id int64 553 295M | buildingblock1_smiles stringclasses 271 values | buildingblock2_smiles stringclasses 693 values | buildingblock3_smiles stringclasses 866 values | molecule_smiles stringlengths 44 121 | protein_name stringclasses 3 values | binds int64 0 1 |
|---|---|---|---|---|---|---|
2,079,838 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | COC(=O)c1sccc1N | C#CC[C@@H](Nc1nc(Nc2ccsc2C(=O)OC)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)C(=O)N[Dy] | HSA | 0 |
38,249,006 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | CCOCCCNc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | sEH | 0 |
41,786,254 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | NCCc1ncc(Br)s1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCCc4ncc(Br)s4)nc(Nc4cc(S(C)(=O)=O)ccc4C(=O)N[Dy])n3)n2)cc1 | HSA | 0 |
238,796,835 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | COC(C)(CCN)OC | Nc1cccc(OCc2ccccc2)c1 | COC(C)(CCNc1nc(Nc2cccc(OCc3ccccc3)c2)nc(NC2(CC(=O)N[Dy])CCCCC2)n1)OC | BRD4 | 0 |
200,220,549 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4cc(Br)ccc4CO)nc(Nc4ccc(Cl)nc4C(=O)N[Dy])n3)n2)cc1 | BRD4 | 0 |
153,182,925 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | NCCOc1cccnc1 | O=C(O)c1c(I)c(Nc2nc(NCCOc3cccnc3)nc(NCc3cocn3)n2)c(I)c(C(=O)N[Dy])c1I | BRD4 | 0 |
36,408,491 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.Cn1cncc1CN | NCc1nc2c(s1)CCCC2 | COc1ccc(Nc2nc(NCc3nc4c(s3)CCCC4)nc(NCc3cncn3C)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
221,118,808 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cc1nccn1-c1ncccc1CN | Cc1nccn1-c1ncccc1CNc1nc(Nc2cncc(C(=O)N[Dy])n2)nc(Nc2nc(Cl)ccc2Cl)n1 | HSA | 0 |
121,681,586 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)n[nH]1 | sEH | 0 |
172,200,541 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(NCC(C)(O)CN3CCOCC3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n1)CC2 | HSA | 0 |
217,975,691 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Nc1ccc(Cl)cc1F | CC1(F)CCN(CCNc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3ccc(Cl)cc3F)n2)C1 | sEH | 0 |
140,123,341 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | COc1ccc(N)c(Cl)c1 | COc1ccc(Nc2nc(NCc3noc(C4CCOCC4)n3)nc(Nc3c(C(=O)O)cccc3C(=O)N[Dy])n2)c(Cl)c1 | HSA | 0 |
143,738,296 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | NCCc1nccc(C2CC2)n1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(NCCc2nccc(C3CC3)n2)nc(Nc2cnc(Cl)nc2)n1 | HSA | 0 |
59,290,421 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Cn1nccc1N | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NC(=N)CCCN)nc(Nc2ccnn2C)n1 | sEH | 0 |
152,702,287 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | COC(=O)c1cc(Nc2nc(NCc3ccc(Oc4ccc(Cl)cc4Cl)c(C)c3)nc(Nc3c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c3I)n2)ccc1F | HSA | 0 |
133,135,210 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | Nc1ncnc(=O)[nH]1 | COCOCCCNc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1 | HSA | 0 |
291,384,495 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | NCc1nc2c(s1)CCCC2 | O=C(N[Dy])[C@H]1COCCN1c1nc(NCc2cc3n(n2)CCCO3)nc(NCc2nc3c(s2)CCCC3)n1 | BRD4 | 0 |
132,501,361 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Nc1cncnc1 | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(Nc3cncnc3)nc(Nc3ccc(O)cc3Cl)n2)CC1 | HSA | 0 |
179,242,747 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | N#Cc1ccc(N)cc1C(F)(F)F | N#Cc1ccc(Nc2nc(NCC3CCCC3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
42,667,867 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | COC(=O)c1cc(N)ccc1F | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | COC(=O)c1cc(Nc2nc(NC[C@@H]3CCO[C@H]3c3cn[nH]c3)nc(Nc3cnc(SC)nc3C(=O)N[Dy])n2)ccc1F | HSA | 0 |
196,348,192 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | COc1ccc(N)cc1Cl.Cl | COc1cc(CNc2nc(Nc3ccc(OC)c(Cl)c3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)c(Br)cn1 | HSA | 0 |
24,958,898 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cccc2cnccc12 | CC(O)(CN)CN1CCOCC1 | CCc1cccc(Nc2nc(NCC(C)(O)CN3CCOCC3)nc(Nc3cccc4cnccc34)n2)c1C(=O)N[Dy] | sEH | 0 |
295,124,397 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)OCO2 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2ccc3c(c2)OCO3)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C(=O)N[Dy] | BRD4 | 0 |
230,463,284 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | NCc1cnns1 | O=C(N[Dy])c1nc(Br)cnc1Nc1nc(NCCC2CC2)nc(NCc2cnns2)n1 | sEH | 0 |
200,912,357 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | CC12CCC(CN)(C1)OC2.Cl | Cc1nnc(Nc2nc(NCC34CCC(C)(CO3)C4)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)s1 | sEH | 0 |
85,704,125 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCC3(CO)CC4C=CC3C4)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)n1 | sEH | 0 |
36,206,716 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ccc(C(CN)N2CCOCC2)cc1OC | Cc1csc(N)n1 | COc1ccc(Nc2nc(NCC(c3ccc(OC)c(OC)c3)N3CCOCC3)nc(Nc3nc(C)cs3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
110,112,630 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Nc1cc[nH]c(=O)n1 | CC1=CCN(CCNc2nc(Nc3cc[nH]c(=O)n3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)CC1 | BRD4 | 0 |
271,910,442 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NC[C@@H]4CCCO4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc([N+](=O)[O-])cc4)n3)ccc2n1 | BRD4 | 0 |
66,705,477 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cc(F)c(Cl)cc1N | Cl.Cl.NCc1nccc2[nH]ccc12 | COc1cc(F)c(Cl)cc1Nc1nc(NCc2nccc3[nH]ccc23)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
178,336,308 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCC3CCC(C(F)F)CC3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
32,450,876 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Nc1cc(Cl)ccn1 | NCCc1nccc(C2CC2)n1 | COc1cc(Nc2nc(NCCc3nccc(C4CC4)n3)nc(Nc3cc(Cl)ccn3)n2)c(C(=O)N[Dy])c(OC)c1 | sEH | 0 |
52,945,275 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cccc3cc[nH]c23)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | BRD4 | 0 |
143,800,024 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1nnc(S)s1 | CN(C)C(=O)C1CCC(CN)O1.Cl | CN(C)C(=O)C1CCC(CNc2nc(Nc3nnc(S)s3)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)O1 | HSA | 0 |
241,159,747 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | CC1(CN)CCC2(CC1)OCCO2 | Cc1ccc(F)c(Nc2nc(NCC3(C)CCC4(CC3)OCCO4)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)c1 | HSA | 0 |
129,029,937 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(NCCNC(=O)c2cnccn2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
117,064,763 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cc1ncc(N)cc1Br | Cc1ncc(Nc2nc(NCc3ccc[n+]([O-])c3)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)cc1Br | sEH | 0 |
80,029,186 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCc3ccc4ccccc4n3)nc(NC3(C(=O)N[Dy])CCOCC3)n2)n1 | HSA | 0 |
12,441,857 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.N=C(N)CCCN | Cn1nccc1N | Cn1nccc1Nc1nc(NC(=N)CCCN)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | sEH | 0 |
175,855,086 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | Nc1ccc2nccnc2c1Br | Cc1nncn1CCCNc1nc(Nc2cc(F)ccc2C(=O)N[Dy])nc(Nc2ccc3nccnc3c2Br)n1 | BRD4 | 0 |
46,329,572 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cl.NCC1CC12CCOCC2 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(NCC2CC23CCOCC3)n1 | sEH | 0 |
267,499,852 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1OCCc2ccsc21 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCC2OCCc3ccsc32)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | HSA | 0 |
219,166,730 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | COC(=O)c1cc(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)ccc1F | sEH | 0 |
282,592,154 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Br.NCc1cccc(Br)n1 | Cc1cnc(CCNc2nc(NCc3cccc(Br)n3)nc(N3CSC[C@H]3C(=O)N[Dy])n2)s1 | sEH | 0 |
142,266,188 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(=O)[nH]c2ccccc12 | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1cnn(CCO)c1Nc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(NCc2nnc3c(=O)[nH]ccn23)n1 | sEH | 0 |
63,576,845 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCCOc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)s1 | sEH | 0 |
142,056,943 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | Cc1[nH][nH]c(=O)c1CCN | Cc1csc(Nc2nc(NCCc3c(C)[nH][nH]c3=O)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)n1 | HSA | 0 |
133,433,183 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3nc(F)nc4nc[nH]c34)n2)c(Br)c1 | sEH | 0 |
89,256,881 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2cnc(Br)cn2)n1 | sEH | 0 |
234,814,606 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCC1CNC(=O)C1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | O=C1CC(CNc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(N3CC(C(=O)N[Dy])C3)n2)CN1 | HSA | 0 |
75,667,600 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | CCON(C)C(=O)CN.Cl | CCON(C)C(=O)CNc1nc(NCc2cc3n(n2)CCCO3)nc(NC2(C(=O)N[Dy])CC2)n1 | HSA | 0 |
223,259,597 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(Nc2ccnc(Cl)c2)nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)n1)c1ccco1 | sEH | 0 |
207,419,158 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | NCc1cc(F)cc(F)c1 | Cc1ccncc1Nc1nc(NCc2cc(F)cc(F)c2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | HSA | 0 |
267,913,298 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(C[C@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2ccc3scnc3c2)nc(Nc2cccc3ncccc23)n1)N[Dy] | sEH | 0 |
277,381,299 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCc2cnoc2C2CC2)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
11,125,896 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1c(F)cc(N)cc1F | Nc1nc2cc(Br)ccn2n1 | COc1c(F)cc(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)cc1F | BRD4 | 0 |
165,103,438 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | NCc1cc(C(F)F)on1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCCCCN3C(=O)c4ccccc4C3=O)nc(NCc3cc(C(F)F)on3)n2)c1 | HSA | 0 |
13,859,598 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCc1coc2ccccc12 | Cl.Cl.NCc1nccn1-c1ccccc1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCCc2coc3ccccc23)nc(NCc2nccn2-c2ccccc2)n1)C(=O)N[Dy] | BRD4 | 0 |
226,027,972 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(NCc4cn[nH]c4)nc(Nc4[nH]c(=O)ncc4F)n3)nc2c1 | HSA | 0 |
255,311,263 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1cc(N)ncn1 | Cc1nnc(N)o1 | Cc1cc(Nc2nc(Nc3nnc(C)o3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)ncn1 | HSA | 0 |
283,957,890 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | Cl.NCC1CC12CCOCC2 | Cn1nccc1CNc1nc(NCC2CC23CCOCC3)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | BRD4 | 0 |
56,073,768 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cnsc1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(NCc3cnsc3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)sn1 | BRD4 | 0 |
227,825,531 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | CCOc1cc2c(cc1CN)OC(C)C2.Cl | COc1nc(C)nc(N)n1 | CCOc1cc2c(cc1CNc1nc(Nc3nc(C)nc(OC)n3)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n1)OC(C)C2 | sEH | 0 |
82,124,780 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cc1ccncc1Nc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 0 |
251,253,191 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | NCCC(=O)NCc1ccncc1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCC(=O)NCc2ccncc2)nc(NCc2noc3ccc(F)cc23)n1)N[Dy] | sEH | 0 |
35,490,465 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.NCCc1ccno1 | Cc1cc(N)ccc1F | COc1ccc(C[C@H](Nc2nc(NCCc3ccno3)nc(Nc3ccc(F)c(C)c3)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
215,899,521 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | N#Cc1ccsc1N | COC(=O)c1cc(Nc2nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])nc(Nc3sccc3C#N)n2)ccc1F | BRD4 | 0 |
132,584,456 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Cl.NCc1noc2ccc(F)cc12 | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(NCCC(O)C3CCCC3)nc(NCc3noc4ccc(F)cc34)n2)CC1 | sEH | 0 |
152,741,746 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCCC2CCC(OC)CC2)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | HSA | 0 |
80,395,346 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])C1(Nc2nc(Nc3cc(Cl)nnc3Cl)nc(Nc3nc(F)nc4nc[nH]c34)n2)CCOCC1 | sEH | 0 |
55,334,334 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Nc1ccc(-c2cnco2)cc1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc(-c3cnco3)cc2)nc(Nc2cc(Cl)cnc2Cl)n1 | BRD4 | 0 |
38,316,298 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | CC1(C)CC(CN)C(C)(C)O1 | COC(=O)c1ccc(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)cc1OC | HSA | 0 |
207,317,332 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCC(O)CS(C)=O)nc(Nc4cccc(-c5cccc(C(=O)N[Dy])c5)c4O)n3)sc2c1 | HSA | 0 |
286,161,774 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3cnc(C#N)c(C(F)(F)F)c3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)nc1C | BRD4 | 0 |
162,644,067 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CS(=O)C1(CN)CCC1 | Nc1nc(Cl)c2[nH]cnc2n1 | CS(=O)C1(CNc2nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)CCC1 | BRD4 | 0 |
221,405,388 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | COc1cc(C#N)c(F)cc1Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2cnccc2C(=O)N[Dy])n1 | BRD4 | 0 |
150,746,178 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | Nc1ncc(-c2ccccc2)s1 | Cc1ccc2cccc(Nc3nc(Nc4ncc(-c5ccccc5)s4)nc(Nc4c(F)ccc(Br)c4C(=O)N[Dy])n3)c2n1 | BRD4 | 0 |
293,917,436 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | NCC1CN2CCN1CC2 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCC2CN3CCN2CC3)nc(Nc2cc(Br)ccn2)n1 | sEH | 0 |
97,304,955 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1ccc2c(c1)COC2=O | Cc1cc(C)c(Nc2nc(Nc3ccc4c(c3)COC4=O)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
282,231,273 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(C)=O | Nc1nnn[nH]1 | CC(CNc1nc(Nc2nnn[nH]2)nc(N2CSC[C@H]2C(=O)N[Dy])n1)S(C)=O | BRD4 | 0 |
49,224,788 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | Cl.NCc1cc(Br)no1 | COC(=O)c1nccnc1Nc1nc(NCc2cc(Br)no2)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
43,166,249 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.Nc1ccc(O)cc1Cl | Cl.Cl.Cn1cncc1CN | CSc1ncc(Nc2nc(NCc3cncn3C)nc(Nc3ccc(O)cc3Cl)n2)c(C(=O)N[Dy])n1 | sEH | 0 |
194,408,931 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(NCCc3nccn3C(F)F)nc(Nc3ccc(C(=O)N[Dy])cn3)n2)n[nH]1 | BRD4 | 0 |
143,611,702 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | Cl.NCc1ncon1 | O=C(N[Dy])c1sc2ncccc2c1Nc1nc(NCc2ncon2)nc(Nc2ccc(Cl)c(F)c2)n1 | HSA | 0 |
228,752,865 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(Nc5cc(-c6ccccc6)[nH]n5)nc(Nc5ncc(Cl)cc5Cl)n4)[nH]c(=O)c3n2)cc1 | BRD4 | 0 |
97,867,280 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | Cc1ccc(CN)c(OC2CCOC2)c1 | Cc1ccc(CNc2nc(Nc3ccc(F)c([N+](=O)[O-])c3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)c(OC2CCOC2)c1 | sEH | 0 |
295,179,331 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cnc(Cl)cc1Cl | Nc1nc2ccc(Cl)cc2s1 | [N-]=[N+]=NCCC[C@H](Nc1nc(Nc2nc3ccc(Cl)cc3s2)nc(Nc2cnc(Cl)cc2Cl)n1)C(=O)N[Dy] | HSA | 0 |
75,012,828 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CC1=O | BRD4 | 0 |
223,561,550 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Cc1ccc(CN)c(OC2CCOC2)c1 | COC1CCC(CCNc2nc(NCc3ccc(C)cc3OC3CCOC3)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)CC1 | sEH | 0 |
56,983,020 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1c(Br)cncc1CN.Cl.Cl | NCCS(=O)Cc1ccccc1 | Cc1ccc(C[C@H](Nc2nc(NCCS(=O)Cc3ccccc3)nc(NCc3cncc(Br)c3C)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
217,375,378 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCC2(CCC2)CO1 | NCC(c1cccs1)N1CCOCC1 | O=C(N[Dy])c1ncccc1Nc1nc(NCC2CCC3(CCC3)CO2)nc(NCC(c2cccs2)N2CCOCC2)n1 | HSA | 0 |
169,493,801 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCCc3cc(Br)c(Br)s3)nc(Nc3cc(Cl)ccc3C(=O)N[Dy])n2)n1 | sEH | 0 |
70,491,058 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCCC(O)C1CCCC1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCCC(O)C3CCCC3)nc(NCc3nc(-c4ccco4)n[nH]3)n2)c1 | HSA | 0 |
286,520,782 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Cl | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(Nc2ccsc2)nc(Nc2nccnc2Cl)n1 | HSA | 0 |
116,876,524 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1 | Cl.NCC1CC12CCOCC2 | CS(=O)(=O)c1ccc(Nc2nc(NCC3CC34CCOCC4)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)cc1 | HSA | 0 |
63,097,513 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1cccc2ocnc12 | Cl.Cl.NCc1nccn1-c1ccccc1 | Cn1cc(C[C@@H](Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3cccc4ocnc34)n2)C(=O)N[Dy])c2ccccc21 | HSA | 0 |
16,628,383 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1ccnc(N)c1 | Nc1nnn[nH]1 | COc1ccnc(Nc2nc(Nc3nnn[nH]3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | HSA | 0 |
37,331,530 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cnc(N)cn1 | COC1(CN)CCC1 | COc1ccc([C@H](Nc2nc(NCC3(OC)CCC3)nc(Nc3cnc(OC)cn3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
27,854,820 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCOCC(F)F | Nc1ncc(Cl)nc1Cl | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCOCC(F)F)nc(Nc3ncc(Cl)nc3Cl)n2)c1 | BRD4 | 0 |
73,866,989 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cc1cnc(O)c(N)c1 | Cc1cnc(O)c(Nc2nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c1 | sEH | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.