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 |
|---|---|---|---|---|---|---|
122,280,594 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CC(C)(C)c1cc(N)n[nH]1 | COc1ccc(Nc2nc(Nc3cc(C(C)(C)C)[nH]n3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
83,361,242 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Nc1ccc(CC2COC(=O)N2)cc1 | O=C1NC(Cc2ccc(Nc3nc(NCC4CC5CC4C4CC54)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)cc2)CO1 | sEH | 1 |
198,233,005 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)nc(Nc2nc(-c3cccnc3)cs2)n1 | HSA | 1 |
274,959,398 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cc1ccnc(Cl)c1N | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1ccnc(Cl)c1Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | sEH | 1 |
81,764,537 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Cc1ccc2cccc(N)c2n1 | Cc1ccc2cccc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC(C)S(=O)(=O)N4CCN(c5ccccc5)CC4)n3)c2n1 | sEH | 1 |
29,619,983 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Cl.Cl.NCc1cncc(F)c1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2cncc(F)c2)nc(NCC(C)(OC)C2CC2)n1 | sEH | 1 |
95,013,470 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | CC(CN)c1c(Cl)cccc1Cl | COc1c(F)cccc1Nc1nc(NCC(C)c2c(Cl)cccc2Cl)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | sEH | 1 |
113,114,571 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | NCc1ccsc1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2ccsc2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1)C1CCCC1 | BRD4 | 1 |
78,896,233 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cl.Cl.NCC=Cc1cccnc1 | Cc1sc(CCNc2nc(NCC=Cc3cccnc3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)nc1-c1ccccc1 | HSA | 1 |
82,394,537 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(ccn4C)c3)n2)cc1 | sEH | 1 |
159,503,230 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2nccnc2C)n1 | HSA | 1 |
52,528,718 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | NCCC1CSC1 | COc1c(F)ccc(F)c1CNc1nc(NCCC2CSC2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | sEH | 1 |
103,805,758 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | NCC1CCN(c2ccncc2)CC1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCC4CCN(c5ccncc5)CC4)nc(N[C@@H](Cc4cccnc4)C(=O)N[Dy])n3)n2)cc1 | HSA | 1 |
207,912,155 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4ccc(O)c5ncccc45)nc(Nc4ccc(F)cc4CO)n3)c2O)c1 | sEH | 1 |
51,375,660 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(=O)c1cc(Cl)ccc1N | NCc1ccc(CN2CCCC2=O)cc1 | COC(=O)c1cc(Cl)ccc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2c(C)cc(C)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
82,313,159 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)CC1 | sEH | 1 |
83,173,928 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | C=CCOCCCN | C=CCOCCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(C)no2)n1 | sEH | 1 |
83,636,999 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | NCc1ccccc1CN1CCCC1=O | O=C1CCCN1Cc1ccccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2c3ccccc3nc3ccccc23)n1 | sEH | 1 |
258,386,220 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | COC(=O)c1ccc(N)cc1C | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc(C(=O)OC)c(C)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 1 |
81,826,997 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Cl.NCCCCN1C(=O)c2ccccc2C1=O | CCOCCCNc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
17,112,063 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1SCCS1 | NCc1ccc(CN2CCCC2=O)cc1 | CC(C)(C)OCC(Nc1nc(NCCC2SCCS2)nc(NCc2ccc(CN3CCCC3=O)cc2)n1)C(=O)N[Dy] | BRD4 | 1 |
82,151,093 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cl.Cl.NCc1ncc[nH]1 | Cc1nccnc1Nc1nc(NCc2ncc[nH]2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
81,777,068 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Nc1cnc(Cl)cc1Cl | CC1(C)CC(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)cc3Cl)n2)C(=O)N1 | sEH | 1 |
258,226,614 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CC(=O)c1cccc(N)c1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2cccc(C(C)=O)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 1 |
74,350,604 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Cc1cc2cc(CN)ccc2[nH]1 | COc1ccc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1Cl | sEH | 1 |
201,457,096 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
206,762,579 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | sEH | 1 |
81,943,499 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | CSc1ccc(CN)o1.Cl | COc1c(F)cccc1Nc1nc(NCc2ccc(SC)o2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
206,904,037 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3cccc4cnccc34)n2)n1 | HSA | 1 |
164,271,870 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | BRD4 | 1 |
83,618,072 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Nc1c2c(cc3c1CCC3)CCC2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccccn3)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)CC1 | sEH | 1 |
81,790,970 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CC(CN)C(C)O1 | NCC1CSCCN1Cc1ccccc1 | CC1CC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CSCCN3Cc3ccccc3)n2)C(C)O1 | sEH | 1 |
207,905,698 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nnc(S)s1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(Nc4ccc(Cn5ccnc5)cc4)nc(Nc4nnc(S)s4)n3)c2O)c1 | HSA | 1 |
106,916,494 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Cl.NCc1nnc2ncccn12 | CN1CCN(CCNc2nc(NCc3nnc4ncccn34)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)CC1 | HSA | 1 |
82,374,944 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Nc1ncnc(Cl)c1Cl | O=C(N[Dy])C1CCC(CNc2nc(NCc3nc4ccccc4o3)nc(Nc3ncnc(Cl)c3Cl)n2)CC1 | sEH | 1 |
38,784,820 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COC(=O)c1cscc1N.Cl | COC(=O)c1cscc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | HSA | 1 |
19,475,634 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CCC2=O | Nc1nccnc1Br | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc3c(c2)CCC3=O)nc(Nc2nccnc2Br)n1)C(=O)N[Dy] | BRD4 | 1 |
270,381,385 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | NCC1CCCn2ccnc21 | COC(=O)c1cncc(Nc2nc(NCC3CCCn4ccnc43)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)c1 | HSA | 1 |
53,097,170 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Nc1ccc(Cn2ccnc2)cc1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | sEH | 1 |
244,832,496 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2c(Br)cncc2Br)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)N[Dy] | BRD4 | 1 |
203,548,114 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nccc(=O)[nH]1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2nccc(=O)[nH]2)n1 | HSA | 1 |
100,745,264 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ncc[nH]3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)n1 | sEH | 1 |
156,323,208 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1cc(CN)c(C)s1 | Cc1cc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)c(C)s1 | BRD4 | 1 |
83,826,266 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | COc1cccc(F)c1CN | COc1cccc(F)c1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1 | sEH | 1 |
82,024,304 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | NCC1(Cc2ccccc2)CC1 | CS(=O)CC(O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2(Cc3ccccc3)CC2)n1 | sEH | 1 |
256,621,754 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.NCCCN1C(=O)CCC1=O | NCCC1CSC1 | O=C(C[C@@H](Nc1nc(NCCCN2C(=O)CCC2=O)nc(NCCC2CSC2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | sEH | 1 |
123,198,804 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Nc1ccc2c(c1)COC2=O | CCC(CNc1nc(Nc2ccc3c(c2)COC3=O)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
115,239,408 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(Nc4cc(Cl)c(O)c(Cl)c4)nc(N[C@H](C(=O)N[Dy])c4ccsc4)n3)(C1)OC2 | BRD4 | 1 |
16,872,909 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(N)ccc1=O | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(=O)n(C)c2)nc(NC(COC(C)(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
259,872,054 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.NCC1Cc2ccccc2C1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@@H](Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1cccc([N+](=O)[O-])c1)N[Dy] | BRD4 | 1 |
82,327,853 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NCCOc2ccc(F)c(F)c2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
236,585,685 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CNC(=O)c1ccc(N)cc1F | Nc1cc(Br)cn2ccnc12 | CNC(=O)c1ccc(Nc2nc(Nc3cc(Br)cn4ccnc34)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1F | BRD4 | 1 |
57,149,782 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1cnc(-c2ccccc2)s1 | Cc1ccc(C[C@H](Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(NCc3ccc(O)c4ncccc34)n2)C(=O)N[Dy])cc1 | HSA | 1 |
253,006,005 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | Nc1ncnc2[nH]cnc12 | COc1cc(Nc2nc(Nc3ncnc4[nH]cnc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)cc(OC)c1 | BRD4 | 1 |
109,935,454 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1nc2ccccc2o1 | O=C(N[Dy])[C@H](Cc1cscn1)Nc1nc(Nc2nc3ccccc3o2)nc(Nc2cccc3cnccc23)n1 | HSA | 1 |
183,327,767 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1cn2cc(Cl)ccc2n1 | COc1cncc(Nc2nc(NCc3cn4cc(Cl)ccc4n3)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)n1 | sEH | 1 |
72,702,060 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cc1O | BRD4 | 1 |
187,400,126 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | COC(=O)c1cncc(N)c1 | C=C(Cl)CNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cncc(C(=O)OC)c2)n1 | sEH | 1 |
74,440,302 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | NCC1(CO)CCOC1 | Cc1cc(F)ccc1Nc1nc(NCC2(CO)CCOC2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
81,950,672 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Nc1ccc2c(c1)CNC2=O | COc1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc4c(c3)CNC4=O)n2)c(Br)cn1 | sEH | 1 |
255,238,076 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COc1ncccc1N | Cc1cc2cc(CN)ccc2[nH]1 | COc1ncccc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | sEH | 1 |
84,414,666 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3cccc(C(=O)N[Dy])c3)nc(Nc3ccc(=O)n(C)c3)n2)cc1 | BRD4 | 1 |
20,118,173 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | NCCS(=O)Cc1ccccc1 | CCC(C)C(Nc1nc(NCCS(=O)Cc2ccccc2)nc(NCc2cncc(F)c2)n1)C(=O)N[Dy] | sEH | 1 |
17,014,396 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1nnc2ncccn12 | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCc3nnc4ncccn34)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | HSA | 1 |
82,404,992 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC2=C(C#N)CCC2)n1)c1ccsc1 | sEH | 1 |
193,392,801 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3(F)CCOC3)nc(Nc3ccc(C(=O)N[Dy])cc3OC(F)(F)F)n2)ccc1=O | BRD4 | 1 |
2,218,779 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C)c1ocnc1CN.Cl | NCc1cc2c(s1)CCSC2 | C#CC[C@@](C)(Nc1nc(NCc2cc3c(s2)CCSC3)nc(NCc2ncoc2C(C)(C)C)n1)C(=O)N[Dy] | BRD4 | 1 |
180,418,837 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | N#Cc1ccc(N)cc1 | N#Cc1ccc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)cc1 | HSA | 1 |
282,963,427 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
51,073,404 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1ccsc1 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(NCc2ccsc2)nc(Nc2ccc3c(c2)CNC3=O)n1 | BRD4 | 1 |
83,599,328 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Nc1cc(Br)ccc1CO | O=c1cc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(Br)ccc3CO)n2)occ1O | sEH | 1 |
187,782,618 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(CO)c1 | Cl.Cn1cc(N)ccc1=O | Cc1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc(=O)n(C)c3)n2)c(CO)c1 | BRD4 | 1 |
187,413,405 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CC(=O)SCCNc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)n1 | BRD4 | 1 |
82,270,148 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | Nc1ccc(F)cc1Cl | NC(=O)CC1COC(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(F)cc3Cl)n2)C1 | sEH | 1 |
87,045,600 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(OC(F)F)c1 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])[C@H](Nc1nc(NCc2cc3c(s2)CCSC3)nc(Nc2cccc(OC(F)F)c2)n1)C1CCCCC1 | BRD4 | 1 |
82,887,845 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cl.NCCC1CC1 | CCC(CC)(CNc1nc(NCCC2CC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)OC | sEH | 1 |
192,231,387 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])c1ccc(Nc2nc(NCCc3nccn3C(F)F)nc(Nc3nc(F)nc4nc[nH]c34)n2)c(O)c1 | BRD4 | 1 |
268,503,962 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cc1 | sEH | 1 |
100,549,676 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CSSCCNc1nc(NCC(C)(CC(C)C)NC(=O)c2cc(Cl)c(Cl)[nH]2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 1 |
284,582,874 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | CC1CCCC(CN)O1 | COc1c(F)cc(Nc2nc(NCC3CCCC(C)O3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
17,726,198 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cncc(N)n1 | NCCc1ccncc1F | COc1cncc(Nc2nc(NCCc3ccncc3F)nc(NC(CC(C)C)C(=O)N[Dy])n2)n1 | sEH | 1 |
284,385,942 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Cl.NCc1noc2ccc(F)cc12 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(NCc4noc5ccc(F)cc45)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
10,681,449 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCCS(=O)Cc1ccccc1 | C=CC[C@H](Nc1nc(NCCS(=O)Cc2ccccc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
258,564,935 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cc1cc(N)ccc1Cl | NCCC1CSC1 | Cc1cc(Nc2nc(NCCC3CSC3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)ccc1Cl | sEH | 1 |
65,426,900 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | Nc1ccc([N+](=O)[O-])c(F)c1 | CC(CNc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
72,887,488 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(F)n1 | NCC1CS(=O)(=O)c2ccccc21 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(Nc2cccc(F)n2)n1 | HSA | 1 |
83,505,596 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)cc1C(F)(F)F | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(C#N)c(C(F)(F)F)c3)n2)n1 | sEH | 1 |
119,477,468 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.NCc1cccc2cc[nH]c12 | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCc2cccc3cc[nH]c23)nc(NCC2(CO)CC3C=CC2C3)n1 | sEH | 1 |
255,103,707 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CNC(=O)c1ccc(N)cc1F | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | CNC(=O)c1ccc(Nc2nc(NCc3ccc(OC)c(CN4CCOCC4)c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1F | BRD4 | 1 |
85,940,212 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc5cn[nH]c5c4)nc(N[C@@H](C(=O)N[Dy])C4CCCC4)n3)ccc2[nH]1 | HSA | 1 |
128,970,410 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1cc[nH]n1 | Cc1ccncc1Nc1nc(Nc2cc[nH]n2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | sEH | 1 |
37,549,592 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCc1cncc(F)c1 | COc1cccc(F)c1CN | COc1ccc([C@H](Nc2nc(NCc3cncc(F)c3)nc(NCc3c(F)cccc3OC)n2)C(=O)N[Dy])cc1 | sEH | 1 |
108,961,311 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cl.Cn1cc(N)ccc1=O | CC(=O)Nc1cccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)n1 | BRD4 | 1 |
82,205,555 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc4ccccc4n3)nc(NCc3ccc4ccccc4n3)n2)CC1 | sEH | 1 |
39,055,777 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | HSA | 1 |
62,395,084 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | COc1cncc(N)c1 | Nc1n[nH]c2cc(Cl)ccc12 | COc1cncc(Nc2nc(Nc3n[nH]c4cc(Cl)ccc34)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)c1 | HSA | 1 |
19,174,075 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc2n1CCOC2 | CCOC(=O)c1cnc(SC)nc1N | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCc2cnc3n2CCOC3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | HSA | 1 |
82,923,428 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | CC(CN)OC(C)(C)C.Cl | CCS(=O)(=O)N1CC(CNc2nc(NCC(C)OC(C)(C)C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)C1 | sEH | 1 |
82,411,487 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | N#Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)n2)ccc1Cl | sEH | 1 |
273,217,191 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 1 |
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