target_chembl_id stringlengths 9 13 | molecule_chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 331 | sequence stringlengths 93 7.1k | uniprot_id stringlengths 6 10 | standard_value float64 0 561k | active int64 1 1 | heavy_atoms int64 1 100 | split stringclasses 1
value | __index_level_0__ int64 0 894k |
|---|---|---|---|---|---|---|---|---|---|
CHEMBL1075209 | CHEMBL4206766 | O=C1NC(=S)S/C1=C/c1ccc(-c2ccccc2)cc1 | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 2,300 | 1 | 20 | train | 4,600 |
CHEMBL1075209 | CHEMBL4207894 | COC(=O)c1cc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)ccc1N | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 6,500 | 1 | 29 | train | 4,601 |
CHEMBL1075209 | CHEMBL4208245 | O=C1Nc2ccc(Cl)cc2/C1=C\c1ccc(-c2ccccc2)cc1 | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 5,200 | 1 | 24 | train | 4,602 |
CHEMBL1075209 | CHEMBL4208843 | O=C(O)CCN1C(=O)/C(=C/c2c[nH]c3ccccc23)SC1=S | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 6,400 | 1 | 22 | train | 4,603 |
CHEMBL1075209 | CHEMBL4209382 | COC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)cc1 | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 28,000 | 1 | 28 | train | 4,604 |
CHEMBL1075209 | CHEMBL4209679 | O=C1/C(=C/c2ccccn2)SC(=S)N1CCc1nnn[nH]1 | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 27,000 | 1 | 21 | train | 4,605 |
CHEMBL1075209 | CHEMBL4210810 | O=C(O)CCN1C(=O)/C(=C/c2ccc(Cl)c(Cl)c2)SC1=S | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 14,000 | 1 | 21 | train | 4,606 |
CHEMBL1075209 | CHEMBL4211139 | O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3cccc(O)c3)o2)SC1=S | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 1,100 | 1 | 25 | train | 4,607 |
CHEMBL1075209 | CHEMBL4211173 | CN(C)CCN1C(=O)/C(=C\c2ccc(-c3ccccc3)cc2)SC1=S | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 18,000 | 1 | 25 | train | 4,608 |
CHEMBL1075209 | CHEMBL4212904 | O=C(O)CCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 44,000 | 1 | 20 | train | 4,609 |
CHEMBL1075209 | CHEMBL4213232 | O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3ccccc3)cc2)SC1=S | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 3,300 | 1 | 25 | train | 4,610 |
CHEMBL1075209 | CHEMBL4213702 | O=C(O)CCN1C(=O)/C(=C/c2ccco2)SC1=S | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 38,000 | 1 | 18 | train | 4,611 |
CHEMBL1075209 | CHEMBL4213769 | O=C(O)CCN1C(=O)/C(=C\c2cccc(-c3ccccc3)c2)SC1=S | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 20,000 | 1 | 25 | train | 4,612 |
CHEMBL1075209 | CHEMBL4214218 | O=C1/C(=C/c2ccc(O)c(O)c2)SC(=S)N1CCc1nnn[nH]1 | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 45,000 | 1 | 23 | train | 4,613 |
CHEMBL1075209 | CHEMBL4214701 | O=C(O)CCN1C(=O)/C(=C\c2ccc3ccccc3c2)SC1=S | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 3,900 | 1 | 23 | train | 4,614 |
CHEMBL1075209 | CHEMBL4215087 | COC(=O)c1cccc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)c1 | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 7,600 | 1 | 28 | train | 4,615 |
CHEMBL1075209 | CHEMBL4216107 | N#Cc1cccc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)c1 | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 13,000 | 1 | 26 | train | 4,616 |
CHEMBL1075209 | CHEMBL4216670 | O=C(O)CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 15,000 | 1 | 20 | train | 4,617 |
CHEMBL1075209 | CHEMBL4216690 | O=C(O)CCN1C(=O)/C(=C/c2ccc(Oc3ccccc3)cc2)SC1=S | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 6,500 | 1 | 26 | train | 4,618 |
CHEMBL1075209 | CHEMBL4218086 | O=C(O)CCN1C(=O)/C(=C/c2ccccn2)SC1=S | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 51,000 | 1 | 19 | train | 4,619 |
CHEMBL1075209 | CHEMBL4218166 | O=C(O)CCN1C(=O)/C(=C/c2ccc(Cc3ccccc3)cc2)SC1=S | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 7,000 | 1 | 26 | train | 4,620 |
CHEMBL1075209 | CHEMBL4218632 | O=C1/C(=C/c2ccco2)SC(=S)N1CCc1nn[nH]n1 | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 26,000 | 1 | 20 | train | 4,621 |
CHEMBL1075209 | CHEMBL425837 | O=C(Cc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccccc12 | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 15,795 | 1 | 22 | train | 4,622 |
CHEMBL1075209 | CHEMBL54151 | Cl.N=C(N)N/N=C/c1ccc(Cl)cc1 | MDTLAPESTRQNLRSQRLNLLTNEPHQRLESLVKSKEPFASRDNFARFVAAQYLFQHDLEPLYRNEALARLFPGLASRARDDAARADLADLGHPVPEGDQSVREADLSLAEALGWLFVSEGSKLGAAFLFKKAAALELDENFGARHLAEPEGGRAQGWKSFVAILDGIELNEEEERLAAKGASDAFNRFGDLLERTFA | O69002 | 7,000 | 1 | 14 | train | 4,623 |
CHEMBL1075214 | CHEMBL1164951 | Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,110 | 1 | 28 | train | 4,636 |
CHEMBL1075214 | CHEMBL1198873 | CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 257 | 1 | 27 | train | 4,637 |
CHEMBL1075214 | CHEMBL1198914 | O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1I | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 162 | 1 | 26 | train | 4,638 |
CHEMBL1075214 | CHEMBL1339340 | Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 18,600 | 1 | 21 | train | 4,639 |
CHEMBL1075214 | CHEMBL14830 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 0.91 | 1 | 27 | train | 4,640 |
CHEMBL1075214 | CHEMBL1566888 | Nc1ccc(S(=O)(=O)O)cc1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 70,100 | 1 | 11 | train | 4,641 |
CHEMBL1075214 | CHEMBL1814392 | CCOC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,115.5 | 1 | 27 | train | 4,642 |
CHEMBL1075214 | CHEMBL1814395 | CCOC1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,954 | 1 | 28 | train | 4,643 |
CHEMBL1075214 | CHEMBL1814397 | CCOC1Oc2ccc(F)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 518.5 | 1 | 27 | train | 4,644 |
CHEMBL1075214 | CHEMBL1814398 | CCOC1Oc2ccc(Br)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 3,211 | 1 | 27 | train | 4,645 |
CHEMBL1075214 | CHEMBL1814399 | CCOC1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 305 | 1 | 28 | train | 4,646 |
CHEMBL1075214 | CHEMBL2164282 | CCOc1ccc(C(=O)NC(=S)Nc2ccc(S(N)(=O)=O)cc2)cc1Cl | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 46,500 | 1 | 26 | train | 4,647 |
CHEMBL1075214 | CHEMBL2164283 | NS(=O)(=O)c1ccc(NC(=O)c2cc3cc(Cl)cc(Cl)c3oc2=O)cc1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 74,800 | 1 | 26 | train | 4,648 |
CHEMBL1075214 | CHEMBL2164284 | COc1cccc2cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c(=O)oc12 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 16,600 | 1 | 26 | train | 4,649 |
CHEMBL1075214 | CHEMBL2164285 | NS(=O)(=O)c1cc(Cl)c(NC(=O)c2c(O)[nH]c3ccccc3c2=O)c(Cl)c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 15,500 | 1 | 27 | train | 4,650 |
CHEMBL1075214 | CHEMBL2164286 | NS(=O)(=O)c1ccc(NC(=O)c2cc3cc(Cl)ccc3oc2=O)cc1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,740 | 1 | 25 | train | 4,651 |
CHEMBL1075214 | CHEMBL2164287 | Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)Nc1ccc(S(N)(=O)=O)cc1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 45,100 | 1 | 26 | train | 4,652 |
CHEMBL1075214 | CHEMBL2164288 | NS(=O)(=O)c1ccc(N/N=C/c2cccc(Oc3ccccc3)c2)c([N+](=O)[O-])c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 3,990 | 1 | 29 | train | 4,653 |
CHEMBL1075214 | CHEMBL2164289 | NS(=O)(=O)c1ccc(N/N=C/c2c(O)ccc3ccccc23)c([N+](=O)[O-])c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 6,540 | 1 | 27 | train | 4,654 |
CHEMBL1075214 | CHEMBL2164290 | NS(=O)(=O)c1ccc(N/N=C/c2ccc(O)cc2)c([N+](=O)[O-])c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 8,030 | 1 | 23 | train | 4,655 |
CHEMBL1075214 | CHEMBL2164291 | NS(=O)(=O)c1ccc(N/N=C/c2ccccc2O)c([N+](=O)[O-])c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 9,460 | 1 | 23 | train | 4,656 |
CHEMBL1075214 | CHEMBL2164292 | Cc1c(NC(=O)c2ccc3c(c2)NC(=O)CO3)c(=O)n(-c2ccccc2)n1C | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 50,900 | 1 | 28 | train | 4,657 |
CHEMBL1075214 | CHEMBL2164293 | NS(=O)(=O)c1ccc(N/N=C/c2cccc(O)c2)c([N+](=O)[O-])c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 18,400 | 1 | 23 | train | 4,658 |
CHEMBL1075214 | CHEMBL2164294 | O=C(NC(=S)Nc1ccc(S(=O)(=O)c2ccc(NC(=S)NC(=O)c3ccccc3)cc2)cc1)c1ccccc1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 7,100 | 1 | 39 | train | 4,659 |
CHEMBL1075214 | CHEMBL223344 | Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Nc3nc(Cl)nc(Nc4cccc(S(=O)(=O)[O-])c4)n3)c(S(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+].[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 3,070 | 1 | 54 | train | 4,660 |
CHEMBL1075214 | CHEMBL2408699 | O=c1c(C2Nc3ccccc3S(=O)(=O)N2)coc2ccccc12 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,995.5 | 1 | 23 | train | 4,661 |
CHEMBL1075214 | CHEMBL2408700 | O=c1c(C2Nc3ccccc3S(=O)(=O)N2)coc2ccc(F)cc12 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,419.5 | 1 | 24 | train | 4,662 |
CHEMBL1075214 | CHEMBL2408702 | CCOC1Oc2c(Br)cc(Br)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 21,005 | 1 | 28 | train | 4,663 |
CHEMBL1075214 | CHEMBL2408703 | CCOC1Oc2ccc(CC)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 52.85 | 1 | 28 | train | 4,664 |
CHEMBL1075214 | CHEMBL256057 | Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2)c2c1C(=O)c1ccccc1C2=O.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 15,200 | 1 | 29 | train | 4,665 |
CHEMBL1075214 | CHEMBL271673 | Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Cl)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 4,810 | 1 | 30 | train | 4,666 |
CHEMBL1075214 | CHEMBL3087995 | Nc1ccc2cc(S(=O)(=O)O)cc(O)c2c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 10,400 | 1 | 16 | train | 4,667 |
CHEMBL1075214 | CHEMBL3087998 | Nc1ccc(Nc2ccc([N+](=O)[O-])cc2)c(S(=O)(=O)O)c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 72,900 | 1 | 21 | train | 4,668 |
CHEMBL1075214 | CHEMBL3087999 | Nc1c(O)cc(S(=O)(=O)O)c2cc([N+](=O)[O-])ccc12 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 31,600 | 1 | 19 | train | 4,669 |
CHEMBL1075214 | CHEMBL3088000 | CC1=NN(c2ccc(S(=O)(=O)O)cc2)C(=O)C1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 44,300 | 1 | 17 | train | 4,670 |
CHEMBL1075214 | CHEMBL3220831 | Nc1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 898 | 1 | 25 | train | 4,671 |
CHEMBL1075214 | CHEMBL3606055 | Cn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c1=O | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,860 | 1 | 26 | train | 4,672 |
CHEMBL1075214 | CHEMBL3606064 | O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc1F | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 14.8 | 1 | 26 | train | 4,673 |
CHEMBL1075214 | CHEMBL3606109 | Cc1cn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 338 | 1 | 26 | train | 4,674 |
CHEMBL1075214 | CHEMBL3797206 | CCOC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 7,946 | 1 | 32 | train | 4,675 |
CHEMBL1075214 | CHEMBL3797302 | COC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,472 | 1 | 25 | train | 4,676 |
CHEMBL1075214 | CHEMBL3797319 | CCOC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(=O)(=O)Nc2ccc(OC)nn2)cc1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 570.85 | 1 | 34 | train | 4,677 |
CHEMBL1075214 | CHEMBL3797640 | COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 895.5 | 1 | 26 | train | 4,678 |
CHEMBL1075214 | CHEMBL3798555 | CC(C)OC1Oc2ccccc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 283 | 1 | 27 | train | 4,679 |
CHEMBL1075214 | CHEMBL3798620 | COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1ccc(S(N)(=O)=O)cc1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 5,286 | 1 | 27 | train | 4,680 |
CHEMBL1075214 | CHEMBL3798795 | CCCCOC1Oc2ccccc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,891 | 1 | 28 | train | 4,681 |
CHEMBL1075214 | CHEMBL3799027 | COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 686 | 1 | 26 | train | 4,682 |
CHEMBL1075214 | CHEMBL3799469 | COC1Oc2ccccc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,252 | 1 | 25 | train | 4,683 |
CHEMBL1075214 | CHEMBL3799691 | COC1Oc2ccc(Cl)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,246.5 | 1 | 26 | train | 4,684 |
CHEMBL1075214 | CHEMBL3800324 | COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1ccccc1S(N)(=O)=O | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 963.5 | 1 | 27 | train | 4,685 |
CHEMBL1075214 | CHEMBL3800429 | COC1Oc2c(Cl)cc(Cl)cc2C(=O)/C1=C\Nc1cccc(S(N)(=O)=O)c1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 2,519.5 | 1 | 27 | train | 4,686 |
CHEMBL1075214 | CHEMBL404450 | Cc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 360,000 | 1 | 30 | train | 4,687 |
CHEMBL1075214 | CHEMBL4279925 | CCN(CC)CC.CCN(CC)CC.CO/N=c1/ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 257 | 1 | 41 | train | 4,688 |
CHEMBL1075214 | CHEMBL4291244 | CCN(CC)CC.CCN(CC)CC.O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 112 | 1 | 47 | train | 4,689 |
CHEMBL1075214 | CHEMBL4299847 | O=c1[nH]/c(=N\OCc2ccccc2)ccn1[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 112 | 1 | 33 | train | 4,690 |
CHEMBL1075214 | CHEMBL445413 | Cc1cccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c1.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 12,300 | 1 | 30 | train | 4,691 |
CHEMBL1075214 | CHEMBL450832 | Nc1ccccc1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 47,000 | 1 | 30 | train | 4,692 |
CHEMBL1075214 | CHEMBL495796 | Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1N.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 36,000 | 1 | 33 | train | 4,693 |
CHEMBL1075214 | CHEMBL495834 | Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1S(=O)(=O)[O-].[Na+].[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 10,000 | 1 | 35 | train | 4,694 |
CHEMBL1075214 | CHEMBL496012 | Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 297 | 1 | 30 | train | 4,695 |
CHEMBL1075214 | CHEMBL496022 | Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(S(=O)(=O)[O-])cc2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 3,430 | 1 | 34 | train | 4,696 |
CHEMBL1075214 | CHEMBL496030 | Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 620 | 1 | 30 | train | 4,697 |
CHEMBL1075214 | CHEMBL498423 | Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3ccccc23)c2c1C(=O)c1ccccc1C2=O.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 530 | 1 | 33 | train | 4,698 |
CHEMBL1075214 | CHEMBL50 | O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 45.3 | 1 | 22 | train | 4,699 |
CHEMBL1075214 | CHEMBL507060 | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1 | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,830 | 1 | 25 | train | 4,700 |
CHEMBL1075214 | CHEMBL521709 | Nc1cc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)ccc1S(=O)(=O)[O-].[Na+].[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 25,200 | 1 | 35 | train | 4,701 |
CHEMBL1075214 | CHEMBL522725 | Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2O)c2c1C(=O)c1ccccc1C2=O.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,840 | 1 | 30 | train | 4,702 |
CHEMBL1075214 | CHEMBL524064 | Nc1c(S(=O)(=O)[O-])cc(Nc2ccccc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 6,530 | 1 | 32 | train | 4,703 |
CHEMBL1075214 | CHEMBL583969 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 197 | 1 | 27 | train | 4,704 |
CHEMBL1075214 | CHEMBL589310 | Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3c(S(=O)(=O)[O-])cccc23)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 11,700 | 1 | 38 | train | 4,705 |
CHEMBL1075214 | CHEMBL590956 | Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 260 | 1 | 33 | train | 4,706 |
CHEMBL1075214 | CHEMBL592194 | Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3cc(S(=O)(=O)[O-])ccc23)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 15,300 | 1 | 38 | train | 4,707 |
CHEMBL1075214 | CHEMBL592447 | Nc1c(S(=O)(=O)[O-])cc(Nc2cccc3cccc(S(=O)(=O)[O-])c23)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 6,050 | 1 | 38 | train | 4,708 |
CHEMBL1075214 | CHEMBL592448 | Cc1ccc2ccccc2c1Nc1cc(S(=O)(=O)[O-])c(N)c2c1C(=O)c1ccccc1C2=O.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 2,740 | 1 | 34 | train | 4,709 |
CHEMBL1075214 | CHEMBL597197 | Nc1c(S(=O)(=O)[O-])cc(Nc2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,470 | 1 | 33 | train | 4,710 |
CHEMBL1075214 | CHEMBL597203 | Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(Oc3ccccc3)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+] | MRPAAATAPKWLLLALSALLPLWPTAKSWELTIMHTNDVHSRLEQTSDDSTKCLNASLCVGGVARLFTKVQQIRKEEPNVLLLDAGDQYQGTIWFTVYKGLEVAHFMNLLGYDAMALGNHEFDNGVEGLIDPLLRNVKFPILSANIKARGPLAPQISGLYLPYKVLSVGGEVVGIVGYTSKETPFLSNPGTNLVFEDEVTALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHTNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKVEFDDKGNVVTSYGNPILLNSTIREDAAIKADINQWRIKLDNYSTQELGRTIVYLNGSAQECRFRECNMGNLICDAMINNNLRHPDEMFWNHVSMCIVNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDISRKPWDRVVQLKVLCTKCRVPIYEPLEMDKVYKVVLPSYLVNGGDGFQMIKDELLKHDSGDQDISVVSEYISKMKVIYPAVEGRIKFSAASHYQGSFPLIILSFWAVILVLYQ | P21588 | 1,510 | 1 | 36 | train | 4,711 |
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