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 |
|---|---|---|---|---|---|---|
179,902,441 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | Cl.NCC1OCCc2ccsc21 | CN(C)c1nc(Cl)c(CNc2nc(NCC3OCCc4ccsc43)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)s1 | HSA | 0 |
96,253,948 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Nc1ncnc2c1ncn2C1CCCCO1 | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(Nc2ncnc3c2ncn3C2CCCCO2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | HSA | 0 |
154,928,582 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COCc1ccc(N)cc1 | Cn1ccc(S(=O)(=O)NCCN)c1 | COCc1ccc(Nc2nc(NCCNS(=O)(=O)c3ccn(C)c3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)cc1 | sEH | 0 |
248,093,005 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(NCCc2ccncc2F)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1)N[Dy] | HSA | 0 |
73,755,754 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCCC(=O)NC3CCCC3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)CC1 | HSA | 0 |
193,194,647 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | Nc1c(O)ncnc1O | Cc1cc(F)ccc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)nc(Nc2c(O)ncnc2O)n1 | sEH | 0 |
279,721,786 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | CS(=O)(=O)CC1(CNc2nc(NCc3ccccc3CS(=O)(=O)N3CCOCC3)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)CCOCC1 | HSA | 0 |
288,850,234 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | COc1cc(C#N)c(F)cc1N | COc1cc(C#N)c(F)cc1Nc1nc(NCc2sc(N(C)C)nc2Cl)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
129,169,806 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(N)=O | Nc1cc(=O)[nH]c(=S)[nH]1 | NC(=O)NCCNc1nc(Nc2cc(=O)[nH]c(=S)[nH]2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | BRD4 | 0 |
89,643,842 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1cccc(N)c1 | N#Cc1cnc2c(C#N)cnn2c1N | CS(=O)(=O)c1cccc(Nc2nc(Nc3c(C#N)cnc4c(C#N)cnn34)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)c1 | sEH | 0 |
220,966,863 | O=C(Nc1cncc(C(=O)O)n1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc(CC4COC(=O)N4)cc3)nc(Nc3cncc(C(=O)N[Dy])n3)n2)sc1C | BRD4 | 0 |
132,487,150 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(N[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | HSA | 0 |
240,912,516 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NCC(=O)N(C)CC(F)(F)F)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)ncc1[N+](=O)[O-] | BRD4 | 0 |
240,724,594 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | O=C(CNc1nc(Nc2nc(Cl)ccc2Cl)nc(Nc2n[nH]c3c(Cl)cc([N+](=O)[O-])cc23)n1)N[Dy] | HSA | 0 |
197,170,965 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | NCc1cnc(-c2ccccc2)o1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(NCc2cnc(-c3ccccc3)o2)nc(Nc2ncc([N+](=O)[O-])s2)n1 | BRD4 | 0 |
101,156,190 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | Cl.NCc1ccnc(C(N)=O)c1 | NC(=O)c1cc(CNc2nc(Nc3ccc(N4CCOCC4)cc3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
189,013,993 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cl.NCc1nc2cc(F)ccc2o1 | Cn1nnc(CNc2nc(NCc3nc4cc(F)ccc4o3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)c1C(F)F | HSA | 0 |
285,054,700 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | NC/C=C/Br | N#Cc1cc(F)ccc1Nc1nc(NC/C=C/Br)nc(N2Cc3cc(O)ccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 0 |
67,940,962 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1ccc(N)c(CO)c1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Cc1ccc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)c(CO)c1 | HSA | 0 |
63,885,832 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cn1nccc1CN | Nc1cccc(N2CCOCC2)c1 | Cn1nccc1CNc1nc(Nc2cccc(N3CCOCC3)c2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 0 |
131,040,662 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | NCC1CCCCC(F)(F)C1 | CS(=O)(=O)NC1CCCC1CNc1nc(NCC2CCCCC(F)(F)C2)nc(N[C@H]2CC[C@@H](C(=O)N[Dy])C2)n1 | sEH | 0 |
240,829,007 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cc1cc(F)ccc1N | Cc1cc(F)ccc1Nc1nc(NCC(C)S(N)(=O)=O)nc(N2CCC[C@@H]2COCC(=O)N[Dy])n1 | sEH | 0 |
64,648,064 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cc1cc(N)ccn1 | Nc1cc(=O)[nH]c(=O)[nH]1 | Cc1cc(Nc2nc(Nc3cc(=O)[nH]c(=O)[nH]3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccn1 | sEH | 0 |
61,338,789 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | C[Si](C)(C)C#Cc1ccc(N)cn1 | Cl.NCc1nc2cc(F)ccc2o1 | Cc1ccccc1[C@@H](CC(=O)N[Dy])Nc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2ccc(C#C[Si](C)(C)C)nc2)n1 | BRD4 | 0 |
165,207,893 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cl.NCc1nc2ccccc2c(=O)[nH]1 | N#Cc1c(F)cccc1Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1 | sEH | 0 |
168,675,903 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | NCC1(C2CC2)CCCO1 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(NCC3(C4CC4)CCCO3)nc(Nc3ccc(Cl)cn3)n2)c1 | BRD4 | 0 |
193,798,233 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | CC1CCc2nc(CN)sc2C1 | CC1CCc2nc(CNc3nc(Nc4ccc5c(c4)CNCC5)nc(Nc4ccc(C(=O)N[Dy])cc4OC(F)(F)F)n3)sc2C1 | BRD4 | 0 |
202,177,119 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cc1cnc(N)cn1 | Cc1cnc(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
70,010,933 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1cccc(N)n1 | Cc1cccc2sc(N)nc12 | COc1cccc(Nc2nc(Nc3nc4c(C)cccc4s3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)n1 | sEH | 0 |
272,787,063 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cl.NCC1Cc2ccccc2NC1=O | Cc1cnc(CCNc2nc(NCC3Cc4ccccc4NC3=O)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)s1 | BRD4 | 0 |
81,363,084 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(N[Dy])C1(Nc2nc(NCC3(O)CCSC3)nc(Nc3cccc4c(=O)[nH][nH]c(=O)c34)n2)CCc2ccccc21 | BRD4 | 0 |
151,909,552 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | Cl.NCc1cscc1C(F)(F)F | O=C(N[Dy])c1cccc(F)c1Nc1nc(NCCN2CCS(=O)CC2)nc(NCc2cscc2C(F)(F)F)n1 | HSA | 0 |
60,943,156 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1cnc(Cl)nc1 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(Nc3cnc(Cl)nc3)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)cnc1Br | HSA | 0 |
114,477,718 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CCC(C)(O)CCN | Nc1nc2ccc(Cl)cc2s1 | CCC(C)(O)CCNc1nc(Nc2nc3ccc(Cl)cc3s2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1 | HSA | 0 |
223,960,165 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOC1CCS(=O)(=O)C1 | Cl.NCC(F)(F)C(N)=O | NC(=O)C(F)(F)CNc1nc(NCCOC2CCS(=O)(=O)C2)nc(Nc2nc(C(F)(F)F)c(C(=O)N[Dy])s2)n1 | HSA | 0 |
12,097,390 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1ncccc1N | CS(=O)(=O)NC(=O)CCN.Cl | CCOC(=O)c1ncccc1Nc1nc(NCCC(=O)NS(C)(=O)=O)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
188,731,060 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | COc1ccccc1-c1nnc(N)s1 | COc1cc(Nc2nc(Nc3nnc(-c4ccccc4OC)s3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)ccn1 | HSA | 0 |
258,971,795 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | NCCC1SCCS1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCCC3SCCS3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)cc1 | sEH | 0 |
265,528,552 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | C=CCOCCN | C=CCOCCNc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 0 |
55,300,212 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Nc1ccc2c(c1)OCO2 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cccnc2)nc(Nc2ccc3c(c2)OCO3)n1 | BRD4 | 0 |
175,294,802 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | CNC(=O)c1ccc(N)cc1F | CNC(=O)c1ccc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)cc1F | sEH | 0 |
272,566,061 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | NCC1(Cc2ccccc2)CC1 | COC(=O)c1nccnc1Nc1nc(NCC2(Cc3ccccc3)CC2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | sEH | 0 |
80,287,000 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCCCC(F)(F)C1 | NCC1CCCCC(F)(F)C1 | O=C(N[Dy])C1(Nc2nc(NCC3CCCCC(F)(F)C3)nc(NCC3CCCCC(F)(F)C3)n2)CCOCC1 | HSA | 0 |
40,568,848 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)cc1C#N.Cl | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | COc1ccc(CNc2nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)cc1C#N | HSA | 0 |
46,942,030 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | CCC1COCCN1CCNc1nc(Nc2nc3cc([N+](=O)[O-])ccc3[nH]2)nc(Nc2cc(C(=O)N[Dy])c(Br)cc2C)n1 | HSA | 0 |
30,643,777 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | NCCC(O)C1CCCC1 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCC(O)C3CCCC3)nc(NCc3sc(N(C)C)nc3Cl)n2)cn1 | HSA | 0 |
21,016,731 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)CCCCN | Nc1nc(Br)cn2ccnc12 | CCCCC(Nc1nc(NCCCCS(C)=O)nc(Nc2nc(Br)cn3ccnc23)n1)C(=O)N[Dy] | BRD4 | 0 |
82,982,832 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cl.NCCNC(=O)c1ccn[nH]1 | COC(=O)c1ccc(Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cc1OC | BRD4 | 0 |
255,342,684 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1ccccc1-c1csc(N)n1 | Cl.Cl.NCc1cn[nH]c1 | Cc1ccccc1-c1csc(Nc2nc(NCc3cn[nH]c3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Br)cc3)n2)n1 | BRD4 | 0 |
289,134,874 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(Cl)cc1N | Nc1nc2nc[nH]c2c(=O)[nH]1 | Cc1cnc(Cl)cc1Nc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | HSA | 0 |
26,061,072 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1cccnc1[N+](=O)[O-] | Nc1ccc(F)c(C(F)(F)F)c1 | CN(c1nc(Nc2ccc(F)c(C(F)(F)F)c2)nc(Nc2cccnc2[N+](=O)[O-])n1)[C@@H](CC1CCCCC1)C(=O)N[Dy] | BRD4 | 0 |
62,692,920 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.NCCCCF | Cl.NCC1CC12CCOCC2 | Cn1cc(C[C@@H](Nc2nc(NCCCCF)nc(NCC3CC34CCOCC4)n2)C(=O)N[Dy])c2ccccc21 | BRD4 | 0 |
69,926,152 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COC(=O)c1nc(Cl)c(Cl)nc1N | NCc1ccnc(-n2cncn2)c1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(C#N)c2)n1 | HSA | 0 |
64,467,803 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COC(=O)c1ccc(N)cc1OC | Nc1ccc2nsnc2c1 | COC(=O)c1ccc(Nc2nc(Nc3ccc4nsnc4c3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)cc1OC | sEH | 0 |
173,323,280 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cl.NCc1noc2ccc(F)cc12 | CCN(CCCNc1nc(NCc2noc3ccc(F)cc23)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1)S(C)(=O)=O | sEH | 0 |
52,980,097 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(C2(CN)CCCO2)cn1 | Cc1ccc(C)c(CN)n1 | Cc1ccc(C)c(CNc2nc(NCC3(c4cnn(C)c4)CCCO3)nc(Nc3c(C)cc(Cl)cc3C(=O)N[Dy])n2)n1 | HSA | 0 |
202,284,456 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | Nc1ncc([N+](=O)[O-])s1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCC(O)COc2ccccc2Br)nc(Nc2ncc([N+](=O)[O-])s2)n1 | BRD4 | 0 |
10,947,453 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(CN)OC(C)(C)C.Cl | Nc1cncnc1 | CC(=O)c1ccc(C[C@H](Nc2nc(NCC(C)OC(C)(C)C)nc(Nc3cncnc3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
96,160,708 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | COc1ccc(OC)c(N)c1 | COc1cnc(Nc2nc(Nc3cc(OC)ccc3OC)nc(N[C@@H](Cc3ccc(Cl)cc3Cl)C(=O)N[Dy])n2)nc1 | HSA | 0 |
175,814,774 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cc1c(N)cccc1F | Cc1ccccc1-n1nc(C)c(CNc2nc(Nc3cc(F)ccc3C(=O)N[Dy])nc(Nc3cccc(F)c3C)n2)c1C | sEH | 0 |
166,521,523 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4ccc(N5CCCC5=O)cc4)nc(Nc4cc(C(=O)N[Dy])ccc4C(F)(F)F)n3)n2)cc1 | HSA | 0 |
187,051,038 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | NCC12CCCC(CO1)C2 | Cl.NCc1cc(F)c(Cl)cc1F | O=C(N[Dy])c1ccc(Nc2nc(NCc3cc(F)c(Cl)cc3F)nc(NCC34CCCC(CO3)C4)n2)cc1[N+](=O)[O-] | BRD4 | 0 |
148,148,564 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1F | NCc1cn2cc(Cl)ccc2n1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NCc2cn3cc(Cl)ccc3n2)nc(Nc2ncccc2F)n1 | sEH | 0 |
27,465,303 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1c(F)cc(N)cc1F | CC(CN)c1nccs1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCC(C)c3nccs3)nc(Nc3cc(F)c(OC)c(F)c3)n2)c1 | BRD4 | 0 |
230,250,506 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Cc1cccc(N)c1Cl | Cc1cc(Nc2nc(Nc3cccc(C)c3Cl)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)ncc1Cl | sEH | 0 |
54,635,425 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Cc1cnc(Cl)nc1N | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)nc(Nc2nc(Cl)ncc2C)n1 | HSA | 0 |
10,619,101 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccc2c1OCO2 | CN(C)C(=O)C1CCC(CN)O1.Cl | C=CC[C@H](Nc1nc(NCc2cccc3c2OCO3)nc(NCC2CCC(C(=O)N(C)C)O2)n1)C(=O)N[Dy] | HSA | 0 |
48,567,955 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCCn1cnnn1 | Cl.NCC1CCCC2(CCC2)C1O | Cc1cc(Br)c(Nc2nc(NCCn3cnnn3)nc(NCC3CCCC4(CCC4)C3O)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
137,549,112 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | NCC(c1cccs1)N1CCOCC1 | COc1cccc(F)c1CNc1nc(NCC(c2cccs2)N2CCOCC2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | BRD4 | 0 |
243,724,371 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(NCCN3CCC4(C3)OCCO4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)C(C)(C)O1 | BRD4 | 0 |
277,989,433 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COC(=O)c1cc(N)cc(O)c1 | Cl.NCCOC1CCS(=O)(=O)C1 | COC(=O)c1cc(O)cc(Nc2nc(NCCOC3CCS(=O)(=O)C3)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)c1 | HSA | 0 |
78,114,150 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | NCC1CCCn2ccnc21 | O=C(CCNc1nc(NCC2CCCn3ccnc32)nc(NC2(C(=O)N[Dy])CCCC2)n1)N1CCN(c2ccccn2)CC1 | BRD4 | 0 |
128,979,234 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cn1cc(N)cn1 | Cc1cnc(Nc2nc(Nc3cnn(C)c3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)cn1 | BRD4 | 0 |
15,461,712 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | COC(CN)C1CCOC1 | Nc1nc2ccccc2o1 | COC(CNc1nc(Nc2nc3ccccc3o2)nc(N[C@@H]2CN(C(=O)OC(C)(C)C)C[C@H]2C(=O)N[Dy])n1)C1CCOC1 | BRD4 | 0 |
245,468,507 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Nc1nccc(Cl)n1 | Cc1cc(C#N)c(Nc2nc(Nc3nccc(Cl)n3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)s1 | sEH | 0 |
153,460,614 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4ccc(OC(F)F)cc4)nc(Nc4c(I)c(C(=O)O)c(I)c(C(=O)N[Dy])c4I)n3)n2n1 | BRD4 | 0 |
175,039,438 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NC3=NC(=O)CS3)nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n2)c1 | HSA | 0 |
281,106,996 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | Nc1cc[nH]c(=O)n1 | CC(=O)c1ccc(Nc2nc(Nc3cc[nH]c(=O)n3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)c(F)c1 | BRD4 | 0 |
239,841,969 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CSSCCN.Cl | CSSCCNc1nc(NCC(=O)N[Dy])nc(NC[C@@H]2OCCN(C)[C@H]2c2cnn(C)c2)n1 | BRD4 | 0 |
279,716,463 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | Cl.Cl.NCc1ncccc1F | O=C(N[Dy])[C@@H]1CCCCN1c1nc(NCc2cccc(C(F)(F)F)n2)nc(NCc2ncccc2F)n1 | BRD4 | 0 |
18,840,699 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSCc1nnc(CN)[nH]1.Cl | COC(=O)c1cnccc1N | COC(=O)c1cnccc1Nc1nc(NCc2nnc(CSC)[nH]2)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 0 |
4,588,205 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | Cc1cc(CN)c(C)s1 | C#CC[C@H](Nc1nc(NCc2cn([C@@H]3COC[C@H]3OC)nn2)nc(NCc2cc(C)sc2C)n1)C(=O)N[Dy] | sEH | 0 |
248,206,118 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Nc1ccc2nsnc2c1 | O=C(C[C@@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2ccc3nsnc3c2)nc(Nc2ccc(Cl)cn2)n1)N[Dy] | sEH | 0 |
101,772,350 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | NCc1ccsc1 | Cc1sc(Nc2nc(NCc3ccsc3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)c(C#N)c1C | sEH | 0 |
523,694 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Cc1ccc(CN)c(Cl)n1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccc(C)nc2Cl)nc(NCc2nccn2-c2ccccc2)n1 | sEH | 0 |
229,365,975 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | NC[C@@H]1CCC(=O)N1 | O=C1CC(CNc2nc(NC[C@@H]3CCC(=O)N3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)CN1 | BRD4 | 0 |
51,885,325 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Nc1ccc2cccnc2c1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | Cc1cc(C)c(Nc2nc(Nc3ccc4cccnc4c3)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
64,531,446 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1cc(N)ccn1 | NCCc1ncc(Br)s1 | COc1cc(Nc2nc(NCCc3ncc(Br)s3)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
190,378,432 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cl.Cl.NCc1ccc2ccccc2n1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(NCc3ccc4ccccc4n3)n2)c(Cl)c1 | HSA | 0 |
164,905,339 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3nc(C)ccc3O)nc(Nc3cc(C(=O)N[Dy])ccc3C(=O)O)n2)c1 | HSA | 0 |
201,744,305 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | CC1(C)CC(CN)C(C)(C)O1 | COC(=O)c1ccnc(Nc2nc(NCC3CC(C)(C)OC3(C)C)nc(Nc3ccc(F)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
291,181,391 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | Cc1cc(N)cc(F)c1 | COc1cnc(Nc2nc(Nc3cc(C)cc(F)c3)nc(N3CCOC[C@@H]3C(=O)N[Dy])n2)cn1 | sEH | 0 |
210,696,218 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cnc(C)cn3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)[nH]1 | sEH | 0 |
103,748,362 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Nc1cc(F)ccn1 | COc1cc(Nc2nc(Nc3cc(F)ccn3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)ccn1 | HSA | 0 |
147,507,823 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Cn1cc(CN)cn1 | Cc1nc(Cl)ccc1Nc1nc(NCc2cnn(C)c2)nc(Nc2c(Cl)cccc2C(=O)N[Dy])n1 | HSA | 0 |
73,715,656 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cl.Cl.N=C(N)CCCN | N#Cc1ncc(Nc2nc(NC(=N)CCCN)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
158,978,202 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(Cl)c1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4ccnc(Cl)c4)nc(Nc4cc(Br)c(F)cc4C(=O)N[Dy])n3)sc2c1 | BRD4 | 0 |
219,287,824 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | Cl.NCCNC(N)=O | COc1ncc(Nc2nc(NCCNC(N)=O)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
272,028,313 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(NCC3CC4(CC4)CO3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)sc2c1CCCC2 | HSA | 0 |
189,152,240 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | CCn1cc(N)c(C)n1 | CCn1cc(Nc2nc(NCc3nnc4c(=O)[nH]ccn34)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)c(C)n1 | sEH | 0 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.