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 |
|---|---|---|---|---|---|---|
152,070,477 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
91,995,538 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | Nc1ccc(C(=O)N2CCOCC2)cc1 | O=C(N[Dy])[C@H](Cc1cc(F)c(F)c(F)c1)Nc1nc(NCCn2cnc3ccsc3c2=O)nc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1 | HSA | 0 |
137,635,281 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | NCCc1ccncc1F | Cc1cc(Nc2nc(NCCc3ccncc3F)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)ccc1O | BRD4 | 0 |
219,974,304 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cl.NCc1ccsc1C(F)(F)F | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(NCc2ccsc2C(F)(F)F)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1 | BRD4 | 0 |
142,171,855 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Nc1ccc2c(c1)CCCC2=O | O=C(CNc1nc(Nc2ccc3c(c2)CCCC3=O)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1)NCc1ccncc1 | HSA | 0 |
254,390,010 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Cl.Cl.NCc1ccncc1C(F)(F)F | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCC(=O)NCc2ccncc2)nc(NCc2ccncc2C(F)(F)F)n1)N[Dy] | BRD4 | 0 |
178,086,560 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCc3cccc(-n4ccnn4)c3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 0 |
22,853,196 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Nc1nccc(-c2cccnc2)n1 | Cc1ccc(CN)nc1C.Cl.Cl | CCOc1cc(Nc2nc(NCc3ccc(C)c(C)n3)nc(Nc3nccc(-c4cccnc4)n3)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
54,407,148 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1cncc(Cl)n1 | CN1CC2(CCC1CN)CC2.Cl.Cl | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCC3CCC4(CC4)CN3C)nc(Nc3cncc(Cl)n3)n2)c1C | BRD4 | 0 |
192,510,967 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.NCCS(=O)(=O)C1CCOCC1 | O=C(CCNc1nc(NCCS(=O)(=O)C2CCOCC2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1)NC1CCCC1 | HSA | 0 |
231,108,721 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Cl.NCC1CC12CCOCC2 | CN(C)c1ncccc1CNc1nc(NCC2CC23CCOCC3)nc(Nc2ncc(C(=O)N[Dy])s2)n1 | HSA | 0 |
81,666,453 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])C1(Nc2nc(Nc3nc(F)cc(F)n3)nc(Nc3nc4cc(Br)ccn4n3)n2)CCc2ccccc21 | BRD4 | 0 |
175,680,034 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1ccc2nccnc2c1Br | COc1ccc(O)c(Nc2nc(Nc3cc(F)ccc3C(=O)N[Dy])nc(Nc3ccc4nccnc4c3Br)n2)c1 | HSA | 0 |
168,898,785 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4cc(Cl)ccc4C(=O)N[Dy])nc(Nc4n[nH]c5c4CN(C(=O)OC(C)(C)C)C5(C)C)n3)n2n1 | BRD4 | 0 |
136,603,706 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)nc1N | Cc1cccc2oc(CCN)nc12.Cl.Cl | Cc1cnc(Cl)nc1Nc1nc(NCCc2nc3c(C)cccc3o2)nc(Nc2c(C(=O)N[Dy])cc(Cl)c(Br)c2F)n1 | sEH | 0 |
118,501,373 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | NCc1ccccc1N1CCOCC1 | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NCc2ccccc2N2CCOCC2)nc(Nc2cc(Br)ccc2CO)n1 | sEH | 0 |
272,002,849 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(NC2COC2)n1)N[Dy] | HSA | 0 |
202,235,912 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(Nc2cccc(OCc3ccccc3)c2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | sEH | 0 |
76,284,109 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | COc1ccc(N)cc1[N+](=O)[O-] | COc1ccc(Nc2nc(Nc3cccc(NC(C)=O)n3)nc(NC3(C(=O)N[Dy])CCC3)n2)cc1[N+](=O)[O-] | HSA | 0 |
279,045,966 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Nc1cccnc1Cl | CN(C)c1ncccc1CNc1nc(Nc2cccnc2Cl)nc(N2CCCC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
250,310,323 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | Nc1cc(C2CC2)[nH]n1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2ccccn2)nc(Nc2cc(C3CC3)[nH]n2)n1)N[Dy] | HSA | 0 |
242,726,703 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | NCCC1SCCS1 | O=C(COc1cccc(-c2csc(Nc3nc(NCCC4SCCS4)nc(Nc4cc(F)c(F)cc4[N+](=O)[O-])n3)n2)c1)N[Dy] | BRD4 | 0 |
78,994,924 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Cc1nccn1-c1ncccc1CN | Cc1nccn1-c1ncccc1CNc1nc(NCC2(F)CCCCC2)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
82,343,103 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NC[C@@H]4CCO[C@@H]4c4nc(C5CC5)no4)n3)ccc12 | BRD4 | 0 |
190,420,611 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(CO)ccn1 | Nc1nc2ccccc2s1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cc(CO)ccn3)nc(Nc3nc4ccccc4s3)n2)c(Cl)c1 | BRD4 | 0 |
83,700,117 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Cl.NCc1cccc2cc[nH]c12 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccc4cc[nH]c34)nc(Nc3ccc(F)c(Cl)c3)n2)CC1 | BRD4 | 0 |
131,141,932 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCc3c(C)nn(-c4ccccc4C)c3C)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)cc1Cl | HSA | 0 |
117,262,323 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Nc1cccnc1Cl | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2cccnc2Cl)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
161,761,215 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(NCc4nccn4-c4ccccc4)nc(Nc4cc(Br)cnc4C(=O)N[Dy])n3)n2)cc1 | BRD4 | 0 |
165,385,974 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(N2CCCC2)ccn1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(Nc3cc(N4CCCC4)ccn3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1 | BRD4 | 0 |
207,687,399 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | N#Cc1cnn(-c2ccccc2)c1N | Cn1cc(C2(CNc3nc(Nc4cccc(-c5cccc(C(=O)N[Dy])c5)c4O)nc(Nc4c(C#N)cnn4-c4ccccc4)n3)CCCO2)cn1 | BRD4 | 0 |
52,395,557 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | Cl.NCCS(=O)(=O)C1CCOCC1 | CCN1CCN(Cc2ccc(Nc3nc(NCCS(=O)(=O)C4CCOCC4)nc(Nc4c(C)cc(Cl)cc4C(=O)N[Dy])n3)nc2)CC1 | sEH | 0 |
22,584,079 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | NCc1c(F)cccc1N1CCCC1 | Cl.NCC1CC(C(N)=O)=NO1 | CCOc1cc(Nc2nc(NCc3c(F)cccc3N3CCCC3)nc(NCC3CC(C(N)=O)=NO3)n2)c(Cl)cc1C(=O)N[Dy] | HSA | 0 |
243,998,963 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)c(Cl)n1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3ncc(Cl)c(Cl)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | sEH | 0 |
156,419,191 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(NCCc3cc(Br)c(Br)s3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
239,238,235 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NC2(CC(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
244,417,371 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Cc1cc(Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)on1 | BRD4 | 0 |
282,096,640 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | Cl.NCCn1cnc2sccc2c1=O | O=C(N[Dy])[C@@H]1CCCN1C(=O)[C@@H]1CCCN1c1nc(NCCn2cnc3sccc3c2=O)nc(Nc2ccncn2)n1 | HSA | 0 |
183,764,543 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.NCC1CC(CC(N)=O)CO1 | NC(=O)CC1COC(CNc2nc(NCC3(CO)CC4C=CC3C4)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)C1 | sEH | 0 |
294,994,316 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | [N-]=[N+]=NCCC[C@H](Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)C(=O)N[Dy] | sEH | 0 |
32,217,747 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | COc1cc(F)ccc1N | COc1cc(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3ccc(F)cc3OC)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
222,314,026 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cl.NCCOc1ccc(F)c(F)c1 | CC(CNc1nc(NCCOc2ccc(F)c(F)c2)nc(Nc2nc(-c3ccc(C(=O)N[Dy])cc3)cs2)n1)S(N)(=O)=O | HSA | 0 |
212,707,347 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | CC(=O)Nc1cccc(N)n1 | COc1ccc(CNc2nc(Nc3cccc(NC(C)=O)n3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 0 |
235,856,049 | O=C(O)C1c2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cn1cc(CNc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(N3Cc4ccccc4C3C(=O)N[Dy])n2)c(=O)[nH]c1=O | BRD4 | 0 |
34,452,998 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Cc1cc(N)n[nH]1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3cc(C)[nH]n3)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)c1 | sEH | 0 |
215,675,599 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ncc1Cl | Nc1nccc(-c2cccnc2)n1 | O=C(N[Dy])c1c(Nc2nc(Nc3nccc(-c4cccnc4)n3)nc(Nc3nc(Cl)ncc3Cl)n2)cccc1[N+](=O)[O-] | HSA | 0 |
119,958,701 | O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CCOc1cc(Nc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(N[C@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)ccn1 | sEH | 0 |
68,055,313 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Nc1ncc(F)cc1[N+](=O)[O-] | N#Cc1ccc(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(Nc3ncc(F)cc3[N+](=O)[O-])n2)c(C(=O)N[Dy])c1 | HSA | 0 |
170,330,910 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Nc1cc(F)cc(F)c1 | Cc1cc(Nc2nc(Nc3cc(F)cc(F)c3)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)ncc1Cl | BRD4 | 0 |
212,502,513 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Nc1c(F)cccc1F | CC(CNc1nc(Nc2cccc(F)c2C(=O)N[Dy])nc(Nc2c(F)cccc2F)n1)N1CCC1 | BRD4 | 0 |
20,311,814 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | N#Cc1cc(N)ccc1Cl | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(Nc3ccc(Cl)c(C#N)c3)nc(NC(C(=O)N[Dy])C(C)CC)n2)cc1 | sEH | 0 |
3,900,080 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Nc1cn2nc(Cl)ccc2n1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCn2cnc3sccc3c2=O)nc(Nc2cn3nc(Cl)ccc3n2)n1 | sEH | 0 |
270,398,373 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | Cl.NCC1CCC2(CCC2)CO1 | COC(CNc1nc(NCC2CCC3(CCC3)CO2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1)CC(N)=O | BRD4 | 0 |
41,565,067 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Cc1ccc(C#N)cc1N | CNC(=O)c1cc(Oc2ccc(Nc3nc(Nc4cc(C#N)ccc4C)nc(Nc4cc(S(C)(=O)=O)ccc4C(=O)N[Dy])n3)cc2)ccn1 | HSA | 0 |
223,530,426 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Nc1ncc(Cl)cc1Cl | COC(=O)c1ccc(Nc2nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)nc(Nc3ncc(Cl)cc3Cl)n2)cc1OC | BRD4 | 0 |
151,239,935 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(Nc2ccc(Cl)cc2F)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | sEH | 0 |
192,340,761 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Cc1cn(-c2cc(Nc3nc(NCCC4CN(c5ncnc6[nH]ncc56)c5ccccc54)nc(Nc4ccc(C(=O)N[Dy])cc4O)n3)cc(C(F)(F)F)c2)cn1 | BRD4 | 0 |
213,207,408 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCN(c2ccncc2)CC1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])c1c(F)cccc1Nc1nc(NCc2nc3c(s2)CCC3)nc(NCC2CCN(c3ccncc3)CC2)n1 | BRD4 | 0 |
213,410,956 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | O=C(N[Dy])c1c(F)cccc1Nc1nc(Nc2ccc(N3CCC(N4CCOCC4)CC3)cc2)nc(Nc2ccc3c(c2)CNCC3)n1 | HSA | 0 |
206,356,025 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cc1nccnc1Nc1nc(NCc2ccc[n+]([O-])c2)nc(Nc2ccc3cc(C(=O)N[Dy])ccc3c2)n1 | sEH | 0 |
107,804,255 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | CC1CCCC(CN)O1 | CC1CCCC(CNc2nc(Nc3nc(Cl)ccc3Cl)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)O1 | sEH | 0 |
214,728,589 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | Cl.NCCC1CC1 | CCN1C(=O)C[C@H](CNc2nc(NCCC3CC3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)[C@H]1c1ccncc1 | HSA | 0 |
101,190,458 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4ccc5c(c4)OCCCO5)nc(N[C@@H](Cc4ccc(I)cc4)C(=O)N[Dy])n3)n2)cc1 | sEH | 0 |
68,117,178 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCC1CCC2(CCC2)CO1 | Nc1cc(Br)cn2ccnc12 | N#Cc1ccc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(Nc3cc(Br)cn4ccnc34)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
49,878,310 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)sc1C | HSA | 0 |
140,476,705 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4nc(-c5ccc(Cl)cc5)cs4)nc(Nc4c(C(=O)O)cccc4C(=O)N[Dy])n3)n2)cc1 | HSA | 0 |
126,542,637 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Cl.NCC1CCOC2(CCOCC2)C1 | CNC(=O)c1ccc(Nc2nc(NCC3CCOC4(CCOCC4)C3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)cc1F | BRD4 | 0 |
210,169,520 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(Nc3cccc(C(=O)N[Dy])c3)nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)nn1C | sEH | 0 |
173,355,464 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | Nc1ccc2nccnc2c1Br | CCS(=O)(=O)N1CC(CNc2nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])nc(Nc3ccc4nccnc4c3Br)n2)C1 | sEH | 0 |
169,780,985 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1F | Cl.NCc1cc(=O)[nH]c2ccccc12 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(Nc2ccc(F)cc2F)n1 | sEH | 0 |
86,324,687 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Cn1nnc(N)n1 | COc1ccc(Cl)c(Nc2nc(Nc3nnn(C)n3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)c1 | sEH | 0 |
93,236,514 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NC[C@H]2CC[C@H](C(N)=O)CC2)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
31,557,376 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Nc1ncc(Cl)cc1F | CC(C)(C)c1cc(N)n[nH]1 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3cc(C(C)(C)C)[nH]n3)nc(Nc3ncc(Cl)cc3F)n2)cn1 | HSA | 0 |
108,192,873 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Nc1ccc(N2CCOCC2)cn1 | Cc1cc(C#N)c(Nc2nc(Nc3ccc(N4CCOCC4)cn3)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
176,127,349 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC/C=C/Br | Nc1cnccn1 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NC/C=C/Br)nc(Nc2cnccn2)n1 | HSA | 0 |
268,766,117 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 0 |
117,829,364 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(O)cc(Nc2nc(Nc3ccc(Cl)cc3C(=O)OC)nc(N[C@H](Cc3cc(F)cc(F)c3)C(=O)N[Dy])n2)c1 | sEH | 0 |
212,013,055 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | NC(=O)c1cc(CNc2nc(Nc3cccc(Cl)c3C(=O)N[Dy])nc(Nc3cc(Cl)nc(Cl)c3[N+](=O)[O-])n2)ccn1 | HSA | 0 |
75,060,523 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(Nc2ccc3ncoc3c2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | HSA | 0 |
115,195,031 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cl.NCCCNC(=O)C1CCC1 | O=C(NCCCNc1nc(NCc2ccc3[nH]ccc3c2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1)C1CCC1 | sEH | 0 |
57,402,690 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC12CCCC(CO1)C2 | NCc1ccc(NC(=O)c2ccco2)cc1 | Cc1ccc(C[C@H](Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(NCC34CCCC(CO3)C4)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
219,389,650 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(N)c1Cl | NCc1nc2c(s1)CCCCC2 | Cc1cccc(Nc2nc(NCc3nc4c(s3)CCCCC4)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)c1Cl | HSA | 0 |
252,860,653 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cccnc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | CCOC(=O)c1cccnc1Nc1nc(Nc2cc(-c3ccc(Cl)cc3)sc2C(=O)OC)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | HSA | 0 |
295,094,336 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(OC(F)(F)F)c(Cl)c1 | CC(C)(C)c1ccc(O)c(N)c1 | CC(C)(C)c1ccc(O)c(Nc2nc(Nc3ccc(OC(F)(F)F)c(Cl)c3)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)c1 | sEH | 0 |
274,755,920 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COC(CN)CC(N)=O.Cl | Cc1cc(Cl)ncc1N | COC(CNc1nc(Nc2cnc(Cl)cc2C)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1)CC(N)=O | sEH | 0 |
136,206,564 | O=C(Nc1c(C(=O)O)cc(Cl)c(Br)c1F)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | Cl.NCC1(F)CCOC1 | CC(C)(C#N)c1ccc(Nc2nc(NCC3(F)CCOC3)nc(Nc3c(C(=O)N[Dy])cc(Cl)c(Br)c3F)n2)cc1 | BRD4 | 0 |
59,693,189 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2cc(Cl)nc(Cl)n2)n1 | sEH | 0 |
252,126,453 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | Nc1ccc(Cl)nc1Cl | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCC(=O)NCCN2CCOCC2)nc(Nc2ccc(Cl)nc2Cl)n1)N[Dy] | BRD4 | 0 |
104,724,144 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cl.Cl.NCc1ccc2scnc2c1 | CN(C)c1nc(Cl)c(CNc2nc(NCc3ccc4scnc4c3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)s1 | BRD4 | 0 |
74,683,706 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCNC(=O)C1CCC1 | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(NCCCNC(=O)C2CCC2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
225,110,717 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ccc(O)cc1Cl | Nc1ccnc(-c2ccccc2)c1 | O=C(N[Dy])c1ccc(Cl)nc1Nc1nc(Nc2ccnc(-c3ccccc3)c2)nc(Nc2ccc(O)cc2Cl)n1 | sEH | 0 |
151,524,453 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | COc1cc(F)c(Cl)cc1N | CCC(CC)(CNc1nc(Nc2cc(Cl)c(F)cc2OC)nc(Nc2c(F)cccc2C(=O)N[Dy])n1)OC | BRD4 | 0 |
190,727,573 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(NCCC3CC(C)(C)NC3=O)nc(Nc3ccc(C(=O)N[Dy])cc3F)n1)CC2 | sEH | 0 |
110,447,615 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(Nc3cnccc3C)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)cc1 | sEH | 0 |
219,849,021 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Cl.Cl.NCc1ncccc1F | O=C(N[Dy])c1cc(Cl)ncc1Nc1nc(NCc2ncccc2F)nc(Nc2cc(Cl)ncn2)n1 | BRD4 | 0 |
5,818,182 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)n(-c2ccccc2)n1 | Cl.NCCC(=O)NCc1ccccc1 | C=CCC(CC=C)(Nc1nc(NCCC(=O)NCc2ccccc2)nc(Nc2cc(C)nn2-c2ccccc2)n1)C(=O)N[Dy] | BRD4 | 0 |
285,658,407 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Cc1ccc(F)c(N)c1 | COC1(CNc2nc(Nc3cc(C)ccc3F)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)CCOC1 | BRD4 | 0 |
104,343,184 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccn1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2cc(Br)ccn2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 0 |
129,082,959 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCc2cn(C)nc2Br)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
12,085,464 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ccc(O)c(N)c1 | CC(CN)Sc1ccccc1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCC(C)Sc3ccccc3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
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