seq
stringlengths 9
7.18k
| smiles
stringlengths 1
1.98k
| affinity_uM
float32 0
1M
| neg_log10_affinity_M
float32 0
15
| smiles_can
stringlengths 1
2.02k
| affinity
float32 -4.17
5.45
|
|---|---|---|---|---|---|
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL | C/C=C/CCCC[C@@H]1S[C@H](C(=O)N1C/C=C/Cc1ccc(cc1)C(=O)O)CC(=O)N(Cc1ccccc1)Cc1ccccc1 | 0.07 | 7.154902 | C/C=C/CCCC[C@@H]1S[C@@H](CC(=O)N(Cc2ccccc2)Cc2ccccc2)C(=O)N1C/C=C/Cc1ccc(C(=O)O)cc1 | 0.415968 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL | CC/C=C/C=C/C[C@@H]1S[C@H](C(=O)N1CCCCc1ccc(cc1)C(=O)O)CC(=O)N(Cc1ccccc1)Cc1ccccc1 | 0.07 | 7.154902 | CC/C=C/C=C/C[C@@H]1S[C@@H](CC(=O)N(Cc2ccccc2)Cc2ccccc2)C(=O)N1CCCCc1ccc(C(=O)O)cc1 | 0.415968 |
ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL | CC/C=C/C=C/C[C@@H]1S[C@H](C(=O)N1C/C=C/Cc1ccc(cc1)C(=O)O)CC(=O)N(Cc1ccccc1)Cc1ccccc1 | 0.07 | 7.154902 | CC/C=C/C=C/C[C@@H]1S[C@@H](CC(=O)N(Cc2ccccc2)Cc2ccccc2)C(=O)N1C/C=C/Cc1ccc(C(=O)O)cc1 | 0.415968 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | O=C[C@H](Cc1ccc2c(c1)cccc2)NC(=O)[C@@H](NC(=O)[C@H](C1CCCCC1)N)CCCN=C(N)N | 0.00009 | 10.045757 | NC(N)=NCCC[C@H](NC(=O)[C@@H](N)C1CCCCC1)C(=O)N[C@H](C=O)Cc1ccc2ccccc2c1 | 2.269235 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE | CC[C@@H]([C@@H](C(=O)N1CCC[C@H]1C(=O)NC(C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CCC(=O)O)CC1CCCCC1)Cc1ccc(cc1)O)(C)C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccc(cc1)O)CCC(=O)O)CCC(=O)O)C | 0.00009 | 10.045757 | CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](CCC(=O)O)C(=O)O | 2.269235 |
ITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGDGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSEMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK | ONC(=O)[C@H](CC(C)C)N | 190 | 3.721246 | CC(C)C[C@H](N)C(=O)NO | -1.785276 |
RSKYIVIEGLEGAGKTTARNVVVETLEQLGIRDMVFTREPGGTQLAEKLRSLLLDIKSVGDEVITDKAEVLMFYAARVQLVETVIKPALANGTWVIGDRHDLSTQAYQGGGRGIDQHMLATLRDAVLGDFRPDLTLYLDVTPEVGLKRARARGELDRIEQESFDFFNRTRARYLELAAQDKSIHTIDATQPLEAVMDAIRTTVTHWVKEL | O[C@H]1C[C@@H](O[C@@H]1CO[P@@](=O)(O[P@](=O)(O[P@@](=O)(O[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)O)O)O)O)n1cc(C)c(=O)[nH]c1=O | 0.02 | 7.69897 | Cc1cn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=O | 0.764759 |
MDLLAELQWRGLVNQTTDEDGLRKLLNEERVTLYCGFDPTADSLHIGHLATILTMRRFQQAGHRPIALVGGATGLIGDPSGKKSERTLNAKETVEAWSARIKEQLGRFLDFEADGNPAKIKNNYDWIGPLDVITFLRDVGKHFSVNYMMAKESVQSRIETGISFTEFSYMMLQAYDFLRLYETEGCRLQIGGSDQWGNITAGLELIRKTKGRAFGLTIPLVTKADGTKFGKTESGTIWLDKEKTSPYEFYQFWINTDDRDVIRYLKYFTFLSKEEIEALEQELREAPEKRAAQKTLAEEVTKLVHGEEALRQAIRYA | OC(=O)[C@H](Cc1ccc(cc1)O)N | 11.6 | 4.935542 | N[C@@H](Cc1ccc(O)cc1)C(=O)O | -1.006817 |
PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTLEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL | CC[C@H](c1c(=O)oc2c(c1O)cccc2)c1cccc(c1)NC(=O)CNC(=O)OC(C)(C)C | 0.16 | 6.79588 | CC[C@@H](c1cccc(NC(=O)CNC(=O)OC(C)(C)C)c1)c1c(O)c2ccccc2oc1=O | 0.185807 |
AGVGTVPMTDYGNDIEYYGQVTIGTPGKKFNLDFDTGSSDLWIASTLCTNCGSGQTKYDPNQSSTYQADGRTWSISYGDGSSASGILAKDNVNLGGLLIKGQTIELAKREAASFASGPNDGLLGLGFDTITTVRGVKTPMDNLISQGLISRPIFGVYLGKAKNGGGGEYIFGGYDSTKFKGSLTTVPIDNSRGWWGITVDRATVGTSTVASSFDGILDTGTTLLILPNNIAASVARAYGASDNGDGTYTISCDTSAFKPLVFSINGASFQVSPDSLVFEEFQGQCIAGFGYGNWGFAIIGDTFLKNNYVVFNQGVPEVQIAPVAE | CC(C[C@@H]1NC(=O)[C@H](CSSCCNC(=O)CNC(=O)[C@@H](NC(=O)C[C@@H]1O)CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C | 0.017 | 7.769551 | CC(C)C[C@@H]1NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2)CSSCCNC(=O)CNC1=O | 0.810007 |
ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITQTGASGNNFVECT | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1[nH]c(N)nc2=O | 255 | 3.59346 | Nc1nc(=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3OP(=O)(O)O)c2[nH]1 | -1.867197 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)OC)Cc1ccccc1)NC(=O)[C@H](C(C)C)NC[C@@H]([C@H](CC(C)C)N)O)C | 0.96 | 6.017729 | CC[C@H](C)[C@H](NC(=O)[C@@H](NC[C@H](O)[C@@H](N)CC(C)C)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC | -0.313049 |
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGATTPTLGFASK | NCCCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)N(C[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1)CC1=NC=NC1)CC1CCCCC1)O)CC(C)C | 0.27 | 6.568636 | CC(C)CN(C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1=NC=NC1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)O | 0.040126 |
PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTLEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL | CC[C@H]([C@H]1C(=O)O[C@@H]2C(=C1O)CCCCCC2)c1ccccc1 | 0.075 | 7.124939 | CC[C@@H](c1ccccc1)[C@H]1C(=O)O[C@H]2CCCCCCC2=C1O | 0.396759 |
AGVGTVPMTDYGNDIEYYGQVTIGTPGKKFNLDFDTGSSDLWIASTLCTNCGSGQTKYDPNQSSTYQADGRTWSISYGDGSSASGILAKDNVNLGGLLIKGQTIELAKREAASFASGPNDGLLGLGFDTITTVRGVKTPMDNLISQGLISRPIFGVYLGKAKNGGGGEYIFGGYDSTKFKGSLTTVPIDNSRGWWGITVDRATVGTSTVASSFDGILDTGTTLLILPNNIAASVARAYGASDNGDGTYTISCDTSAFKPLVFSINGASFQVSPDSLVFEEFQGQCIAGFGYGNWGFAIIGDTFLKNNYVVFNQGVPEVQIAPVAE | O=CC[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)C[C@@H]([C@@H](NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CC(C)C)CC(C)C)O)C)CC(C)C)O | 0.017 | 7.769551 | CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC=O)C(C)C)C(C)C | 0.810007 |
ANTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN | OB(CCc1ccccc1)O | 26.68 | 4.573814 | OB(O)CCc1ccccc1 | -1.238713 |
ARSTNTFNYATYHTLDEIYDFMDLLVAQHPELVSKLQIGRSYEGRPIYVLKFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTENYGQNPSFTAILDSMDIFLEIVTNPNGFAFTHSENRLWRKTRSVTSSSLCVGVDANRNWDAGFGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKNHGNFKAFLSIHSYSQLLLYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQASGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTIMEHTVNN | O=C(N[C@H](C(=O)N[C@H]([P@](=O)(O[C@H](C(=O)O)Cc1ccccc1)O)C)C)OCc1ccccc1 | 0.000003 | 11.522879 | C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O | 3.216186 |
ACDYTCGSNCYSSSDVSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNFVECT | OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)N1CNc2c1ncnc2N | 4,300 | 2.366532 | Nc1ncnc2c1NCN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O | -2.653755 |
PQFSLWKRPVVTAYIEGQPVEVLLDTGADDSIVAGIELGNNYSPKIVGGIGGFINTLEYKNVEIEVLNKKVRATIMTGDTPINIFGRNILTALGMSLNL | CC[C@H](c1c(=O)oc2c(c1O)CCCC=C2)c1ccccc1 | 0.48 | 6.318759 | CC[C@@H](c1ccccc1)c1c(O)c2c(oc1=O)C=CCCC2 | -0.120065 |
NLKLGFLVKQPEEPWFQTEWKFADKAGKDLGFEVIKIAVPDGEKTLNAIDSLAASGAKGFVICTPDPKLGSAIVAKARGYDMKVIAVDDQFVNAKGKPMDTVPLVMLAATKIGERQGQELYKEMQKRGWDVKESAVMAITANELDTARRRTTGSMDALKAAGFPEKQIYQVPTKSNDIPGAFDAANSMLVQHPEVKHWLIVGMNDSTVLGGVRATEGQGFKAADIIGIGINGVDAVSELSKAQATGFYGSLLPSPDVHGYKSSEMLYNWVAKDVEPPKFTEVTDVVLITRDNFKEELEKKGLGGK | O[C@H]1[C@@H](C)O[C@H]([C@@H]([C@H]1O)O)O | 0.35 | 6.455932 | C[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O | -0.032127 |
NRDPASDQMKHWKEQRAAQKPDVLTTGGGNPVGDKLNSLTVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITRYSKAKVFEHIGKRTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDALLFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMDGYGSHTFKLVNADGEAVYCKFHYKTDQGIKNLSVEDAARLAHEDPDYGLRDLFNAIATGNYPSWTLYIQVMTFSEAEIFPFNPFDLTKVWPHGDYPLIPVGKLVLNRNPVNYFAEVEQLAFDPSNMPPGIEPSPDKMLQGRLFAYPDTHRHRLGPNYLQIPVNCPYRARVANYQRDGPMCMMDNQGGAPNYYPNSFSAPEHQPSALEHRTHFSGDVQRFNSANDDNVTQVRTFYLKVLNEEQRKRLCENIAGHLKDAQLFIQKKAVKNFSDVHPEYGSRIQALLDKYN | O[C@@H]1[C@H](O)[C@H](O[C@H]1N1C=CC=C(C1)C(=O)N)CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)OP(=O)(O)O)n1cnc2c1ncnc2N)O)O | 0.01 | 8 | NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1 | 0.957743 |
ARSTNTFNYATYHTLDEIYDFMDLLVAQHPELVSKLQIGRSYEGRPIYVLKFSTGGSNRPAIWIDLGIHSREWITQATGVWFAKKFTENYGQNPSFTAILDSMDIFLEIVTNPNGFAFTHSENRLWRKTRSVTSSSLCVGVDANRNWDAGFGKAGASSSPCSETYHGKYANSEVEVKSIVDFVKNHGNFKAFLSIHSYSQLLLYPYGYTTQSIPDKTELNQVAKSAVAALKSLYGTSYKYGSIITTIYQASGGSIDWSYNQGIKYSFTFELRDTGRYGFLLPASQIIPTAQETWLGVLTIMEHTVNN | O=C(N[C@H](C(=O)N[C@H]([P@](=O)(O[C@H](C(=O)O)Cc1ccccc1)O)C(C)C)Cc1ccccc1)OCc1ccccc1 | 0 | 13.958608 | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)[P@@](=O)(O)O[C@@H](Cc1ccccc1)C(=O)O | 4.77768 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O=C1O[C@@H]2CCCCCCC2=C([C@@H]1[C@H](c1cccc(c1)NS(=O)(=O)c1ccccc1)C1CC1)O | 0.0032 | 8.49485 | O=C1O[C@@H]2CCCCCCC2=C(O)[C@@H]1[C@H](c1cccc(NS(=O)(=O)c2ccccc2)c1)C1CC1 | 1.274981 |
KQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAFPDKVAIQLNDTHPSLAIPELMRVLVDLERLDWDKAWEVTVKTCAYTNHTVIPEALERWPVHLLETLLPRHLQIIYEINQRFLNRVAAAFPGDVDRLRRMSLVEEGAVKRINMAHLCIAGSHAVNGVARIHSEILKKTIFKDFYELEPHKFQNKTNGITPRRWLVLCNPGLAEIIAERIGEEYISDLDQLRKLLSYVDDEAFIRDVAKVKQENKLKFAAYLEREYKVHINPNSLFDVQVKRIHEYKRQLLNCLHVITLYNRIKKEPNKFVVPRTVMIGGKAAPGYHMAKMIIKLITAIGDVVNHDPVVGDRLRVIFLENYRVSLAEKVIPAADLSEQISTAGTEASGTGNMKFMLNGALTIGTMDGANVEMAEEAGEENFFIFGMRVEDVDRLDQRGYNAQEYYDRIPELRQIIEQLSSGFFSPKQPDLFKDIVNMLMHHDRFKVFADYEEYVKCQERVSALYKNPREWTRMVIRNIATSGKFSSDRTIAQYAREIWGVEPSRQRLPAPDEKIP | O[C@@H]1[C@H](O)[C@H](O[C@H]1n1cnc2c1ncnc2N)COP(=O)(O)O | 250 | 3.60206 | Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O | -1.861684 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | O=C[C@@H](NC(=O)[C@H](Cc1ccc(cc1)OS(O)(O)O)NC(=O)CNC(=O)CNC(=O)[C@@H]1CC=CN1C(=O)[C@H]([C@H](CC)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)Cc1ccccc1)CCC(=O)O)CC(C)C | 8 | 5.09691 | CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)N1C=CC[C@H]1C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccc(OS(O)(O)O)cc1)C(=O)N[C@H](C=O)CC(C)C | -0.903367 |
IVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQF | CC(C[C@@H](C(=O)N1C=CC[C@H]1C(=O)N)NC(=O)[C@@H](NC(=O)[C@H](C1CCCCC1)NC(=O)[C@H](Cc1ccc(cc1)C(=N)N)NC(=O)C)CCCCN(C)C)C | 8 | 5.09691 | CC(=O)N[C@@H](Cc1ccc(C(=N)N)cc1)C(=O)N[C@H](C(=O)N[C@@H](CCCCN(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N1C=CC[C@H]1C(N)=O)C1CCCCC1 | -0.903367 |
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF | O[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1 | 0.0045 | 8.346787 | CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C | 1.180061 |
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGRTTGYQCGTITAKNVTANYAEGAVRGLTQGNACMGRGDSGGSWITSAGQAQGVMSGGNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG | CC(C[C@@H](B(O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)C)C)C | 2 | 5.69897 | CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)N)B(O)O | -0.517399 |
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRKLQTRPSPGPPPAEQLLSQARDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQAWRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSAITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQHGWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALGLRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILEDVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSFMKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQPDPW | CC[Se]C(=N)N | 0.039 | 7.408936 | CC[Se]C(=N)N | 0.578824 |