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 |
|---|---|---|---|---|---|---|
207,533,169 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)n1 | BRD4 | 1 |
259,828,662 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.N#Cc1ccc(CN)nc1 | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(NCc3ccc(C#N)cn3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)cc1F | BRD4 | 1 |
255,103,743 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CNC(=O)c1ccc(N)cc1F | COc1cccc(-c2cc(N)on2)c1 | CNC(=O)c1ccc(Nc2nc(Nc3cc(-c4cccc(OC)c4)no3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)cc1F | BRD4 | 1 |
82,475,423 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | NCC12CC=CC(C1)OC2 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3OCCc4ccccc43)nc(NCC34CC=CC(C3)OC4)n2)CC1 | sEH | 1 |
81,843,206 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCn1cc2cc(N)ccc2n1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | CCn1cc2cc(Nc3nc(NCCS(=O)(=O)Nc4ccccc4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccc2n1 | sEH | 1 |
83,055,059 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | C=CCSCCN | C=CCSCCNc1nc(NCc2ccc(OC)c(C#N)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
74,174,118 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC#CCN | COc1ncccc1N | CCC#CCNc1nc(Nc2cccnc2OC)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | BRD4 | 1 |
114,045,900 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCC12CC=CC(C1)OC2 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC34CC=CC(C3)OC4)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)ccc1=O | BRD4 | 1 |
119,399,005 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(NCc2cnc3n2CCOC3)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | HSA | 1 |
107,414,845 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Nc1cncc(F)c1 | NC(=O)c1cc(CNc2nc(Nc3cncc(F)c3)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)ccn1 | HSA | 1 |
82,567,652 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nc(Cl)n1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Cl)nc(Cl)n2)n1 | sEH | 1 |
112,211,729 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | CCOC(=O)c1nonc1N | C#Cc1ccc(Nc2nc(Nc3nonc3C(=O)OCC)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)cc1 | sEH | 1 |
81,979,523 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | N#Cc1cncnc1N | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncncc3C#N)n2)cn1 | sEH | 1 |
273,535,429 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC12CCC(CN)(C1)OC2.Cl | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(NCC34CCC(C)(CO3)C4)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)nc1C | HSA | 1 |
125,148,243 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCC2=O | CC(CN)c1nccs1 | CC(CNc1nc(Nc2ccc3c(c2)CCC3=O)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)c1nccs1 | BRD4 | 1 |
198,758,461 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | NCc1c(Br)cncc1Br | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCC=Cc2cccnc2)nc(NCc2c(Br)cncc2Br)n1 | HSA | 1 |
234,502,290 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | COc1ccc(N)cc1Cl.Cl | NCC1CSCCN1Cc1ccccc1 | COc1ccc(Nc2nc(NCC3CSCCN3Cc3ccccc3)nc(N3CC(C(=O)N[Dy])C3)n2)cc1Cl | BRD4 | 1 |
81,876,164 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CC1(C)CCOC1CCN | CNC(=O)c1ccc(Nc2nc(NCCC3OCCC3(C)C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1F | sEH | 1 |
114,650,793 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | Cl.Cn1cc(N)ccc1=O | COc1ccc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)c(Cl)c1 | BRD4 | 1 |
82,219,622 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnsc3)nc(Nc3nc4cccc(Br)n4n3)n2)CC1 | sEH | 1 |
28,619,806 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cc1conc1CN | COc1cncc(Nc2nc(NCc3nocc3C)nc(Nc3c(C(=O)N[Dy])ccc(F)c3OC)n2)n1 | HSA | 1 |
167,563,866 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1cc(Br)ccc1N | COc1cc(Br)ccc1Nc1nc(Nc2cc(C(=O)N[Dy])ccc2Cl)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
116,796,957 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | NCc1cc2c(s1)CCSC2 | COc1c(F)cc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(N[C@H](CCC3CCCCC3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
82,570,451 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | Nc1cc[nH]n1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(Cl)ncn3)nc(Nc3cc[nH]n3)n2)CC1 | sEH | 1 |
264,498,912 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | CC(CN)c1nccs1 | CC(CNc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1)c1nccs1 | BRD4 | 1 |
212,139,945 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCCOCC1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCCN3CCCOCC3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)s1 | BRD4 | 1 |
81,713,750 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Nc1cc(Cl)nc(Cl)n1 | C#Cc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(Cl)nc(Cl)n3)n2)c1 | sEH | 1 |
247,576,113 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Cl.NCc1cc(Br)no1 | COc1ccc(Nc2nc(NCc3cc(Br)no3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)cc1[N+](=O)[O-] | BRD4 | 1 |
131,878,469 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1C | sEH | 1 |
103,910,977 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Nc1cc2cccnc2c2ncccc12 | Cc1ccnc(Cl)c1Nc1nc(Nc2cc3cccnc3c3ncccc23)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
51,594,331 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1ccc(Cl)c(N)c1 | Cc1cscc1CN | Cc1ccc(Cl)c(Nc2nc(NCc3cscc3C)nc(Nc3c(C)cc(C)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
126,241,838 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ccc3c(c2)CNC3=O)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | sEH | 1 |
21,349,548 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccnc(C(N)=O)c1 | COc1ccccc1OCCCCN | CCCCC(Nc1nc(NCCCCOc2ccccc2OC)nc(NCc2ccnc(C(N)=O)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
185,000,453 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cn1nccc1N | Cn1nccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 1 |
187,807,283 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cnccc2C)n1 | sEH | 1 |
81,986,330 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | NCc1nc2ccccc2s1 | COc1cccc(-c2cc(Nc3nc(NCc4nc5ccccc5s4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)on2)c1 | sEH | 1 |
244,079,594 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1ccc(F)cc1CO | CC(C)(CCC#N)CNc1nc(Nc2ccc(F)cc2CO)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 1 |
83,559,563 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cc1c(Br)cncc1CN.Cl.Cl | Cc1c(Br)cncc1CNc1nc(NCCC2CSC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
232,565,114 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCc4cncc(F)c4)nc(N4CCCC4C(=O)N[Dy])n3)cc2)ccn1 | sEH | 1 |
83,605,166 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | Cl.NCc1cnc(Cl)s1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3cccc(C(F)(F)F)c3)nc(NCc3cnc(Cl)s3)n2)CC1 | sEH | 1 |
21,579,362 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(-c2cnco2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | CCCCC(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2ccc(-c3cnco3)cc2)n1)C(=O)N[Dy] | sEH | 1 |
292,901,594 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(N2C[C@@H](O)C[C@@H]2C(=O)N[Dy])n1 | sEH | 1 |
135,539,143 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCCCn3cnnc3C)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)s1 | HSA | 1 |
58,621,295 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cc2cccnc2c2ncccc12 | Nc1nc(Cl)c2[nH]cnc2n1 | Cc1ccc(Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(Nc3cc4cccnc4c4ncccc34)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
82,152,365 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Nc1nccc2cccnc12 | Cc1nccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nccc3cccnc23)n1 | sEH | 1 |
188,255,616 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)nnc1Cl | NCc1noc2c1COCC2 | O=C(N[Dy])c1ccc(Nc2nc(NCc3noc4c3COCC4)nc(Nc3cc(Cl)nnc3Cl)n2)cc1 | BRD4 | 1 |
65,157,354 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cccnc1OC(F)F | N#Cc1ccc(C[C@@H](Nc2nc(NCc3cccnc3OC(F)F)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
285,370,158 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1ccc2c(c1)CNC2=O | O=C1NCc2cc(Nc3nc(Nc4cnc(Br)cn4)nc(N4Cc5cc(O)ccc5C[C@H]4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
186,569,322 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Nc1ncnc2[nH]ncc12 | COc1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)nc(Nc3ncnc4[nH]ncc34)n2)cc1OC | BRD4 | 1 |
292,644,869 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2cc(F)ccc2o1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nc5cc(F)ccc5o4)nc(N4C[C@@H](O)C[C@@H]4C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
111,591,793 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCC=Cc3cccnc3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)c1 | HSA | 1 |
66,042,875 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCc1nnc2ncccn12 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4nnc5ncccn45)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)ccc2[nH]1 | sEH | 1 |
19,367,104 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Br)ccn1 | N#CC1=C(N)CCC1 | CC(OC(C)(C)C)C(Nc1nc(NC2=C(C#N)CCC2)nc(Nc2cc(Br)ccn2)n1)C(=O)N[Dy] | HSA | 1 |
268,192,107 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | Nc1nccc(=O)[nH]1 | COC(=O)c1ccc(Nc2nc(Nc3nccc(=O)[nH]3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cc1C | BRD4 | 1 |
19,336,208 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccc1CN1CCCC1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCc4ccccc4CN4CCCC4=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n3)ccc2[nH]1 | sEH | 1 |
82,516,001 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1nc(-c2ccccc2Cl)cs1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3nc(-c4ccccc4Cl)cs3)n2)CC1 | sEH | 1 |
118,164,187 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ccc(F)c([N+](=O)[O-])c1 | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc(F)c([N+](=O)[O-])c2)n1 | HSA | 1 |
236,519,560 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CCOC(=O)c1ccc(O)c(N)c1 | Cn1cncc1C(CN)N1CCCC1 | CCOC(=O)c1ccc(O)c(Nc2nc(NCC(c3cncn3C)N3CCCC3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)c1 | HSA | 1 |
81,795,089 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCc3ccnc(N4CCOC(C)C4)c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)sc1C | sEH | 1 |
274,332,444 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)ccc1Oc1ccc(Cl)cc1Cl | BRD4 | 1 |
188,366,497 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | Nc1nncs1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4ncoc4c3)nc(Nc3nncs3)n2)cc1 | HSA | 1 |
169,338,680 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCC=Cc2cccnc2)nc(NCc2ccc(O)c3ncccc23)n1 | sEH | 1 |
199,311,265 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(Nc2cncc(F)c2)nc(Nc2nc3cccc(Br)n3n2)n1 | HSA | 1 |
124,062,351 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCC(c1cccs1)N1CCOCC1 | O=C1NCc2cc(Nc3nc(NCC(c4cccs4)N4CCOCC4)nc(N[C@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
228,827,880 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)C(=O)N1CCCC1 | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(NCC(C)(C)C(=O)N3CCCC3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)sn1 | BRD4 | 1 |
181,046,464 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | COc1nc(C)ccc1CN | COC(=O)c1cncc(Nc2nc(NCc3ccc(C)nc3OC)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
67,238,377 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCCN1CCC2(C1)OCCO2 | Nc1n[nH]c2ncccc12 | N#Cc1ccc(C[C@H](Nc2nc(NCCN3CCC4(C3)OCCO4)nc(Nc3n[nH]c4ncccc34)n2)C(=O)N[Dy])cc1 | HSA | 1 |
72,759,003 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | COC(=O)c1cc(N)cs1 | COC(=O)c1cc(Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)cs1 | BRD4 | 1 |
54,643,686 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Nc1cccnc1Cl | CNC(=O)c1ccc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3C)nc(Nc3cccnc3Cl)n2)cc1F | BRD4 | 1 |
13,972,458 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Cl)nc1 | N#Cc1ccsc1N | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2ccc(Cl)nc2)nc(Nc2sccc2C#N)n1)C(=O)N[Dy] | BRD4 | 1 |
83,599,217 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | NCc1ccccc1CN1CCCC1=O | O=C1CCCN1Cc1ccccc1CNc1nc(NCc2cc(=O)c(O)co2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,181,519 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Nc1ccc(Cl)cc1F | O=C(CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)cc2F)n1)Nc1ccncc1 | sEH | 1 |
184,841,153 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2cnc(C#N)c(C(F)(F)F)c2)n1 | sEH | 1 |
76,200,136 | O=C(NC1(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | NCC(c1cccs1)N1CCOCC1 | O=C(N[Dy])C1(Nc2nc(NCC(c3cccs3)N3CCOCC3)nc(Nc3cncc(F)c3)n2)CC1 | HSA | 1 |
280,502,212 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(N[Dy])[C@@H]1CCCN1c1nc(NCCn2cc(C3CC3)nn2)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
60,115,484 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COC(=O)c1cncc(N)c1 | NCC1CCN(c2ccncc2)CC1 | COC(=O)c1cncc(Nc2nc(NCC3CCN(c4ccncc4)CC3)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)c1 | sEH | 1 |
19,954,570 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Cc1cc2cc(CN)ccc2[nH]1 | CCC(C)C(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(Nc2c(C)cc(C)cc2[N+](=O)[O-])n1)C(=O)N[Dy] | HSA | 1 |
214,196,023 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | NCc1ccon1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2ccon2)nc(NCc2cnc3n2CCOC3)n1 | HSA | 1 |
97,424,378 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCC2CCN(CC(F)F)CC2)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | sEH | 1 |
284,714,305 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | Cl.Cn1cc(CN)c(Br)n1 | Cc1cc(Nc2nc(NCc3cn(C)nc3Br)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1Cl | HSA | 1 |
43,639,423 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(F)(F)CN.Cl | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCC(C)(F)F)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)o1 | HSA | 1 |
168,541,775 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCCC2CSC2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | sEH | 1 |
95,275,415 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NCc2ccc(O)c3ncccc23)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1)NCc1ccccc1 | sEH | 1 |
212,564,186 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | COc1ncc(N)cn1 | CCOC(=O)c1ncccc1Nc1nc(Nc2cnc(OC)nc2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | sEH | 1 |
179,170,423 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | HSA | 1 |
99,809,179 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Nc1cncc(F)c1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1F)Nc1nc(NCc2nnc(-c3ccncc3)[nH]2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
109,472,547 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,571,960 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)c(F)c1 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(F)c(F)c(F)c3)n2)CC1 | sEH | 1 |
168,542,027 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCCC3CSC3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)sc1Br | sEH | 1 |
201,747,965 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cc1nc(CCN)sc1C | COC(=O)c1cncc(Nc2nc(NCCc3nc(C)c(C)s3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
158,849,884 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1cc(F)c(Br)cc1Nc1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
83,224,958 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | CC(C)(C)c1cc(N)n[nH]1 | Cc1csc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(C(C)(C)C)[nH]n3)n2)n1 | sEH | 1 |
18,948,017 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(N)s1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1cnc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)s1 | sEH | 1 |
167,226,426 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1ccc(CNc2nc(Nc3cc(C(=O)N[Dy])ccc3Cl)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)nc1 | BRD4 | 1 |
20,792,086 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(CN)Oc1ccccc1C.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCCCC(Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCC(CC)Oc2ccccc2C)n1)C(=O)N[Dy] | HSA | 1 |
19,553,271 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1ccc2c(c1)CNC2=O | CC(OC(C)(C)C)C(Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1)C(=O)N[Dy] | BRD4 | 1 |
119,701,053 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc3c(c2)CCCC3=O)nc(N[C@H](Cc2ccc(-c3ccccc3)cc2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,730,606 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Nc1cc(C(F)(F)F)cnc1Cl | O=C(N[Dy])C1CCC(CNc2nc(Nc3cncc(Cl)n3)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)CC1 | sEH | 1 |
18,444,081 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccncn1 | Nc1cc(Cl)c(O)c(Cl)c1 | CC(C)CC(Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2ccncn2)n1)C(=O)N[Dy] | BRD4 | 1 |
192,206,713 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | NCCc1ccncc1F | Cn1cncc1CNc1nc(NCCc2ccncc2F)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1 | HSA | 1 |
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