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 |
|---|---|---|---|---|---|---|---|---|---|
CHEMBL1293297 | CHEMBL1429158 | Cc1ccc(/C=C2/SC(=O)NC2=S)o1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 170,420 | 1 | 14 | train | 19,039 |
CHEMBL1293297 | CHEMBL1429479 | Cc1ccc(N2C(=O)NC(=O)/C(=C/c3ccoc3)C2=O)cc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 66,520 | 1 | 22 | train | 19,040 |
CHEMBL1293297 | CHEMBL1432590 | O=C(O)c1cccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])c1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 130,760 | 1 | 23 | train | 19,041 |
CHEMBL1293297 | CHEMBL1432627 | O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Sc2nc3ccccc3[nH]2)o1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 219,120 | 1 | 32 | train | 19,042 |
CHEMBL1293297 | CHEMBL1440303 | CNC(=O)c1nnsc1[S+]([O-])c1ccc(Cl)cc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 108,430 | 1 | 18 | train | 19,043 |
CHEMBL1293297 | CHEMBL1442788 | Cc1c(Cl)sn(-c2ccc(Cl)cc2)c1=O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 118,460 | 1 | 15 | train | 19,044 |
CHEMBL1293297 | CHEMBL1445039 | O=C1NC(=S)S/C1=C\c1coc2ccc(O)cc2c1=O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 111,690 | 1 | 20 | train | 19,045 |
CHEMBL1293297 | CHEMBL1447211 | CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(-c2ccccc2C(=O)O)o1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 70,340 | 1 | 31 | train | 19,046 |
CHEMBL1293297 | CHEMBL1452185 | O=C1CCCC(=O)C1=NNc1cccc(C(=O)O)c1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 120,060 | 1 | 19 | train | 19,047 |
CHEMBL1293297 | CHEMBL1456386 | O=c1c(C(c2ccccn2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 152,360 | 1 | 31 | train | 19,048 |
CHEMBL1293297 | CHEMBL1457077 | CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)O)c4)o3)C(=N)N21 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 13,480 | 1 | 32 | train | 19,049 |
CHEMBL1293297 | CHEMBL1458441 | O=C1NC(=S)/C(=C\c2ccc(-c3ccccc3Cl)o2)S1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 194,100 | 1 | 20 | train | 19,050 |
CHEMBL1293297 | CHEMBL1459778 | C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)c1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 166,770 | 1 | 39 | train | 19,051 |
CHEMBL1293297 | CHEMBL1460052 | CC1C=CC(C)C(C(=O)O)C1C(=O)O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 143,560 | 1 | 14 | train | 19,052 |
CHEMBL1293297 | CHEMBL1462687 | O=C(Nc1cccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)c1)c1ccc(-c2ccccc2)cc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 146,850 | 1 | 34 | train | 19,053 |
CHEMBL1293297 | CHEMBL1480604 | CN1CCN(C(=S)NC(=O)c2ccc(Cl)cc2)CC1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 132,000 | 1 | 19 | train | 19,054 |
CHEMBL1293297 | CHEMBL1488814 | Cc1cc(N)n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)n1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 122,710 | 1 | 24 | train | 19,055 |
CHEMBL1293297 | CHEMBL1488925 | N=C1/C(=C\c2ccc(-c3ccc(C(=O)O)cc3)o2)C(=O)N=C2SC=C(c3ccccc3)N12 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 182,100 | 1 | 32 | train | 19,056 |
CHEMBL1293297 | CHEMBL1492926 | CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 94,070 | 1 | 32 | train | 19,057 |
CHEMBL1293297 | CHEMBL1492995 | O=C(O)c1ccc(N2C(=O)c3cccc4c(C(=O)O)ccc(c34)C2=O)cc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 98,910 | 1 | 27 | train | 19,058 |
CHEMBL1293297 | CHEMBL1495778 | O=C1C(=Cc2ccc(Br)o2)C(=O)c2ccccc21 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 18,470 | 1 | 18 | train | 19,059 |
CHEMBL1293297 | CHEMBL1501577 | COC(=O)c1ccccc1NC(=O)CCS(=O)(=O)c1ccc(Br)cc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 28,630 | 1 | 25 | train | 19,060 |
CHEMBL1293297 | CHEMBL1501743 | N=C1/C(=C\c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N=C2SC=C(c3ccccc3)N12 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 129,300 | 1 | 32 | train | 19,061 |
CHEMBL1293297 | CHEMBL1504655 | Cc1ccc(C)n1-c1sccc1C(=O)O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 46,910 | 1 | 15 | train | 19,062 |
CHEMBL1293297 | CHEMBL1508896 | Cn1cnc([N+](=O)[O-])c1S(=O)(=O)c1ccc(Cl)cc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 101,490 | 1 | 19 | train | 19,063 |
CHEMBL1293297 | CHEMBL1509377 | C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@H](C(N)=O)N(C(=O)COc2ccc(Cl)cc2)C3)c1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 118,060 | 1 | 35 | train | 19,064 |
CHEMBL1293297 | CHEMBL1509676 | COC(=O)c1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C2=O)cc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 75,830 | 1 | 33 | train | 19,065 |
CHEMBL1293297 | CHEMBL1510581 | O=C(Nc1ccc(Oc2ccc(C(=O)O)c(C(=O)O)c2)cc1)c1cccs1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 97,350 | 1 | 27 | train | 19,066 |
CHEMBL1293297 | CHEMBL1518952 | COc1ccccc1N1C(=O)C(Cl)=C(Nc2ccccc2O)C1=O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 90,880 | 1 | 24 | train | 19,067 |
CHEMBL1293297 | CHEMBL1530127 | Cc1ccc(CNC(=O)CCS(=O)(=O)c2ccc(Br)cc2)cc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 59,050 | 1 | 23 | train | 19,068 |
CHEMBL1293297 | CHEMBL1530553 | CCCSc1nnc(NC(=O)c2sc3nc(-c4cccs4)ccc3c2N)s1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 166,670 | 1 | 27 | train | 19,069 |
CHEMBL1293297 | CHEMBL1532491 | O=c1oc2ccccc2c(O)c1[C@H]1c2ccc(O)cc2Oc2c1c(=O)oc1ccccc21 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 117,180 | 1 | 32 | train | 19,070 |
CHEMBL1293297 | CHEMBL1535285 | O=C1NN(c2ccccc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 80,400 | 1 | 29 | train | 19,071 |
CHEMBL1293297 | CHEMBL1539235 | O=C(c1coc(=O)c(Br)c1)N1CCOCC1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 88,270 | 1 | 16 | train | 19,072 |
CHEMBL1293297 | CHEMBL1539325 | CC1(C)CCCN(C(=O)c2coc(=O)c(Br)c2)C1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 21,250 | 1 | 18 | train | 19,073 |
CHEMBL1293297 | CHEMBL1541244 | O=C(O)CSCC(=O)Nc1ccc(-c2nc3ccccc3s2)cc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 86,810 | 1 | 24 | train | 19,074 |
CHEMBL1293297 | CHEMBL1546656 | O=C(CCCN1C(=O)/C(=C/c2ccco2)SC1=S)Nc1ccccc1C(=O)O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 86,020 | 1 | 28 | train | 19,075 |
CHEMBL1293297 | CHEMBL1560833 | Cc1n[nH]c(S/C(=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)C(=O)O)n1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 61,870 | 1 | 27 | train | 19,076 |
CHEMBL1293297 | CHEMBL1563317 | O=C(O)c1c2c(nc3ccccc13)/C(=C/c1ccc(O)cc1)CC2 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 123,940 | 1 | 24 | train | 19,077 |
CHEMBL1293297 | CHEMBL1564810 | CC(=O)NC1=NC(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)O)c3)c2C)S1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 93,770 | 1 | 27 | train | 19,078 |
CHEMBL1293297 | CHEMBL1565164 | O=C1Nc2ccccc2C(=O)C1(Cl)Cc1ccccc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 62,930 | 1 | 20 | train | 19,079 |
CHEMBL1293297 | CHEMBL1567396 | CC(=O)c1ccc2c(c1)C1C=CCC1C(C(=O)O)N2 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 109,790 | 1 | 19 | train | 19,080 |
CHEMBL1293297 | CHEMBL1571258 | O=C1NC(=O)C(=Cc2ccc(Sc3ccccc3)o2)C(=O)N1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 368,900 | 1 | 22 | train | 19,081 |
CHEMBL1293297 | CHEMBL1571704 | N=C1S/C(=C\c2ccc(-c3ccccc3C(=O)O)o2)C(=O)N1c1ccc2c(c1)OCO2 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 153,240 | 1 | 31 | train | 19,082 |
CHEMBL1293297 | CHEMBL1571824 | O=C(O)C1C2C=CC(CC2)C1C(=O)O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 113,990 | 1 | 14 | train | 19,083 |
CHEMBL1293297 | CHEMBL1573529 | CCN(CC)c1ccc(/C=C2\C(=O)c3ccc(C(=O)O)cc3C2=O)cc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 37,680 | 1 | 26 | train | 19,084 |
CHEMBL1293297 | CHEMBL1574206 | COc1ccc(OCc2cc(C(=O)O)c(C)o2)cc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 51,700 | 1 | 19 | train | 19,085 |
CHEMBL1293297 | CHEMBL1583537 | N#C/C(=C\c1ccc(O)c([N+](=O)[O-])c1)c1nc2ccccc2s1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 71,820 | 1 | 23 | train | 19,086 |
CHEMBL1293297 | CHEMBL1588411 | Cc1nnc(Sc2cc(NCCCO)c([N+](=O)[O-])c3nonc23)s1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 77,780 | 1 | 24 | train | 19,087 |
CHEMBL1293297 | CHEMBL1604012 | N#C/C(=C/c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)o1)c1nc2ccccc2s1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 19,120 | 1 | 30 | train | 19,088 |
CHEMBL1293297 | CHEMBL1609419 | CC(=O)OCCNc1cc(Sc2nc3ccccc3[nH]2)c2nonc2c1[N+](=O)[O-] | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 116,160 | 1 | 29 | train | 19,089 |
CHEMBL1293297 | CHEMBL1966224 | Oc1ccc(/C=N/N=C(c2ccccc2)c2ccccc2)c(O)c1O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 19,290 | 1 | 25 | train | 19,090 |
CHEMBL1293297 | CHEMBL1967185 | O=C(N/N=C/c1ccc(-c2ccc(Cl)c(C(=O)O)c2)o1)c1cc2c(ccc3ccccc32)o1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 58,780 | 1 | 33 | train | 19,091 |
CHEMBL1293297 | CHEMBL1981657 | N/C(=N\N=C/c1ccc(-c2ccc(O)c(C(=O)O)c2)o1)N[N+](=O)[O-] | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 28,410 | 1 | 24 | train | 19,092 |
CHEMBL1293297 | CHEMBL1987928 | O=C1CSC(=S)N1/N=C/c1ccc(O)c(O)c1O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 7,790 | 1 | 18 | train | 19,093 |
CHEMBL1293297 | CHEMBL1991573 | O=C(O)c1cccc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)c1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 101,440 | 1 | 28 | train | 19,094 |
CHEMBL1293297 | CHEMBL1995948 | O=C(O)c1cccc(-n2cccc2/C=N/O)c1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 91,570 | 1 | 17 | train | 19,095 |
CHEMBL1293297 | CHEMBL2001396 | O=C(O)c1cc(C(=O)O)cc(-c2ccc(/C=c3/sc4nc5ccccc5n4c3=O)o2)c1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 34,120 | 1 | 31 | train | 19,096 |
CHEMBL1293297 | CHEMBL2004417 | O=[N+]([O-])c1cc(/C=N/Nc2nc3ccccc3[nH]2)c(O)cc1O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 124,940 | 1 | 23 | train | 19,097 |
CHEMBL1293297 | CHEMBL2005973 | O=C(O)c1cccc(Cn2c(Cl)c(/C=N/NC(=O)c3cc4ccccc4cc3O)sc2=O)c1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 134,170 | 1 | 33 | train | 19,098 |
CHEMBL1293297 | CHEMBL2007178 | O=C(O)c1ccc(-n2cccc2/C=N\NC(=O)c2cc3cc(Br)ccc3o2)cc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 66,040 | 1 | 29 | train | 19,099 |
CHEMBL1293297 | CHEMBL212414 | Cc1ccc(NC(=O)CN2C(=O)N/C(=C\c3cccn3-c3cccc(C(=O)O)c3)C2=O)cc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 102,570 | 1 | 33 | train | 19,100 |
CHEMBL1293297 | CHEMBL236615 | N#C/C(=C\c1ccc(-c2ccc(C(=O)O)cc2)o1)c1nc2ccccc2[nH]1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 51,330 | 1 | 27 | train | 19,101 |
CHEMBL1293297 | CHEMBL255881 | CC(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 61,420 | 1 | 20 | train | 19,102 |
CHEMBL1293297 | CHEMBL257359 | CC(C)C(C(=O)O)N1C(=O)/C(=C/C=C/c2ccco2)SC1=S | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 47,900 | 1 | 22 | train | 19,103 |
CHEMBL1293297 | CHEMBL272465 | Cc1c(Br)c(=O)oc2c(Br)c(O)c(O)cc12 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 55,400 | 1 | 16 | train | 19,104 |
CHEMBL1293297 | CHEMBL28721 | O=C(O)C(S)C(S)C(=O)O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 180,920 | 1 | 10 | train | 19,105 |
CHEMBL1293297 | CHEMBL3145017 | CCc1c(C)[nH]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)c1=O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 157,450 | 1 | 26 | train | 19,106 |
CHEMBL1293297 | CHEMBL3191954 | Cc1cc(/C=c2\sc3nc4ccccc4n3c2=O)c(C)n1-c1ccc(C(=O)O)cc1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 170,830 | 1 | 30 | train | 19,107 |
CHEMBL1293297 | CHEMBL3192541 | CN(C)S(=O)(=O)c1cccc(NC(=S)N/N=C/c2ccc(O)c(O)c2O)c1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 68,400 | 1 | 27 | train | 19,108 |
CHEMBL1293297 | CHEMBL3193405 | Cc1nn(-c2ccccc2Cl)c(Cl)c1/C=N/Nc1cccc(C(=O)O)c1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 136,930 | 1 | 26 | train | 19,109 |
CHEMBL1293297 | CHEMBL3194666 | Nc1nonc1C(=O)N/N=C/c1ccc(-c2cccc(C(=O)O)c2)o1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 188,130 | 1 | 25 | train | 19,110 |
CHEMBL1293297 | CHEMBL3194876 | Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 82,970 | 1 | 21 | train | 19,111 |
CHEMBL1293297 | CHEMBL3195145 | Cc1cc(/C=N/NC(=O)c2cccc(N(C)C)c2)c(C)n1-c1cc(C(=O)O)cc(C(=O)O)c1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 165,650 | 1 | 33 | train | 19,112 |
CHEMBL1293297 | CHEMBL3197264 | O=C(O)c1cccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)c1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 185,200 | 1 | 25 | train | 19,113 |
CHEMBL1293297 | CHEMBL3197798 | Cc1ccc(OCC(=O)N/N=C\c2ccc(-c3cccc(C(=O)O)c3)o2)c(C)c1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 136,640 | 1 | 29 | train | 19,114 |
CHEMBL1293297 | CHEMBL324842 | O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 84,940 | 1 | 26 | train | 19,115 |
CHEMBL1293297 | CHEMBL33864 | O=C(O)CCCCC1CCSS1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 3,910 | 1 | 12 | train | 19,116 |
CHEMBL1293297 | CHEMBL469424 | COC(=O)c1cc(O)cc(OC)c1Oc1cc(C)cc(O)c1C(=O)O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 82,700 | 1 | 25 | train | 19,117 |
CHEMBL1293297 | CHEMBL505670 | O=[N+]([O-])c1ccc(Sc2cccc[n+]2[O-])c2nonc12 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 72,600 | 1 | 20 | train | 19,118 |
CHEMBL1293297 | CHEMBL567422 | O=C1C=CC(=O)N1CCCCCCN1C(=O)C=CC1=O | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 118,320 | 1 | 20 | train | 19,119 |
CHEMBL1293297 | CHEMBL66953 | O=c1c(O)cccc2cc(O)c(O)c(O)c12 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 21,500 | 1 | 16 | train | 19,120 |
CHEMBL1293297 | CHEMBL69612 | O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 19,070 | 1 | 18 | train | 19,121 |
CHEMBL1293297 | CHEMBL81935 | O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12 | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 122,390 | 1 | 34 | train | 19,122 |
CHEMBL1293297 | CHEMBL964 | CCN(CC)C(=S)SSC(=S)N(CC)CC | MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGAS... | P9WMN3 | 85,030 | 1 | 16 | train | 19,123 |
CHEMBL1293304 | CHEMBL102714 | Cn1cc(C2=C(c3ccc(Cl)cc3Cl)C(=O)NC2=O)c2ccccc21 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 25,978 | 1 | 25 | train | 19,214 |
CHEMBL1293304 | CHEMBL1085163 | COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 69,710 | 1 | 24 | train | 19,215 |
CHEMBL1293304 | CHEMBL1200938 | CC[C@@H](CO)NC(=O)[C@@H]1C=C2c3cccc4c3c(cn4C)C[C@H]2N(C)C1.O=C(O)/C=C\C(=O)O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 12,291.5 | 1 | 34 | train | 19,216 |
CHEMBL1293304 | CHEMBL122330 | O=C(CNS(=O)(=O)c1ccc([N+](=O)[O-])cc1)N/N=C/c1ccc(O)cc1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 8,979 | 1 | 27 | train | 19,217 |
CHEMBL1293304 | CHEMBL1255778 | Cl.NC(CO)C(=O)NNCc1ccc(O)c(O)c1O | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 37,451 | 1 | 19 | train | 19,218 |
CHEMBL1293304 | CHEMBL1257041 | Br.CN1CCc2cc(O)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 5,410 | 1 | 22 | train | 19,219 |
CHEMBL1293304 | CHEMBL1284 | O=C(O)Cc1ccc(O)c(O)c1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 49,832 | 1 | 12 | train | 19,220 |
CHEMBL1293304 | CHEMBL1299808 | Fc1ccc(NCc2cccnc2)cc1F | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 15,444 | 1 | 16 | train | 19,221 |
CHEMBL1293304 | CHEMBL1299990 | COC(=O)c1ccccc1NCc1cc(=O)oc2cc(O)c(O)cc12 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 19,019 | 1 | 25 | train | 19,222 |
CHEMBL1293304 | CHEMBL1300605 | CCOC(=O)c1ccc(-c2ccc(C=O)o2)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 43,567 | 1 | 18 | train | 19,223 |
CHEMBL1293304 | CHEMBL1301052 | CCN(CC)c1ccc(N/C=C2/C(=O)NC(=O)N(c3ccc(OC)cc3)C2=O)cc1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 9,582 | 1 | 30 | train | 19,224 |
CHEMBL1293304 | CHEMBL1301595 | CCCCC1=CC2=CC(=O)C(C)(OC(=O)CC)C(=O)C2=CO1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 27,750 | 1 | 22 | train | 19,225 |
CHEMBL1293304 | CHEMBL1302328 | Cc1cc(C(=O)O)ccc1-c1ccc(/C=C2\NC(=O)N(Cc3ccc(F)cc3)C2=O)o1 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 195,187 | 1 | 31 | train | 19,226 |
CHEMBL1293304 | CHEMBL1303188 | CCN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3O)C2=O)c2ccccc21 | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 7,473 | 1 | 29 | train | 19,227 |
CHEMBL1293304 | CHEMBL1303235 | CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)[C@@H]2c1ccccc1[N+](=O)[O-] | MADNDFLSGEAIMVFKKEILDSHSDFTRSLSHQSASPEAYDQENVFSQDFQPFMKQDKETQNSASQPTSEQSLANRDPCTVPDDLREEMMRQRRKEDAFKTALCDAYKRSQACSYGDQCRFAHGVHELRLPMNPRGRNHPKYKTVLCDKFSMTGNCKYGTRCQFIHKIVDGNAAKLASGAHANTSSKSPARNAAAHNHSLFVPQGSTDRSMDLNQSLPIRQSDLVRAFARATRLDVSGYNSTAQLAQYFESQFQRIQQLSSHHH | G5EF15 | 22,335 | 1 | 25 | train | 19,228 |
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