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 |
|---|---|---|---|---|---|---|
279,553,515 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | NCc1cnns1 | O=C(N[Dy])[C@@H]1CCCCN1c1nc(NCc2cnns2)nc(NCc2ccc[nH]c2=O)n1 | BRD4 | 0 |
198,146,427 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Nc1cn[nH]c1 | O=C(N[Dy])c1cc(Nc2nc(Nc3cn[nH]c3)nc(Nc3ccc4[nH]ncc4c3)n2)ccc1Cl | BRD4 | 0 |
133,190,795 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | Nc1nc(F)nc2nc[nH]c12 | COc1cccc(F)c1CNc1nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)nc(Nc2nc(F)nc3nc[nH]c23)n1 | sEH | 0 |
163,094,584 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cn1ccc(N)n1 | Cn1ccc(Nc2nc(NCCC3CSC3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)n1 | HSA | 0 |
242,745,313 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1ccc(-n2cncn2)cc1 | Cc1ccc(N)cc1Br | Cc1ccc(Nc2nc(Nc3ccc(-n4cncn4)cc3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)cc1Br | HSA | 0 |
272,137,055 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | N#Cc1cccnc1N | N#Cc1cccnc1Nc1nc(Nc2cc(Cl)cnc2Cl)nc(N[C@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | sEH | 0 |
113,774,532 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCCN3CCS(=O)CC3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)n1 | BRD4 | 0 |
243,935,101 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Nc1c2ccccc2nc2ccccc12 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(Nc2c3ccccc3nc3ccccc23)nc(Nc2cccc3[nH]ccc23)n1)N[Dy] | HSA | 0 |
99,797,317 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NCc3cocn3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)o1 | HSA | 0 |
209,085,307 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1cc(N2CCCC2)ccn1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(Nc2cccc3cnccc23)n1 | HSA | 0 |
38,482,450 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)ncc1N | NCc1ccc(C(=O)N2CCCC2)cc1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2cnc(Cl)cc2C)n1 | HSA | 0 |
293,869,695 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | Nc1ccc(-c2ncc[nH]2)cc1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCc2c[nH]c3ccccc23)nc(Nc2ccc(-c3ncc[nH]3)cc2)n1 | BRD4 | 0 |
47,350,755 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | CC(CN)OC(C)(C)C.Cl | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(NCC(C)OC(C)(C)C)n1 | BRD4 | 0 |
278,054,458 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cc(C#N)c(F)cc1N | Nc1nccc(=O)[nH]1 | COc1cc(C#N)c(F)cc1Nc1nc(Nc2ccc(CC(=O)N[Dy])cc2)nc(Nc2nccc(=O)[nH]2)n1 | HSA | 0 |
215,864,706 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCc3ccc4c(c3)CC(=O)N4C)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | BRD4 | 0 |
59,615,081 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | CC(O)(CN)c1ccsc1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCC[C@@H]2COC[C@H]2O)nc(NCC(C)(O)c2ccsc2)n1 | sEH | 0 |
198,950,239 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc(-c2ccco2)n[nH]1 | CC(CN)Cn1cccn1 | CC(CNc1nc(NCc2nc(-c3ccco3)n[nH]2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1)Cn1cccn1 | HSA | 0 |
159,253,599 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Nc1ccc(N2CCCC2=O)cc1 | COC(=O)c1cnc(Nc2nc(Nc3ccc(N4CCCC4=O)cc3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)cn1 | BRD4 | 0 |
59,111,614 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | N#Cc1cccnc1N | COc1cccc(F)c1CNc1nc(Nc2ncccc2C#N)nc(Nc2c(C)cccc2C(=O)N[Dy])n1 | HSA | 0 |
198,619,694 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1ncnc(=O)[nH]1 | Cc1c(CNc2nc(Nc3ncnc(=O)[nH]3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)oc2ccc(F)cc12 | sEH | 0 |
215,600,079 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | NCc1cc(C(F)F)on1 | O=C(N[Dy])c1c(Nc2nc(NCc3cc(C(F)F)on3)nc(Nc3ccc4cnccc4c3)n2)cccc1[N+](=O)[O-] | BRD4 | 0 |
11,572,338 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Nc1ccc(O)cc1Cl | Cc1cc(Cl)nnc1N | CC(=O)c1ccc(C[C@H](Nc2nc(Nc3ccc(O)cc3Cl)nc(Nc3nnc(Cl)cc3C)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
224,342,702 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | Cl.Cl.NCCc1nccn1C(F)F | O=C(N[Dy])c1sc(Nc2nc(NCCc3nccn3C(F)F)nc(Nc3cccnc3Cl)n2)nc1C(F)(F)F | sEH | 0 |
12,355,511 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)n(C(C)C)n1 | Nc1cc(C2CC2)[nH]n1 | Cc1cc(Nc2nc(Nc3cc(C4CC4)[nH]n3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)n(C(C)C)n1 | sEH | 0 |
211,517,712 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2cccc(N)c2)CC1 | CC1(C)CC(CN)C(C)(C)O1 | CN1CCN(Cc2cccc(Nc3nc(NCC4CC(C)(C)OC4(C)C)nc(Nc4cccc(Cl)c4C(=O)N[Dy])n3)c2)CC1 | BRD4 | 0 |
219,952,299 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Nc1cc(F)ccn1 | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(Nc2ccc3c(c2)oc2ccccc23)nc(Nc2cc(F)ccn2)n1 | BRD4 | 0 |
124,054,151 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | Nc1ccc2ncccc2c1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(Nc2ccc3ncccc3c2)nc(Nc2ccc3[nH]ncc3c2)n1 | sEH | 0 |
225,786,132 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | NCCC1CCOC1 | COc1ccc(Nc2nc(NCCC3CCOC3)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n2)cc1Cl | BRD4 | 0 |
282,309,857 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | Cn1ccc(N)n1 | CN(C)C1(CNc2nc(Nc3ccn(C)n3)nc(N3CSC[C@H]3C(=O)N[Dy])n2)CCSC1 | sEH | 0 |
189,986,618 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cnccc2C)nc(Nc2ccc(C(=O)N[Dy])cc2Cl)n1 | sEH | 0 |
273,104,855 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCC3(N4CCOCC4)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)ncn1 | sEH | 0 |
209,182,938 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | CNC(=O)C(O)CN.Cl | C#Cc1ccc(Nc2nc(NCC(O)C(=O)NC)nc(Nc3cccc(C(=O)N[Dy])c3)n2)cc1 | BRD4 | 0 |
144,660,967 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | CCOC(=O)c1cncnc1N | CCOC(=O)c1cncnc1Nc1nc(Nc2cc(Cl)ccc2F)nc(Nc2c(Cl)c(Cl)nc(C(=O)N[Dy])c2Cl)n1 | HSA | 0 |
231,867,322 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1 | Cl.NCc1nc2cc(F)ccc2o1 | O=C(N[Dy])c1cnc(Nc2nc(NCc3nc4cc(F)ccc4o3)nc(Nc3ccc(Cl)nc3)n2)s1 | HSA | 0 |
181,119,359 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | COC[C@H](CN)OC | COC[C@H](CNc1nc(Nc2ccc(OC)c(OC)c2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1)OC | sEH | 0 |
173,623,780 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cc1ccc(O)c(CNc2nc(NCC3CCN(CC(F)F)CC3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)n1 | HSA | 0 |
254,066,672 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Cc1ccc(Cl)c(N)c1 | COCC1(CNc2nc(Nc3cc(C)ccc3Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)CCCCC1 | sEH | 0 |
149,119,418 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(Nc2ccc3c(c2)CCC3=O)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
260,586,731 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COC(C)(CN)C1CC1 | Nc1cc(Br)ccc1CO | COC(C)(CNc1nc(Nc2cc(Br)ccc2CO)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1)C1CC1 | sEH | 0 |
108,149,886 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | CN1CCN(C(=O)CCN)CC1 | COc1nc(Cl)ncc1Nc1nc(NCCC(=O)N2CCN(C)CC2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
89,136,423 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(Nc3ccc(Cl)cc3F)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)CC1 | BRD4 | 0 |
191,704,737 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | CC1Cc2cc(CN)ccc2O1 | CC1Cc2cc(CNc3nc(Nc4ccc(C(=O)N[Dy])cc4F)nc(Nc4nc(Cl)ncc4Cl)n3)ccc2O1 | BRD4 | 0 |
263,962,396 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3cccc(S(C)(=O)=O)c3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)n1 | HSA | 0 |
123,847,955 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(NCC3(O)CCSC3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)n1 | sEH | 0 |
20,706,834 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=C(C)COCCN.Cl | Nc1cncc(F)c1 | C=C(C)COCCNc1nc(Nc2cncc(F)c2)nc(NC(CCCC)C(=O)N[Dy])n1 | BRD4 | 0 |
237,298,690 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Nc1ccc(-c2ncc[nH]2)cc1 | COC(=O)c1cccc(N)n1 | COC(=O)c1cccc(Nc2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)n1 | HSA | 0 |
23,923,557 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | COC(=O)c1ccnc(N)c1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(Nc2cc(C(=O)OC)ccn2)nc(Nc2nc(F)cc(F)n2)n1 | BRD4 | 0 |
108,508,971 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(NCc2cnoc2C2CC2)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 0 |
167,063,509 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | Cc1nnsc1CN | Cc1cc(Nc2nc(NCc3snnc3C)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)ncn1 | HSA | 0 |
45,276,223 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1CCCS1(=O)=O | Nc1ncc(Cl)nc1Cl | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCCN2CCCS2(=O)=O)nc(Nc2ncc(Cl)nc2Cl)n1 | HSA | 0 |
121,465,855 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(NCC(=O)N3CCCO3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)CCN1 | HSA | 0 |
284,740,319 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | NCc1cccs1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCc4cccs4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)n2)cc1 | sEH | 0 |
50,429,491 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | Cn1cc(CN)cn1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2cnn(C)c2)nc(Nc2cccc(S(C)(=O)=O)c2)n1 | HSA | 0 |
76,634,415 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cnc1Br | NCc1cnc(-c2ccccc2)s1 | Cc1cc(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(NC3(C(=O)N[Dy])CCC3)n2)cnc1Br | BRD4 | 0 |
249,716,376 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Cl.NCCOc1ccc(F)c(F)c1 | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCCOc3ccc(F)c(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)nn1 | BRD4 | 0 |
156,239,548 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3nnc(C)s3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
217,544,078 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])c1ncccc1Nc1nc(NCC2(CO)CCOC2)nc(Nc2nc3c(s2)CCCC3)n1 | sEH | 0 |
28,301,098 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1nccc(-c2cccnc2)n1 | Nc1n[nH]c2c(F)c(F)ccc12 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3nccc(-c4cccnc4)n3)nc(Nc3n[nH]c4c(F)c(F)ccc34)n2)c1 | HSA | 0 |
201,491,555 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | Cc1ccc(C#N)cc1N | Cc1ccc(C#N)cc1Nc1nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | sEH | 0 |
151,566,163 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.NCC(=O)NC1CCC1 | CCSCCNc1nc(NCC(=O)NC2CCC2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | HSA | 0 |
181,474,165 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)C1CCOCC1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCCS(=O)(=O)C2CCOCC2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | HSA | 0 |
267,298,608 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)on1 | BRD4 | 0 |
5,009,160 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cccc2cc[nH]c12 | Nc1cc(C2CC2)[nH]n1 | C#CC[C@H](Nc1nc(NCc2cccc3cc[nH]c23)nc(Nc2cc(C3CC3)[nH]n2)n1)C(=O)N[Dy] | BRD4 | 0 |
228,235,962 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | Nc1cccnc1[N+](=O)[O-] | N#CC1(NC(=O)CNc2nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)nc(Nc3cccnc3[N+](=O)[O-])n2)CC1 | BRD4 | 0 |
188,774,823 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cc1nc(CN)sc1C | COc1cncc(Nc2nc(NCc3nc(C)c(C)s3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)c1 | BRD4 | 0 |
292,273,882 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(Nc3cncc(OC)c3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
155,082,099 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)on1 | BRD4 | 0 |
33,114,852 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cc1nc(CN)oc1C.Cl.Cl | Nc1n[nH]c2ncccc12 | COc1cc(Nc2nc(NCc3nc(C)c(C)o3)nc(Nc3n[nH]c4ncccc34)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 0 |
166,325,216 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)CCC1 | sEH | 0 |
203,839,646 | O=C(Nc1ccc([N+](=O)[O-])c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cc1cnc(N)cn1 | CCOC(=O)c1cnc(Nc2nc(Nc3ccc([N+](=O)[O-])c(C(=O)N[Dy])c3)nc(Nc3cnc(C)cn3)n2)cn1 | sEH | 0 |
148,786,088 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | CCOCCCN | CCOCCCNc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(Nc2c(F)cc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
236,639,262 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COCCNC(=O)CN.Cl | NCCS(=O)Cc1ccccc1 | COCCNC(=O)CNc1nc(NCCS(=O)Cc2ccccc2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 0 |
85,889,268 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cn1 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | O=C(N[Dy])[C@H](Nc1nc(Nc2ccc(F)cn2)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1)C1CCCC1 | BRD4 | 0 |
154,505,212 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CN1CCO[C@@H](CNc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(Nc3c(I)cccc3C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | HSA | 0 |
263,488,595 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | CS(=O)C1(CN)CCC1 | CS(=O)C1(CNc2nc(Nc3ccc(N4CCOCC4)cn3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)CCC1 | sEH | 0 |
163,464,111 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Cc1cccc(OCCCN)c1C.Cl | Cc1cccc(OCCCNc2nc(Nc3cc(C(=O)N[Dy])ccc3Br)nc(Nc3nc4ccccc4c4c3ncn4CC(C)C)n2)c1C | BRD4 | 0 |
254,873,442 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | CS(=O)(=O)Nc1cccc(N)c1 | CS(=O)(=O)Nc1cccc(Nc2nc(Nc3nc(-c4ccc(Cl)cc4)cs3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c1 | BRD4 | 0 |
259,115,738 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccc(F)cc1F | COC(=O)c1cscc1N.Cl | COC(=O)c1cscc1Nc1nc(Nc2ccc(F)cc2F)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | sEH | 0 |
59,362,775 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | N#Cc1ccc2nc(N)sc2c1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cn(C)nc2Br)nc(Nc2nc3ccc(C#N)cc3s2)n1 | sEH | 0 |
243,755,985 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCc2ccc3[nH]ccc3c2)nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)n1)N[Dy] | BRD4 | 0 |
251,111,107 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.N#CC1(NC(=O)CN)CC1 | CN(C)c1ncccc1CN.Cl.Cl | CN(C)c1ncccc1CNc1nc(NCC(=O)NC2(C#N)CC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | HSA | 0 |
184,103,494 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])c1ccc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3ncccc3CO)n2)cc1C(F)(F)F | HSA | 0 |
84,175,437 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | CN1CCN(C(=O)CCN)CC1 | COc1cnc(Nc2nc(NCCC(=O)N3CCN(C)CC3)nc(NCc3cccc(C(=O)N[Dy])c3)n2)nc1 | BRD4 | 0 |
57,186,237 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cn1nnc(CN)c1C(F)F | NCCN1CCCOCC1 | Cc1ccc(C[C@H](Nc2nc(NCCN3CCCOCC3)nc(NCc3nnn(C)c3C(F)F)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
146,376,944 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(C)nc3Cl)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
154,663,447 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2ncc(Cl)c(Cl)n2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | HSA | 0 |
240,197,750 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | C=CCOCCN | C=CCOCCNc1nc(NCC(=O)N[Dy])nc(NCc2ncc[nH]2)n1 | sEH | 0 |
45,817,671 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)c1c(Cl)cccc1Cl | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1)OC | BRD4 | 0 |
245,898,776 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | CC(C)(CN)CCS(C)(=O)=O.Cl | CC(C)(CCS(C)(=O)=O)CNc1nc(NCCCCN2CCCC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1 | sEH | 0 |
168,718,330 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)cc1C(F)(F)F | HSA | 0 |
45,148,199 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | Nc1ccc(C(=O)N2CCOCC2)cc1 | C[C@@]1(C(=O)N[Dy])CCCN1c1nc(NCCc2nccn2C(F)F)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 | sEH | 0 |
135,992,210 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)sc1C | sEH | 0 |
43,339,410 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Nc1cc(Cl)c(F)c(Cl)c1 | Nc1cncc(Cl)n1 | CSc1ncc(Nc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(Nc3cncc(Cl)n3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
87,136,411 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | NCc1cnc(N2CCOCC2)c(F)c1 | O=C(N[Dy])[C@H](Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(Nc2nccnc2Br)n1)C1CCCCC1 | HSA | 0 |
65,056,560 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCN1CC2CCC1C2 | Nc1ncc(F)cn1 | N#Cc1ccc(C[C@@H](Nc2nc(NCCN3CC4CCC3C4)nc(Nc3ncc(F)cn3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
270,917,235 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Nc1ccc2c(c1)CC(=O)N2 | O=C(C[C@H](Cc1ccc(I)cc1)Nc1nc(NCC(O)COc2ccccc2Br)nc(Nc2ccc3c(c2)CC(=O)N3)n1)N[Dy] | BRD4 | 0 |
224,403,545 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cl.Cl.NCCCN1CCNC(=O)C1 | O=C1CN(CCCNc2nc(Nc3ncc([N+](=O)[O-])cn3)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)CCN1 | sEH | 0 |
175,470,512 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(O)(CN)CN1CCOCC1 | Cl.NCc1cnc(Cl)s1 | CC(O)(CNc1nc(NCc2cnc(Cl)s2)nc(Nc2cc(F)ccc2C(=O)N[Dy])n1)CN1CCOCC1 | sEH | 0 |
149,502,084 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Nc1cc(Cl)nc(Cl)n1 | COc1cc(F)ccc1Nc1nc(Nc2cc(Cl)nc(Cl)n2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1 | BRD4 | 0 |
207,400,180 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cc1ccc(O)c(CNc2nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])n2)n1 | HSA | 0 |
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