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 |
|---|---|---|---|---|---|---|
216,901,377 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Nc1ncnc2[nH]cnc12 | CCC(CC)(CNc1nc(Nc2cccnc2C(=O)N[Dy])nc(Nc2ncnc3[nH]cnc23)n1)OC | BRD4 | 0 |
212,626,446 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | CC(CN)Oc1ccc(Cl)cc1 | COC(=O)c1cc(Nc2nc(NCC(C)Oc3ccc(Cl)cc3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)ccc1C | BRD4 | 0 |
116,475,687 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1Cl | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(Nc2cccnc2Cl)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
17,602,671 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(F)c(F)cc1N | Cc1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2c(C)cc(Cl)nc2Cl)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 0 |
125,045,037 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
38,245,025 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1cccc(N2CCOCC2)c1 | CCOC(=O)c1ncccc1Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2c(OC)cccc2C(=O)N[Dy])n1 | sEH | 0 |
76,934,819 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(NC3(C(=O)N[Dy])CCC3)n2)n1 | sEH | 0 |
292,296,537 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)CC(O)CN.Cl | Nc1ccc2c(c1)CNC2=O | CS(=O)CC(O)CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
263,795,247 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Nc1nccnc1Cl | CN1C(=O)Cc2cc(CNc3nc(Nc4nccnc4Cl)nc(N[C@H](CC(=O)N[Dy])Cc4c(F)c(F)c(F)c(F)c4F)n3)ccc21 | BRD4 | 0 |
49,157,939 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCCSCC)nc(Nc2c(C)cc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
80,460,383 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(Nc2ccc(N3CCOCC3)cn2)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | sEH | 0 |
179,347,719 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1ncc(Cl)nc1Cl | O=C(N[Dy])c1cc2ccccc2cc1Nc1nc(NCc2nnc3ncccn23)nc(Nc2ncc(Cl)nc2Cl)n1 | BRD4 | 0 |
90,328,819 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Cl.NCC1CCOCC12CCCC2 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCC2CCOCC23CCCC3)nc(Nc2ccccc2-c2nnn[nH]2)n1 | HSA | 0 |
29,201,692 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCc1cc(Br)no1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(NCc2cc(Br)no2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | HSA | 0 |
193,385,100 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(F)(F)F | CCn1nccc1CN | CCn1nccc1CNc1nc(NCC(F)(F)C(F)(F)F)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | BRD4 | 0 |
122,806,218 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Nc1nccc(Cl)n1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(Nc2nccc(Cl)n2)n1 | BRD4 | 0 |
244,851,681 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | Cc1nc(CN)oc1C.Cl.Cl | Cc1nc(CNc2nc(NCc3cccc(N4CCOCC4)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)oc1C | BRD4 | 0 |
243,268,423 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSCc1nnc(CN)[nH]1.Cl | Cc1ccc(CN)c(OC2CCOC2)c1 | CSCc1nnc(CNc2nc(NCc3ccc(C)cc3OC3CCOC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)[nH]1 | HSA | 0 |
30,063,559 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]c1=O | Cc1cc(CN)c(C)[nH]1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2cc(C)[nH]c2C)nc(NCc2ccc[nH]c2=O)n1 | HSA | 0 |
144,942,945 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1nc2c(s1)CCCC2 | CC(C)Cn1cnc2c(Nc3nc(Nc4nc5c(s4)CCCC5)nc(Nc4c(Cl)cc(Cl)nc4C(=O)N[Dy])n3)nc3ccccc3c21 | BRD4 | 0 |
101,923,041 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCC2CSCCN2Cc2ccccc2)n1 | BRD4 | 0 |
191,567,366 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | COc1ccncc1CN | COc1ccncc1CNc1nc(Nc2ccc(C(=O)N[Dy])cc2F)nc(Nc2ccc(F)c(Cl)c2F)n1 | sEH | 0 |
81,509,810 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(Nc2ccc(CC3COC(=O)N3)cc2)nc(NC2(C(=O)N[Dy])CCc3ccccc32)n1 | sEH | 0 |
213,391,342 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | CN(C)C(=O)C1CCC(CN)O1.Cl | CN(C)C(=O)C1CCC(CNc2nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)O1 | HSA | 0 |
253,683,841 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | COc1ccc(C(CN)N2CCOCC2)cc1OC | COc1ccc(C(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)N2CCOCC2)cc1OC | HSA | 0 |
286,566,839 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ccc(O)c(N)c1 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(Nc3cc(C(C)(C)C)ccc3O)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)c(C)n1 | sEH | 0 |
284,418,718 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | Cc1nnsc1CN | Cc1nnsc1CNc1nc(NCCC(C)O)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
244,881,439 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | NCc1ccsc1 | O=C(C[C@@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCc2ccsc2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1)N[Dy] | HSA | 0 |
105,274,883 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Nc1ccc(F)cc1CO | Cn1ccnc1Nc1nc(Nc2ccc(F)cc2CO)nc(N[C@@H](Cc2ccco2)C(=O)N[Dy])n1 | sEH | 0 |
283,735,573 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | CC(CN)Cn1cccn1 | CC(CNc1nc(NCCC(=O)Nc2ccncc2)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1)Cn1cccn1 | HSA | 0 |
41,994,767 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCCN1C(=O)CCC1=O | Cc1cc(N)n(-c2ccccc2)n1 | Cc1cc(Nc2nc(NCCCN3C(=O)CCC3=O)nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])n2)n(-c2ccccc2)n1 | sEH | 0 |
89,577,022 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | COc1cccc(F)c1CN | COc1cc(F)ccc1Nc1nc(NCc2c(F)cccc2OC)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
99,661,916 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Nc1cnc(Cl)cn1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCc2nnc(C3CCOC3)[nH]2)nc(Nc2cnc(Cl)cn2)n1 | sEH | 0 |
203,474,166 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | NCc1nc(-c2ccsc2)no1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2nc(-c3ccsc3)no2)nc(NCc2cccs2)n1 | BRD4 | 0 |
165,355,498 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(Nc4cc(Br)ccn4)nc(Nc4cc(C(=O)N[Dy])ccc4C(=O)O)n3)cn2)CC1 | HSA | 0 |
253,931,993 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | NCC1CN2CCN1CC2 | CC1CN(S(=O)(=O)CCNc2nc(NCC3CN4CCN3CC4)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)CC(C)O1 | sEH | 0 |
56,518,015 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2c(c1)CCC2=O | COc1cccc(N)n1 | COc1cccc(Nc2nc(Nc3ccc4c(c3)CCC4=O)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)n1 | HSA | 0 |
79,302,285 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2cc(Cl)cnc2Cl)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | BRD4 | 0 |
293,664,637 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | Cl.NCC1C=CCC1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(NCC2C=CCC2)n1 | HSA | 0 |
127,108,377 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC=CC1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])[C@@H](Cc1ccccc1Cl)Nc1nc(NCC2(CO)CC=CC2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | BRD4 | 0 |
151,140,703 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Nc1[nH]c(=O)ncc1F | O=C(N[Dy])c1c(Br)ccc(F)c1Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(Nc2[nH]c(=O)ncc2F)n1 | HSA | 0 |
26,012,208 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc2c(c1)CCCC2=O | CC(C)(C)c1ocnc1CN.Cl | CN(c1nc(NCc2ncoc2C(C)(C)C)nc(Nc2ccc3c(c2)CCCC3=O)n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | BRD4 | 0 |
54,913,805 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Cl.Cl.NCc1nc2c(s1)CCC2 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2cccnc2C)n1 | sEH | 0 |
219,130,474 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCCN(C)C3CCOCC3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)nc1 | HSA | 0 |
24,737,052 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCCC1SCCS1 | Cl.Cn1cc(CN)c(Br)n1 | CCc1cccc(Nc2nc(NCCC3SCCS3)nc(NCc3cn(C)nc3Br)n2)c1C(=O)N[Dy] | BRD4 | 0 |
130,510,380 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | Cc1cc(O)cc(C)c1N | Cc1cc(O)cc(C)c1Nc1nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
47,034,944 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | COc1cc(F)ccc1N | COC(=O)c1cccc(Nc2nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)nc(Nc3ccc(F)cc3OC)n2)n1 | sEH | 0 |
224,458,773 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3ccc(C(C)(C)C#N)cc3)nc(Nc3nc(Cl)ccc3C(=O)N[Dy])n2)cc(=O)n(C)c1=O | BRD4 | 0 |
37,428,215 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | COc1cnc(CN)cn1.Cl.Cl | COc1ccc([C@H](Nc2nc(NCCOc3nc(-c4ccc(C)cc4)cc(C(F)(F)F)n3)nc(NCc3cnc(OC)cn3)n2)C(=O)N[Dy])cc1 | sEH | 0 |
133,052,139 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Cl.NCCNC(=O)c1ccno1 | CN(C)c1ncccc1CNc1nc(NCCNC(=O)c2ccno2)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1 | BRD4 | 0 |
212,602,820 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Nc1ccc(N2CCOCC2)c(F)c1 | CN1CCN(C(=O)CNc2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)CC1 | sEH | 0 |
152,911,493 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | Cn1cc(N)cn1 | Cc1ccc(C#N)cc1Nc1nc(Nc2cnn(C)c2)nc(Nc2c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c2I)n1 | sEH | 0 |
262,162,801 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ncc2cc(N)ccc21 | Cl.Cl.NCc1nc2c(s1)CCC2 | Cn1ncc2cc(Nc3nc(NCc4nc5c(s4)CCC5)nc(N4CCC[C@H]4CC(=O)N[Dy])n3)ccc21 | HSA | 0 |
285,468,416 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(Nc3ccc(C(C)(C)C#N)cc3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)CC1=O | sEH | 0 |
96,151,095 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(Nc2cccc(OC)n2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | BRD4 | 0 |
179,829,085 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | Br.Br.NCC1CCCN1c1cccnn1 | CC(O)CCNc1nc(NCC2CCCN2c2cccnn2)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1 | HSA | 0 |
151,429,243 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])nc(Nc2noc3ccc(F)cc23)n1 | HSA | 0 |
224,921,016 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(=O)nc[nH]1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(NCc2ccc3scnc3c2)nc(NCc2cc(=O)nc[nH]2)n1 | BRD4 | 0 |
292,757,793 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cl.NCCC1CC2(CCC2)CO1 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(NCCC2CC3(CCC3)CO2)nc(NCCN2CCC3(C2)OCCO3)n1 | BRD4 | 0 |
221,262,942 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | NCc1c(Br)cncc1Br | CCN(CCCNc1nc(NCc2c(Br)cncc2Br)nc(Nc2cnccc2C(=O)N[Dy])n1)S(C)(=O)=O | BRD4 | 0 |
221,966,101 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | COc1ccc(N)cc1[N+](=O)[O-] | COc1ccc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(Nc3cnccc3C(=O)N[Dy])n2)cc1[N+](=O)[O-] | HSA | 0 |
264,874,343 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)C(=O)C1CCC(CN)O1.Cl | Cn1cc(C(F)F)c(CN)n1 | CN(C)C(=O)C1CCC(CNc2nc(NCc3nn(C)cc3C(F)F)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)O1 | sEH | 0 |
59,436,570 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2n[nH]c3c2CN(C(=O)OC(C)(C)C)C3(C)C)n1 | BRD4 | 0 |
142,278,101 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)[nH]1 | sEH | 0 |
246,693,502 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | Cl.NCc1cnc(Cl)s1 | O=C(C[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCCN2CCS(=O)CC2)nc(NCc2cnc(Cl)s2)n1)N[Dy] | HSA | 0 |
236,602,968 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COC(=O)c1ccc(N)cc1OC | Cc1cnc(F)c(CN)c1 | COC(=O)c1ccc(Nc2nc(NCc3cc(C)cnc3F)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1OC | BRD4 | 0 |
250,169,961 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | NCc1nc2ccccc2s1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2nc3ccccc3s2)nc(Nc2ncns2)n1)N[Dy] | BRD4 | 0 |
27,833,885 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | COC[C@H](CN)OC | COC[C@H](CNc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(Nc2cc(C(=O)OC)ccc2C(=O)N[Dy])n1)OC | sEH | 0 |
73,318,372 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | Cn1ccc(N)n1 | CSSCCNc1nc(Nc2ccn(C)n2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | HSA | 0 |
294,716,915 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1C=CCC1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCC3C=CCC3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)c(C)o1 | sEH | 0 |
4,144,315 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | NCc1ccc(C(=O)N2CCCC2)cc1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2cc(N3CCCC3)ccn2)n1 | HSA | 0 |
146,662,222 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3cc(O)ccn3)nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | HSA | 0 |
169,094,810 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | Cc1cc(Cl)nnc1N | COCc1ccccc1CNc1nc(Nc2cc(Cl)ccc2C(=O)N[Dy])nc(Nc2nnc(Cl)cc2C)n1 | sEH | 0 |
162,740,121 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCCC(=O)Nc2ncccc2C)nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)n1 | BRD4 | 0 |
73,549,877 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
291,289,287 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1cc2cccnc2c2ncccc12 | Cc1ccc(O)c(CNc2nc(Nc3cc4cccnc4c4ncccc34)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
124,588,667 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)cc1Br | Cl.NCC(=O)NCc1ccncc1 | Cc1ccc(Nc2nc(NCC(=O)NCc3ccncc3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cc1Br | sEH | 0 |
230,868,753 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | NCc1ccc(CN2CCCC2=O)cc1 | O=C1CCC(N2Cc3c(Nc4nc(NCc5ccc(CN6CCCC6=O)cc5)nc(Nc5ncc(Br)nc5C(=O)N[Dy])n4)cccc3C2=O)C(=O)N1 | BRD4 | 0 |
253,818,779 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Nc1ccc2[nH]c(=O)[nH]c2c1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(Nc2ncc([N+](=O)[O-])cn2)n1)N[Dy] | sEH | 0 |
126,655,380 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | N#Cc1cnn(-c2ccccc2)c1N | COc1cccc(Nc2nc(Nc3c(C#N)cnn3-c3ccccc3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)c1F | BRD4 | 0 |
235,907,145 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(NCC2Cc3ccccc3C2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 0 |
239,080,154 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | sEH | 0 |
142,735,356 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Cc1cc(CN)c(C)o1 | CC(=O)Nc1cccc(Nc2nc(NCc3cc(C)oc3C)nc(Nc3c(C(=O)N[Dy])sc4ncccc34)n2)n1 | BRD4 | 0 |
221,829,213 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cscc1C(F)(F)F | Nc1nc2ccccc2[nH]1 | O=C(N[Dy])c1ccncc1Nc1nc(NCc2cscc2C(F)(F)F)nc(Nc2nc3ccccc3[nH]2)n1 | BRD4 | 0 |
248,851,912 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | Nc1cccnc1Cl | Cc1sc(Nc2nc(Nc3cccnc3Cl)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c(C#N)c1C | HSA | 0 |
223,960,975 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCCOCC(F)F)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | HSA | 0 |
206,519,454 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | BRD4 | 0 |
35,781,075 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Nc1ccc(F)nc1 | Nc1cccc(N2CCCC2)c1 | COc1ccc(C[C@H](Nc2nc(Nc3ccc(F)nc3)nc(Nc3cccc(N4CCCC4)c3)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
145,613,195 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccnc(N)c1 | Nc1cnc(Cl)nc1 | N#Cc1ccnc(Nc2nc(Nc3cnc(Cl)nc3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)c1 | sEH | 0 |
10,203,102 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(O)c(CN)n1.Cl.Cl | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | C=CC[C@H](Nc1nc(NCc2nc(C)ccc2O)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C(=O)N[Dy] | BRD4 | 0 |
222,137,275 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1Br | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])c1ccncc1Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2ccc3nccnc3c2Br)n1 | HSA | 0 |
5,877,141 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(O)c(N)c1 | NCC(c1cccs1)N1CCOCC1 | C=CCC(CC=C)(Nc1nc(NCC(c2cccs2)N2CCOCC2)nc(Nc2cc(C)cnc2O)n1)C(=O)N[Dy] | BRD4 | 0 |
132,463,105 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | COC(C)(CCN)OC | COC(C)(CCNc1nc(NCc2cc(F)c(Cl)cc2F)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)OC | HSA | 0 |
3,384,265 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1nc(-c2ccsc2)no1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCc2nc(-c3ccsc3)no2)nc(Nc2cccnc2C(=O)OCC)n1 | HSA | 0 |
145,470,098 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Cl.NCCNC(=O)c1ccno1 | O=C(NCCNc1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2c(Cl)cc(Cl)nc2C(=O)N[Dy])n1)c1ccno1 | sEH | 0 |
265,464,109 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Cl.NCC1CCCOC1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC2CCCOC2)nc(NC2COC2)n1)N[Dy] | HSA | 0 |
236,359,979 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1cc(Cl)ccn1 | O=C(N[Dy])C1c2ccccc2CN1c1nc(Nc2cc(Cl)ccn2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1 | sEH | 0 |
173,208,271 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | NCCC1SCCS1 | O=C(N[Dy])c1cc(Br)c(F)cc1Nc1nc(NCCC2SCCS2)nc(Nc2ncccc2CO)n1 | HSA | 0 |
30,474,766 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Nc1cncc(Cl)n1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(Nc2cncc(Cl)n2)nc(Nc2ncc(F)cn2)n1 | HSA | 0 |
233,011,632 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(Nc3ccc4c(c3)CCC4=O)nc(N3CCCC3C(=O)N[Dy])n2)n1C | BRD4 | 0 |
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