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 |
|---|---|---|---|---|---|---|
43,617,659 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(CN)CCC#N | COc1cnc(CN)cn1.Cl.Cl | COc1cnc(CNc2nc(NCC(C)(C)CCC#N)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)cn1 | sEH | 1 |
16,572,698 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1c(F)cc(N)cc1F | Cc1cc2cc(CN)ccc2[nH]1 | COc1c(F)cc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)cc1F | sEH | 1 |
217,462,355 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cccnc3C(=O)N[Dy])n2)c1 | sEH | 1 |
269,677,358 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | O=C(C[C@H](Cc1ccc(F)cc1)Nc1nc(NCC2Cc3ccccc3C2)nc(NCC23CC4CC(CC(C4)C2)C3)n1)N[Dy] | sEH | 1 |
82,859,558 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | Nc1nc2c(s1)COCC2 | CC(F)(F)CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc3c(s2)COCC3)n1 | sEH | 1 |
72,047,472 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCc3cccnc3N(C)C)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)o1 | BRD4 | 1 |
268,202,200 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnccc1N | COC(=O)c1c[nH]nc1N | COC(=O)c1cnccc1Nc1nc(Nc2n[nH]cc2C(=O)OC)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | HSA | 1 |
261,256,128 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCCOC1CCS(=O)(=O)C1 | O=C(C[C@@H](Nc1nc(NCCOC2CCS(=O)(=O)C2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1cccs1)N[Dy] | BRD4 | 1 |
293,362,577 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COc1cnc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N3Cc4ccccc4C[C@@H]3C(=O)N[Dy])n2)nc1 | sEH | 1 |
33,333,835 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3cc(OC)c(OC)cc3C(=O)N[Dy])n2)n1 | HSA | 1 |
82,490,225 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC[C@@H]1COC[C@H]1O | CC1(C)CCOC1CCN | CC1(C)CCOC1CCNc1nc(NCC[C@@H]2COC[C@H]2O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
61,698,826 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc5c(ccn5C)c4)nc(N[C@H](CC(=O)N[Dy])c4ccccc4C)n3)ccc2[nH]1 | HSA | 1 |
55,350,840 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1nnsc1CN | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2snnc2C)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
17,941,404 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | Cl.Cl.NCc1nc2c(s1)CCC2 | CC(C)CC(Nc1nc(NCc2cnsc2)nc(NCc2nc3c(s2)CCC3)n1)C(=O)N[Dy] | BRD4 | 1 |
248,475,560 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Nc1ccc(Cl)c(C(F)(F)F)c1 | CC1(F)CCN(CCNc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)C1 | sEH | 1 |
127,249,683 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | BRD4 | 1 |
69,596,217 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2c(c1)CCCC2=O | NCc1nc2ccccc2s1 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCc3nc4ccccc4s3)nc(Nc3ccc4c(c3)CCCC4=O)n2)cc1 | BRD4 | 1 |
82,767,719 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])cn1 | Cc1cnc(Cl)cc1N | Cc1cnc(Cl)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc([N+](=O)[O-])cn2)n1 | sEH | 1 |
16,128,606 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCC(F)(F)C(N)=O | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCC(F)(F)C(N)=O)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)[C@H](C(=O)N[Dy])C1 | BRD4 | 1 |
83,557,817 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | Nc1cc[nH]c(=O)n1 | O=c1nc(Nc2nc(NCCC(O)C3CCCC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc[nH]1 | sEH | 1 |
83,530,235 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Cl.NCC1CCC2(CCC2)CO1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CCC4(CCC4)CO3)nc(NCC3(CO)CCOC3)n2)CC1 | sEH | 1 |
265,202,843 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Nc1cn[nH]c1 | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2cn[nH]c2)n1)N[Dy] | sEH | 1 |
82,294,259 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCCC3CC4(CCC4)CO3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
173,156,299 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2cnc(Cl)cc2Cl)nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])n1 | HSA | 1 |
183,298,401 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CC(CN)Sc1ccccc1 | COc1ccc(Nc2nc(NCC(C)Sc3ccccc3)nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)n2)cc1OC | BRD4 | 1 |
217,685,861 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3cccnc3C(=O)N[Dy])nc(Nc3cc4cccnc4c4ncccc34)n2)n[nH]1 | sEH | 1 |
34,759,077 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cccc2[nH]ccc12 | Cl.Cn1cc(N)ccc1=O | COc1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cccc4[nH]ccc34)n2)c1 | BRD4 | 1 |
208,016,710 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | Cl.Cl.NCC#Cc1cccnc1 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCC#Cc4cccnc4)nc(Nc4cn[nH]c4)n3)c2O)c1 | HSA | 1 |
18,195,446 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | Cc1cc(C)nc(N)n1 | Cc1cc(C)nc(Nc2nc(NCCC3CSC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)n1 | sEH | 1 |
82,750,553 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1ccc(N2CCOCC2)c(F)c1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(Nc3nc(Cl)ccc3Cl)n2)CC1 | sEH | 1 |
82,414,637 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(C#N)cc3[N+](=O)[O-])n2)n[nH]1 | sEH | 1 |
151,983,520 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCC3(F)CCCCC3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)[nH]1 | HSA | 1 |
83,515,844 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Nc1ncc(Cl)cc1Cl | N#Cc1ncc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncc(Cl)cc3Cl)n2)cc1C(F)(F)F | sEH | 1 |
115,570,881 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | Cn1ncc2cc(N)ccc21 | CCC(CNc1nc(Nc2ccc3c(cnn3C)c2)nc(N[C@H](CC2CCCC2)C(=O)N[Dy])n1)Oc1ccccc1C | BRD4 | 1 |
72,530,024 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 1 |
52,322,887 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | HSA | 1 |
275,896,769 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | COc1ccc(Cl)c(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N3CCC[C@@H]3CC(=O)N[Dy])n2)c1 | sEH | 1 |
191,537,063 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1ccc(O)c2ncccc12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(F)c1 | sEH | 1 |
3,325,328 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COC(=O)c1ccc(N)cc1O | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCC(C)S(=O)(=O)N2CCN(c3ccccc3)CC2)nc(Nc2ccc(C(=O)OC)c(O)c2)n1 | sEH | 1 |
17,886,895 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.Cn1cncc1CN | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NCc3cncn3C)nc(NC(CC(C)C)C(=O)N[Dy])n2)sc1C | HSA | 1 |
245,732,561 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1)N[Dy] | sEH | 1 |
82,471,037 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | Cn1cc(CN)cn1 | Cn1cc(CNc2nc(NCCC3CCOC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
62,817,259 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | N#Cc1ccnc(N)c1 | N#Cc1ccsc1N | Cn1cc(C[C@@H](Nc2nc(Nc3cc(C#N)ccn3)nc(Nc3sccc3C#N)n2)C(=O)N[Dy])c2ccccc21 | HSA | 1 |
74,254,833 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCc1ccc(C(=O)N2CCCC2)cc1 | CNC(=O)c1ccc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
249,274,698 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cncnc1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(Nc2cncnc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
198,937,180 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)c1 | HSA | 1 |
191,806,757 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | NCC1CCCCC(F)(F)C1 | CC(CNc1nc(NCC2CCCCC(F)(F)C2)nc(Nc2ccc(C(=O)N[Dy])cc2O)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 1 |
280,990,678 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cccc5ocnc45)nc(N4CCC[C@H]4C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
82,565,945 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(Cl)cnc2Cl)n1 | sEH | 1 |
82,325,966 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOC1CCS(=O)(=O)C1 | Nc1n[nH]c2cc(Cl)ccc12 | O=C(N[Dy])C1CCC(CNc2nc(NCCOC3CCS(=O)(=O)C3)nc(Nc3n[nH]c4cc(Cl)ccc34)n2)CC1 | sEH | 1 |
290,679,027 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCCCCN1CCCC1 | O=C(N[Dy])[C@H]1CCN1c1nc(NCCCCN2CCCC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
92,047,453 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | N#Cc1c[nH]nc1N | N#Cc1ccc(CNc2nc(Nc3n[nH]cc3C#N)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)nc1 | HSA | 1 |
45,397,408 | C[C@@]1(C(=O)O)CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC4(C5CC5)CCCO4)nc(N4CCC[C@@]4(C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
221,661,719 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(NCc4ccc(O)c5ncccc45)nc(Nc4cnccc4C(=O)N[Dy])n3)sc2c1 | sEH | 1 |
214,036,876 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(NC[C@@H]2C[C@@H]3O[C@H]2[C@H]2C[C@H]23)n1 | HSA | 1 |
106,855,631 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CN)Oc1ccccc1C.Cl | COC(=O)c1cncc(N)c1 | CCC(CNc1nc(Nc2cncc(C(=O)OC)c2)nc(N[C@@H](Cc2ccsc2)C(=O)N[Dy])n1)Oc1ccccc1C | sEH | 1 |
71,978,997 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | Br.NCc1cccc(Br)n1 | CC1(C)OB(c2ccc(Nc3nc(NCc4cccc(Br)n4)nc(NC(CC4CCCCC4)C(=O)N[Dy])n3)cc2)OC1(C)C | BRD4 | 1 |
82,429,787 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | COCCNC(=O)CN.Cl | COCCNC(=O)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NC2=NC(=O)CS2)n1 | sEH | 1 |
81,768,440 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | NCc1ccsc1 | CC(CNc1nc(NCc2ccsc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)S(N)(=O)=O | sEH | 1 |
182,935,936 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cl.NCc1nnc2ncccn12 | O=C(O)c1cc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3cccc4cnccc34)n2)ccc1C(=O)N[Dy] | HSA | 1 |
82,608,623 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CC(C)(C)NS(=O)(=O)c1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cn4ccnc4)cc3)n2)c1 | sEH | 1 |
62,953,449 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | NCc1ccc(F)nc1 | Cn1cc(C[C@@H](Nc2nc(NCc3ccc(F)nc3)nc(Nc3cc(Cl)c(O)c(Cl)c3)n2)C(=O)N[Dy])c2ccccc21 | BRD4 | 1 |
82,813,952 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | C=CCSCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)n1 | sEH | 1 |
17,618,466 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1ccc(N)cc1OC | Nc1cc(F)c(F)cc1Br | COC(=O)c1ccc(Nc2nc(Nc3cc(F)c(F)cc3Br)nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
16,535,603 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cncc(N)c1 | NCC1CS(=O)(=O)c2ccccc21 | COC(=O)c1cncc(Nc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | sEH | 1 |
179,124,318 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Cl.Cn1cc(N)ccc1=O | Cc1sc(C)c(CNc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)c1Br | BRD4 | 1 |
182,136,299 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | COC(=O)c1cncc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)c1 | sEH | 1 |
94,293,824 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCN4C(=O)SC(=Cc5cccs5)C4=O)nc(N[C@@H](Cc4ccc(C(F)(F)F)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
112,741,626 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1cn2nc(Cl)ccc2n1 | Cn1cc(Nc2nc(Nc3cn4nc(Cl)ccc4n3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)ccc1=O | BRD4 | 1 |
143,801,611 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | Nc1nncs1 | N#Cc1cccnc1N | N#Cc1cccnc1Nc1nc(Nc2nncs2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | HSA | 1 |
148,003,264 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NCc2cn3cccc(F)c3n2)nc(Nc2ccc(N3CCOCC3)cc2)n1 | HSA | 1 |
111,886,403 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCC1CSCCN1Cc1ccccc1 | O=C(N[Dy])[C@@H](Nc1nc(NCCC2CSC2)nc(NCC2CSCCN2Cc2ccccc2)n1)C1CC1 | sEH | 1 |
122,216,597 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | NCC1(C2CC2)CCCO1 | COC(=O)c1scnc1Nc1nc(NCC2(C3CC3)CCCO2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 1 |
105,695,382 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | Nc1nccc(-c2cccnc2)n1 | CC(=O)SCCNc1nc(Nc2nccc(-c3cccnc3)n2)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | BRD4 | 1 |
72,757,470 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2cc(Cl)c(F)c(Cl)c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
285,008,629 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc(-c2cnco2)cc1 | O=C(N[Dy])[C@@H]1Cc2ccc(O)cc2CN1c1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc(-c3cnco3)cc2)n1 | HSA | 1 |
272,708,263 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ncc(C#N)cc2C)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | HSA | 1 |
211,905,706 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NCc1ccncc1 | Nc1cn[nH]c1 | O=C(CNc1nc(Nc2cn[nH]c2)nc(Nc2cccc(Cl)c2C(=O)N[Dy])n1)NCc1ccncc1 | HSA | 1 |
16,813,564 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCC=Cc1cccnc1 | NCC1(CO)CC2C=CC1C2 | CC(C)(C)OCC(Nc1nc(NCC=Cc2cccnc2)nc(NCC2(CO)CC3C=CC2C3)n1)C(=O)N[Dy] | HSA | 1 |
140,324,640 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2c(C(=O)O)cccc2C(=O)N[Dy])n1 | BRD4 | 1 |
82,583,120 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | sEH | 1 |
129,025,333 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cncnc1 | O=C(N[Dy])[C@@H]1C=C[C@H](Nc2nc(NCC=Cc3cccnc3)nc(Nc3cncnc3)n2)C1 | HSA | 1 |
81,761,135 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)OC(C)(C)C.Cl | CN(Cc1ccco1)Cc1ccccc1CN | CC(CNc1nc(NCc2ccccc2CN(C)Cc2ccco2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)OC(C)(C)C | sEH | 1 |
82,891,715 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | CCOCCCN | CCOCCCNc1nc(NCCCN(CC)S(C)(=O)=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
184,536,811 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(Cl)c1N | Nc1nc(Br)cn2ccnc12 | Cc1ccnc(Cl)c1Nc1nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)nc(Nc2nc(Br)cn3ccnc23)n1 | HSA | 1 |
200,579,627 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)nc(Nc2ccc(F)c(C(=O)N[Dy])c2F)n1 | sEH | 1 |
152,247,279 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(N2CCOCC2)c1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3cccc(N4CCOCC4)c3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
187,845,027 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2sc(C)c(C)c2C#N)n1 | BRD4 | 1 |
255,119,061 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | COC(=O)c1ccc(N)cc1C | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2ccc(C(=O)OC)c(C)c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Br)cc2)n1 | BRD4 | 1 |
27,114,958 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2cnccc2c1 | Cc1cc(CN)c(C)o1 | COC(=O)CC(Nc1nc(NCc2cc(C)oc2C)nc(Nc2ccc3cnccc3c2)n1)C(=O)N[Dy] | HSA | 1 |
64,473,820 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC(=O)c1cncc(N)c1 | N#Cc1c[nH]nc1N | COC(=O)c1cncc(Nc2nc(Nc3n[nH]cc3C#N)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
167,589,102 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)nc1Cl | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3ccc(Cl)nc3Cl)n2)c1 | BRD4 | 1 |
197,422,664 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Cl.Cl.NCc1cncc(F)c1 | COCc1ccc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(Cl)c(C(=O)N[Dy])c3)n2)cc1 | sEH | 1 |
89,389,598 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | NCCC1CSC1 | CC(CNc1nc(NCCC2CSC2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1)S(N)(=O)=O | sEH | 1 |
18,770,097 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cc(N)ccn1 | CN1CC(CN)CC1=O | COc1cc(Nc2nc(NCC3CC(=O)N(C)C3)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)ccn1 | BRD4 | 1 |
157,386,059 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])n2)c1 | sEH | 1 |
83,798,366 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C1SC(=Cc2cccs2)C(=O)N1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cccnc2[N+](=O)[O-])n1 | sEH | 1 |
168,308,187 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | NCc1ccc(NC(=O)c2ccco2)cc1 | Cn1cc(CNc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)c(Br)n1 | BRD4 | 1 |
96,365,956 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1ncnc(=O)[nH]1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2ncnc(=O)[nH]2)n1 | HSA | 1 |
284,716,038 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cc1cc(Nc2nc(NCCCc3nc4c(n3Cc3nccn3C)CCCC4)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
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