seq
stringlengths 24
4.72k
| smiles
stringlengths 4
443
| affinity_uM
float32 0
400k
| neg_log10_affinity_M
float32 0.4
15.2
| affinity
float32 -3.14
4.69
| contacts_5A
sequence | contacts_8A
sequence | contacts_11A
sequence | contacts_15A
sequence |
---|---|---|---|---|---|---|---|---|
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | CCC(C)CN(CC(O)C(CC1CCCCC1)NC(=O)OC1COC2OCCC12)S(=O)(=O)C1CCC(C(O)CO)CC1 | 0.000504 | 9.297569 | 1.561476 | [
4118,
4119,
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4134,
4136,
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FVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQDDCYKFAISQSSTGTVMGAVIMEGFYVVFDRARKRIGFAVSACHHDEFRTAAVEGPFVTLDMEDCGYN | Cc1cc2cc(c1)C(O)[NH2+]C(c1ccccc1)C/C=C/COCC(C(O)C[NH2+]Cc1cccc(C(C)C)c1)NC2=O | 0.078 | 7.107905 | 0.403905 | [
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] |
LSALNPELVQAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLKIHCAVKSLNRGEVSQFLTEGIIMKDFSHPNVLSLLGICLRSEGSPLVVLPYMKHGDLRNFIRNETHNPTVKDLIGFGLQVAKGMKFLASKKFVHRDLAARNCMLDEKFTVKVADFGKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGAPPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFSELVSRISAIFSTFIGEHYVHVNATYVNVK | CCOc1ccn(-c2ccc(F)cc2)c(=O)c1C(=O)Nc1ccc(Oc2ccnc(N)c2Cl)c(F)c1 | 0.0046 | 8.337242 | 1.053797 | [
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] |
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE | Cc1cnc(Nc2ccc(OCC[NH+]3CCCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1 | 0.29 | 6.537602 | 0.102412 | [
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