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 |
|---|---|---|---|---|---|---|
162,699,415 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | NCC1CCC2CC2C1 | Cc1cc(Nc2nc(NCC3CCC4CC4C3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)n(-c2ccccc2)n1 | HSA | 0 |
108,473,162 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Nc1ncc[nH]c1=O | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCCOc2ccc(F)c(F)c2)nc(Nc2ncc[nH]c2=O)n1 | sEH | 0 |
121,000,999 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CN)CCC2(CC1)OCCO2 | NCCc1ncc(Br)s1 | CC1(CNc2nc(NCCc3ncc(Br)s3)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)CCC2(CC1)OCCO2 | HSA | 0 |
272,344,275 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(Cl)n1 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(Nc3nccc(Cl)n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)n1 | BRD4 | 0 |
44,991,849 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1ccc(Cl)c(F)c1 | CSc1ccc(CNc2nc(Nc3ccc(Cl)c(F)c3)nc(N3CCC[C@@]3(C)C(=O)N[Dy])n2)cc1C#N | BRD4 | 0 |
102,720,529 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | NCc1cnc(N2CCOCC2)c(F)c1 | CS(=O)(=O)c1ccc(Nc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)cc1F | HSA | 0 |
86,289,563 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | COCc1ccccc1CN | CN(C)c1cccnc1CN | COCc1ccccc1CNc1nc(NCc2ncccc2N(C)C)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
84,766,685 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Cl.NCc1noc(C2CCOCC2)n1 | O=C(N[Dy])c1cccc(CNc2nc(NCc3noc(C4CCOCC4)n3)nc(Nc3ccc(-c4ncc[nH]4)cc3)n2)c1 | sEH | 0 |
290,376,717 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Nc1cc(-c2cccc(Br)c2)no1 | O=C(N[Dy])[C@H]1CCN1c1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | BRD4 | 0 |
270,044,570 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCC(=O)NCCN2CCOCC2)nc(Nc2ccc3[nH]c(=O)[nH]c3c2)n1)N[Dy] | sEH | 0 |
202,893,151 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)cc(OC)c1 | Cn1cc(CN)cn1 | COc1cc(Nc2nc(NCc3cnn(C)c3)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)cc(OC)c1 | HSA | 0 |
93,174,489 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCC2CCOCC23CCCC3)nc(N[C@@H](Cc2ccc(Br)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
105,696,508 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | NCc1ccc(F)nc1 | CC(=O)c1ccc(Nc2nc(NCc3ccc(F)nc3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)c(F)c1 | HSA | 0 |
19,650,286 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(CN)CCC#N | Cc1cnc(F)c(CN)c1 | CCC(C)C(Nc1nc(NCc2cc(C)cnc2F)nc(NCC(C)(C)CCC#N)n1)C(=O)N[Dy] | HSA | 0 |
212,949,421 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3ccc[n+]([O-])c3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)[nH]n1 | HSA | 0 |
177,239,302 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Nc1n[nH]c2ncccc12 | O=C(N[Dy])c1ccc(I)cc1Nc1nc(NCC2(O)CCSC2)nc(Nc2n[nH]c3ncccc23)n1 | HSA | 0 |
102,963,540 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCC2(OCCO)CCS(=O)(=O)C2)nc(Nc2n[nH]c3cc(Cl)ccc23)n1 | BRD4 | 0 |
269,333,195 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Cc1nnsc1CN | COc1c(F)cccc1Nc1nc(NCc2snnc2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | sEH | 0 |
208,120,444 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Nc1ccc2c(c1)C(=O)CCC2 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(Nc3ccc4c(c3)C(=O)CCC4)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)c1 | HSA | 0 |
76,577,511 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(Nc4ccc(S(C)(=O)=O)c(F)c4)nc(NC4(C(=O)N[Dy])CCC4)n3)ccc12 | BRD4 | 0 |
156,439,345 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | NCC1(C2CC2)CCCO1 | O=C(N[Dy])c1ccc(-n2cccn2)cc1Nc1nc(NCc2ccc(CN3C(=O)CNC3=O)cc2)nc(NCC2(C3CC3)CCCO2)n1 | HSA | 0 |
221,019,624 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(Nc2cncc(C(=O)N[Dy])n2)n1 | BRD4 | 0 |
17,337,074 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2ncccc12 | Nc1cc2cccnc2c2ncccc12 | CC(C)(C)OCC(Nc1nc(Nc2cccc3ncccc23)nc(Nc2cc3cccnc3c3ncccc23)n1)C(=O)N[Dy] | sEH | 0 |
248,346,530 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(C2CC2)cs1 | Nc1ccc([N+](=O)[O-])c(F)c1 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2ccc([N+](=O)[O-])c(F)c2)nc(Nc2nc(C3CC3)cs2)n1)N[Dy] | sEH | 0 |
104,848,408 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | Cc1cc(N)cnc1Br | COc1ccc(Nc2nc(Nc3cnc(Br)c(C)c3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)c(Cl)c1 | HSA | 0 |
73,257,635 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | Nc1ncc([N+](=O)[O-])s1 | COc1ccc(CNc2nc(Nc3ncc([N+](=O)[O-])s3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1C#N | sEH | 0 |
43,013,997 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cl.Cl.NCc1nnc2n1CCOCC2 | Nc1ncc([N+](=O)[O-])s1 | CSc1ncc(Nc2nc(NCc3nnc4n3CCOCC4)nc(Nc3ncc([N+](=O)[O-])s3)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
20,305,684 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cl.Cl.NCc1ccc2ccccc2n1 | CCC(C)C(Nc1nc(NCc2ccc3ccccc3n2)nc(NC[C@@H]2C[C@H](F)CN2Cc2ccnn2C)n1)C(=O)N[Dy] | HSA | 0 |
81,419,651 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | COC(=O)c1ccnc(N)c1 | COC(=O)c1ccnc(Nc2nc(NCc3cc(-c4ccccc4)[nH]n3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)c1 | sEH | 0 |
79,921,356 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(Nc2cc(C)ccc2F)nc(NC2(C(=O)N[Dy])CCOCC2)n1 | BRD4 | 0 |
195,216,360 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | CS(=O)(=O)CC1(CN)CCOCC1.Cl | COC(=O)c1nccnc1Nc1nc(NCC2(CS(C)(=O)=O)CCOCC2)nc(Nc2ccc(C(=O)N[Dy])nc2)n1 | BRD4 | 0 |
280,091,380 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Nc1ncc(-c2ccccc2)s1 | CCN(CCCNc1nc(Nc2ncc(-c3ccccc3)s2)nc(N2CCC[C@H]2C(=O)N[Dy])n1)S(C)(=O)=O | HSA | 0 |
189,067,185 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(NCCC3CC4(CCC4)CO3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)cc1O | BRD4 | 0 |
194,038,616 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Nc1ccncc1Cl | CCOC(=O)c1cnc(SC)nc1Nc1nc(Nc2ccc(C(=O)N[Dy])cn2)nc(Nc2ccncc2Cl)n1 | sEH | 0 |
219,533,732 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C(N)=O | NCC(c1cccc(F)c1)N1CCOCC1 | NC(=O)C(F)(F)CNc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
160,915,754 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.Cl.NCc1ccc2scnc2c1 | O=C(N[Dy])c1ccc(Br)cc1Nc1nc(NCCC2CSC2)nc(NCc2ccc3scnc3c2)n1 | sEH | 0 |
187,026,426 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)nc(NC2COC2)n1 | BRD4 | 0 |
161,914,989 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc(C2CCOCC2)n1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(NCc2noc(C3CCOCC3)n2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | BRD4 | 0 |
108,443,507 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCF | C=C(C)C(=O)NCCN.Cl | C=C(C)C(=O)NCCNc1nc(NCCCCF)nc(N[C@@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | sEH | 0 |
227,668,147 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | CCOC(=O)c1sc(N)nc1C | CCOC(=O)c1sc(Nc2nc(Nc3ncc(F)cn3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)nc1C | HSA | 0 |
214,832,056 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Nc1cc2cccnc2c2ncccc12 | COC(=O)c1scnc1Nc1nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 0 |
72,548,464 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(F)c(Cl)cc1F | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCc3cc(F)c(Cl)cc3F)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)c(Br)n1 | HSA | 0 |
2,928,106 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCC12CC=CC(C1)OC2 | Nc1[nH]c(=O)ncc1F | C#CC[C@@](C)(Nc1nc(NCC23CC=CC(C2)OC3)nc(Nc2[nH]c(=O)ncc2F)n1)C(=O)N[Dy] | HSA | 0 |
225,554,351 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | NCCN1CC[C@@H](O)C1 | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(NCCN4CC[C@@H](O)C4)nc(Nc4nc5cc(C(=O)N[Dy])ccc5[nH]4)n3)ccc21 | sEH | 0 |
59,788,481 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | COc1ccc(N)nc1 | COc1ccc(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)nc1 | sEH | 0 |
128,535,152 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | NCCN1CC[C@@H](O)C1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(NCCN2CC[C@@H](O)C2)nc(Nc2ncccc2CO)n1 | sEH | 0 |
100,336,213 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCCCc2nc3c(n2Cc2nccn2C)CCCC3)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | HSA | 0 |
250,473,799 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2[nH]ccc12 | Cl.NCc1nc2ccccc2o1 | O=C(C[C@@H](Cc1ccc(I)cc1)Nc1nc(NCc2nc3ccccc3o2)nc(Nc2cccc3[nH]ccc23)n1)N[Dy] | HSA | 0 |
132,689,951 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | NCC1(O)CCSC1 | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(NCC3(O)CCSC3)nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])n2)CC1 | sEH | 0 |
282,407,526 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Nc1ccccc1-c1nnn[nH]1 | COc1c(F)ccc(F)c1CNc1nc(Nc2ccccc2-c2nnn[nH]2)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
5,227,241 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(F)c(F)cc1[N+](=O)[O-] | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | C#CC[C@H](Nc1nc(NCc2cn(-c3ccccc3)nc2-c2ccncc2)nc(Nc2cc(F)c(F)cc2[N+](=O)[O-])n1)C(=O)N[Dy] | sEH | 0 |
99,472,255 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | NCc1cnc(N2CCOCC2)c(F)c1 | Cc1c(Br)cccc1Nc1nc(NCc2cnc(N3CCOCC3)c(F)c2)nc(N[C@@H](Cc2ccc(F)cc2F)C(=O)N[Dy])n1 | HSA | 0 |
143,456,063 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCC4(O)CC4)nc(Nc4c(C(=O)N[Dy])sc5ncccc45)n3)sc2c1 | sEH | 0 |
78,573,813 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | CCS(=O)(=O)N1CC(CNc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(NC3(C(=O)N[Dy])CCCCC3)n2)C1 | BRD4 | 0 |
171,165,853 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOCCCN | Nc1ccc2c(c1)C(O)CCC2 | CCOCCCNc1nc(Nc2ccc3c(c2)C(O)CCC3)nc(Nc2cc(Cl)ncc2C(=O)N[Dy])n1 | HSA | 0 |
286,045,431 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | CS(=O)CCCCN | CS(=O)CCCCNc1nc(NCCC[C@@H]2NC(=O)NC2=O)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
128,376,285 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1Cl | Nc1ccc2nsnc2c1 | O=C(N[Dy])[C@@H](Cc1csc2ccccc12)Nc1nc(Nc2ccc3nsnc3c2)nc(Nc2ccc(F)cc2Cl)n1 | BRD4 | 0 |
37,179,454 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CN(C)c1cccnc1CN | Nc1nc2ccccc2[nH]1 | COc1ccc([C@H](Nc2nc(NCc3ncccc3N(C)C)nc(Nc3nc4ccccc4[nH]3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
164,886,291 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | Cl.NC[C@H]1CC[C@H](C(N)=O)CC1 | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(N)=O)CC3)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)nnc1Cl | BRD4 | 0 |
209,172,871 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | COC(CN)C1CCOC1 | COC(CNc1nc(Nc2cccc(Br)c2C(=O)N[Dy])nc(Nc2ncncc2Br)n1)C1CCOC1 | HSA | 0 |
41,123,625 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | Nc1nc[nH]n1 | COc1nccc(C(=O)N[Dy])c1Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2nc[nH]n2)n1 | BRD4 | 0 |
205,253,532 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1csc(N)n1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | Cc1csc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
100,720,305 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | COC(CN)C1CCOC1 | COC(CNc1nc(NCc2cc3n(n2)CCCO3)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)C1CCOC1 | BRD4 | 0 |
270,146,438 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | Cl.NCC(F)(F)C(F)(F)F | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCC(F)(F)C(F)(F)F)nc(Nc2nc(NCc3ccc(F)cc3)ccc2[N+](=O)[O-])n1)N[Dy] | sEH | 0 |
165,237,912 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3cccc(N4CCOCC4)c3)nc(NCC(O)COc3ccccc3Br)n2)c1 | BRD4 | 0 |
124,530,874 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Nc1nc(Br)cn2ccnc12 | Cc1c(F)cccc1Nc1nc(Nc2nc(Br)cn3ccnc23)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | HSA | 0 |
216,886,132 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CC1(F)CCN(CCNc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(Nc3cccnc3C(=O)N[Dy])n2)C1 | HSA | 0 |
40,199,595 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cccc(CN2CCCCC2)c1 | Cc1sc(CN)nc1C(C)C | COc1cccc(Nc2nc(NCc3nc(C(C)C)c(C)s3)nc(Nc3cccc(CN4CCCCC4)c3)n2)c1C(=O)N[Dy] | BRD4 | 0 |
248,273,366 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | NCc1sncc1Br | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2sncc2Br)nc(Nc2ccc3c(c2)oc2ccccc23)n1)N[Dy] | sEH | 0 |
124,903,481 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Nc1ccc2cnccc2c1 | N#Cc1ccc(Nc2nc(Nc3ccc4cnccc4c3)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | sEH | 0 |
151,630,356 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cc1nncn1CCCN.Cl | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCCCn2cnnc2C)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
87,630,705 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCc1nccn1C(F)F | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCCc2nccn2C(F)F)nc(NCC2CSCCN2Cc2ccccc2)n1 | BRD4 | 0 |
17,313,679 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2nccnc2c1 | Nc1ncccc1C=O | CC(C)(C)OCC(Nc1nc(Nc2ccc3nccnc3c2)nc(Nc2ncccc2C=O)n1)C(=O)N[Dy] | HSA | 0 |
277,930,612 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCOC(CN)CN(C)C | Cl.NCC1CCOC2(CCOCC2)C1 | CCOC(CNc1nc(NCC2CCOC3(CCOCC3)C2)nc(Nc2ccc(CC(=O)N[Dy])cc2)n1)CN(C)C | HSA | 0 |
153,734,056 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Nc1nc2c(s1)CCCC2 | CCON(C)C(=O)CNc1nc(Nc2nc3c(s2)CCCC3)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | HSA | 0 |
155,851,670 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | NCCCCN1CCCC1 | CC(CNc1nc(NCCCCN2CCCC2)nc(Nc2cc(-n3cccn3)ccc2C(=O)N[Dy])n1)S(N)(=O)=O | sEH | 0 |
121,484,047 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(NCC2CC(C(N)=O)=NO2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | HSA | 0 |
68,525,485 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1cccc(-n2cncn2)c1 | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(Nc3cccc(-n4cncn4)c3)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)c(F)c1 | HSA | 0 |
248,582,129 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1O | N#Cc1ccc(N)cc1 | COC(=O)c1ccc(Nc2nc(Nc3ccc(C#N)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc1O | sEH | 0 |
205,361,283 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | N#Cc1ccc(CNc2nc(NCCc3nc4c(s3)COCC4)nc(Nc3ccc([N+](=O)[O-])cc3C(=O)N[Dy])n2)nc1 | BRD4 | 0 |
274,787,879 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COc1cc(CN)c(Br)cn1 | Nc1cccnc1Cl | COc1cc(CNc2nc(Nc3cccnc3Cl)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)c(Br)cn1 | sEH | 0 |
224,391,958 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ncc(-c3ccccc3)s2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | HSA | 0 |
101,485,877 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | COc1cnc(CN)cn1.Cl.Cl | CNC(=O)c1ccc(Nc2nc(NCc3cnc(OC)cn3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)cc1F | sEH | 0 |
278,805,942 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Nc1ccc(N2CCOCC2=O)cc1 | O=C(Cc1ccc(Nc2nc(Nc3ccc(N4CCOCC4=O)cc3)nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)n2)cc1)N[Dy] | BRD4 | 0 |
94,292,858 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Nc1cc(Cl)ccc1F | O=C1NC(=O)[C@H](CCCNc2nc(Nc3cc(Cl)ccc3F)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)N1 | sEH | 0 |
219,700,600 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | Nc1ncnc(=O)[nH]1 | N#Cc1ccccc1Nc1nc(Nc2ncnc(=O)[nH]2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | HSA | 0 |
56,679,054 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(C)(C#N)c1ccc(N)cc1 | COc1cnc(CN)cn1.Cl.Cl | COc1cnc(CNc2nc(Nc3ccc(C(C)(C)C#N)cc3)nc(N[C@@H](Cc3ccc(C)cc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
146,996,756 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1[N+](=O)[O-] | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(Nc3ccncc3[N+](=O)[O-])nc(Nc3c(Cl)cc(F)cc3C(=O)N[Dy])n2)n1C | sEH | 0 |
61,569,139 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(N[C@H](CC(=O)N[Dy])c3ccccc3C)n2)c1 | HSA | 0 |
107,939,319 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CN(c2cc(CN)ccn2)CCO1 | Cl.NCCOc1ccc(F)c(F)c1 | CC1CN(c2cc(CNc3nc(NCCOc4ccc(F)c(F)c4)nc(N[C@@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)ccn2)CCO1 | BRD4 | 0 |
161,524,720 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Cl.Cl.NCc1ccc2scnc2c1 | COc1ccccc1OCCCCNc1nc(NCc2ccc3scnc3c2)nc(Nc2cc(Br)cnc2C(=O)N[Dy])n1 | HSA | 0 |
155,151,394 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nncn1CCCN.Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1nncn1CCCNc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | HSA | 0 |
10,782,313 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc(-n2cncn2)c1 | Nc1ccc2c(c1)C(O)CCC2 | C=CC[C@H](Nc1nc(Nc2cccc(-n3cncn3)c2)nc(Nc2ccc3c(c2)C(O)CCC3)n1)C(=O)N[Dy] | HSA | 0 |
217,613,825 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(F)cc(F)c1 | Cl.NCC(F)(F)C(N)=O | NC(=O)C(F)(F)CNc1nc(NCc2cc(F)cc(F)c2)nc(Nc2cccnc2C(=O)N[Dy])n1 | sEH | 0 |
89,549,733 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCC2(COC)CCCCC2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 0 |
288,253,010 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnnn1 | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCCn4cnnn4)nc(N4C5CCCCC5C[C@@H]4C(=O)N[Dy])n3)cn2)CC1 | sEH | 0 |
12,378,447 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1ccc(N)cc1Br | NCc1sncc1Br | Cc1ccc(Nc2nc(NCc3sncc3Br)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1Br | BRD4 | 0 |
22,905,713 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)n1 | sEH | 0 |
11,254,318 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(N)ccc1Cl | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(Nc3ccc(Cl)c(C)c3)nc(N[C@@H](Cc3ccc(C(C)=O)cc3)C(=O)N[Dy])n2)cc1 | HSA | 0 |
174,992,768 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | Nc1ccc2nccnc2c1 | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCc2noc3ccc(F)cc23)nc(Nc2ccc3nccnc3c2)n1 | sEH | 0 |
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