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 |
|---|---|---|---|---|---|---|
263,436,576 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nccc(Cl)n1 | O=C(C[C@H](C/C=C/c1ccccc1)Nc1nc(Nc2nccc(Cl)n2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
236,466,741 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CC(CCN)S(C)=O | NCc1nc(-c2ccsc2)no1 | CC(CCNc1nc(NCc2nc(-c3ccsc3)no2)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1)S(C)=O | BRD4 | 1 |
138,747,664 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cc(C#N)ccc4C)nc(Nc4c(C(=O)N[Dy])ccc5ccccc45)n3)ccc2[nH]1 | HSA | 1 |
132,016,219 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | COc1nc(C)ccc1CN | COC(=O)c1cncc(Nc2nc(NCc3ccc(C)nc3OC)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | HSA | 1 |
81,709,997 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | C=C1CCC(CN)CC1.Cl | C#Cc1ccc(Nc2nc(NCC3CCC(=C)CC3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1 | sEH | 1 |
98,579,925 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1ccc2ncccc2c1 | Cn1cc(Nc2nc(Nc3ccc4ncccc4c3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,364,494 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC2(CCC2)C1O | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCC2CCCC3(CCC3)C2O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
265,234,861 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1cc2nc(Cl)nc(N)c2cc1OC | COc1cc2nc(Cl)nc(Nc3nc(NCc4ccc(O)c5ncccc45)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Br)cc4)n3)c2cc1OC | HSA | 1 |
81,915,470 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(CN)C1CCCOC1 | COCOCCCN | COCOCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(OC)C2CCCOC2)n1 | sEH | 1 |
82,450,670 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCSC1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(N[Dy])C1CCC(CNc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(NCC3(O)CCSC3)n2)CC1 | sEH | 1 |
60,453,231 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cn1cc(N)ccc1=O | NCCC(=O)NCc1ccncc1 | Cc1cccc(Nc2nc(NCCC(=O)NCc3ccncc3)nc(Nc3ccc(=O)n(C)c3)n2)c1C(=O)N[Dy] | BRD4 | 1 |
81,782,543 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCCCCC3(C)OCCO3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
187,854,421 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | HSA | 1 |
128,421,387 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1cc(C(F)F)on1 | O=C1NCc2cc(Nc3nc(NCc4cc(C(F)F)on4)nc(N[C@H](Cc4csc5ccccc45)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
82,079,276 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cc(C)nn2C(C)C)n1 | sEH | 1 |
267,334,207 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cnccc3C)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)[nH]1 | HSA | 1 |
74,967,426 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(Nc2ccc(-c3cnco3)cc2)n1 | BRD4 | 1 |
249,136,011 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(N2CCOCC2)CC1 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCC2(N3CCOCC3)CC2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)N[Dy] | BRD4 | 1 |
198,552,306 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CC(CN)c1nccs1 | COc1ccc(Nc2nc(NCC(C)c3nccs3)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
284,611,428 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1ccc2c(c1)C(O)CCC2 | COc1ccc(CNc2nc(Nc3ccc4c(c3)C(O)CCC4)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c(C)c1OC | BRD4 | 1 |
83,080,016 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCCCCOc2ccccc2OC)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
156,773,889 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cccc(N4CCCC4)c3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
250,774,123 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cl.NCc1cc(Br)no1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2cc(Br)no2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | HSA | 1 |
83,238,887 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cl.NCc1nc2ccccc2c(=O)[nH]1 | Cc1nccnc1Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,468,196 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Cl.NCc1ncon1 | O=C(CCNc1nc(NCc2ncon2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)NC1CCCC1 | sEH | 1 |
82,003,784 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Nc1nc2ccc(Cl)cc2o1 | COc1cncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4ccc(Cl)cc4o3)n2)n1 | sEH | 1 |
56,532,537 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2cnccc2c1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2ccc3cnccc3c2)nc(NC(CC(=O)N[Dy])c2ccc(C)cc2)n1 | BRD4 | 1 |
83,583,749 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Cl.NCC1CCOCC12CCCC2 | O=C1CC[C@@H](CNc2nc(NCC3CCOCC34CCCC4)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)N1 | sEH | 1 |
82,703,477 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | COc1ccc(N)nc1 | COc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc4ocnc34)n2)nc1 | sEH | 1 |
93,983,459 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | NCc1ccc(NC(=O)c2ccco2)cc1 | COc1cncc(Nc2nc(NCc3ccc(NC(=O)c4ccco4)cc3)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)c1 | sEH | 1 |
268,054,735 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1nc(Cl)c(C=O)c(Cl)n1 | CC(C)Cn1cnc2c(Nc3nc(Nc4nc(Cl)c(C=O)c(Cl)n4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4)n3)nc3ccccc3c21 | HSA | 1 |
83,107,949 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)c1ccc(N)cc1F | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(S(C)(=O)=O)c(F)c3)n2)ncc1[N+](=O)[O-] | sEH | 1 |
99,017,464 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccc3cnccc3c2)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1 | HSA | 1 |
20,485,608 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1ncccc1F | CCC(C)C(Nc1nc(NCc2ncccc2F)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 1 |
82,559,297 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(Nc3nc4c(s3)CCCC4)n2)CC1 | sEH | 1 |
175,286,575 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(Nc2ccc3cnccc3c2)nc(Nc2cn3nc(Cl)ccc3n2)n1 | HSA | 1 |
167,187,378 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Cc1nnc(CCCN)s1.Cl | Cc1nnc(CCCNc2nc(NCc3ccc[n+]([O-])c3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)s1 | BRD4 | 1 |
188,039,896 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc[nH]1 | Nc1nnn[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3ccc[nH]3)nc(Nc3nnn[nH]3)n2)cc1 | HSA | 1 |
146,887,789 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.NCC1(F)CCCCC1 | O=C(N[Dy])c1cc(F)cc(Cl)c1Nc1nc(NCC2(F)CCCCC2)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
257,134,914 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | CC(=O)SCCN.Cl | Cc1ccsc1CN | CC(=O)SCCNc1nc(NCc2sccc2C)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | BRD4 | 1 |
130,151,068 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCCn1cccnc1=O | O=C(N[Dy])[C@H]1CCC[C@@H]1Nc1nc(NCCn2cccnc2=O)nc(NCc2cncc(F)c2)n1 | HSA | 1 |
8,128,759 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | N#Cc1nc[nH]c1N | C=CCC[C@@H](Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(Nc2[nH]cnc2C#N)n1)C(=O)N[Dy] | HSA | 1 |
82,754,450 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4nc(NCc5ccc(F)cc5)ccc4[N+](=O)[O-])n3)n[nH]c2C1(C)C | sEH | 1 |
139,316,538 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Br.NCc1cccc(Br)n1 | O=C1NCc2cc(Nc3nc(NCc4cccc(Br)n4)nc(Nc4c(C(=O)N[Dy])ccc5ccccc45)n3)ccc21 | BRD4 | 1 |
236,996,940 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCC1Cc2ccccc2C1 | Nc1ccc2c(c1)CCCC2=O | O=C(CC(Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2ccc3c(c2)CCCC3=O)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 1 |
155,711,867 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2ccncc2Cl)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | sEH | 1 |
83,739,251 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.NCc1ccnc(C(N)=O)c1 | NC(=O)c1cc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc([N+](=O)[O-])cn3)n2)ccn1 | sEH | 1 |
278,081,049 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1ccc(N)cc1OC | Cc1cscc1CN | COc1ccc(Nc2nc(NCc3cscc3C)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)cc1OC | BRD4 | 1 |
110,883,126 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | NCc1ccccc1N1CCOCC1 | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3cc(Cl)c(F)c(Cl)c3)n2)C1 | BRD4 | 1 |
269,444,661 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2nc(C)cc(C)n2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 1 |
83,506,769 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Cl.NCC(F)(F)C(N)=O | N#Cc1cccc(Nc2nc(NCC(F)(F)C(N)=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)n1 | sEH | 1 |
207,656,684 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCc2cnc3n2CCOC3)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1 | sEH | 1 |
79,376,104 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cc1C(F)(F)F | Nc1nc2nc[nH]c2c(=O)[nH]1 | O=C(N[Dy])C1(Nc2nc(Nc3nc4nc[nH]c4c(=O)[nH]3)nc(Nc3ccc(O)cc3C(F)(F)F)n2)CCCCC1 | HSA | 1 |
127,610,544 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CC(CCN)CC1=O | Cc1cc(O)ccc1N | Cc1cc(O)ccc1Nc1nc(NCCC2CC(=O)N(C)C2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | BRD4 | 1 |
82,105,556 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Cl.NCC1CCCOC1 | Cc1ccc(O)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCCOC3)n2)n1 | sEH | 1 |
18,446,949 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cnc(Br)cn1 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(Nc3cnc(Br)cn3)nc(NC(CC(C)C)C(=O)N[Dy])n2)sc1C | BRD4 | 1 |
66,326,639 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc2c(c1)CCCC2=O | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3ccc4c(c3)CCCC4=O)n2)cc1 | sEH | 1 |
104,398,372 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1ccc(N)cc1Br | Cc1ccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(N[C@@H](Cc3cccnc3)C(=O)N[Dy])n2)cc1Br | HSA | 1 |
257,345,057 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COc1c(F)cc(N)cc1F | Cl.NCC1CCC2(CCC2)CO1 | COc1c(F)cc(Nc2nc(NCC3CCC4(CCC4)CO3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)cc1F | sEH | 1 |
259,636,141 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | CC(C)c1nc(N)sc1Br | Cc1cc(C)c(Nc2nc(Nc3nc(C(C)C)c(Br)s3)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)c([N+](=O)[O-])c1 | HSA | 1 |
33,213,939 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cl.Cn1cc(N)ccc1=O | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(OC)c(OC)cc3C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
72,672,842 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1cnc(Cl)cn1 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCC2CSC2)nc(Nc2cnc(Cl)cn2)n1 | sEH | 1 |
248,863,940 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCC2CCN(CC(F)F)CC2)nc(NCC2CC(=O)N(Cc3ccccc3)C2)n1)N[Dy] | sEH | 1 |
91,377,456 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | O=C1NCc2cc(Nc3nc(Nc4nc(OCc5ccccc5)c5nc[nH]c5n4)nc(N[C@@H](Cc4c(F)c(F)c(F)c(F)c4F)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
15,279,600 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | CC(C)(C#N)c1ccc(N)cc1 | Nc1nc2c(s1)COCC2 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(Nc3ccc(C(C)(C)C#N)cc3)nc(Nc3nc4c(s3)COCC4)n2)[C@H](C(=O)N[Dy])C1 | BRD4 | 1 |
83,017,388 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Nc1cccc(N2CCOCC2)c1 | COCC1(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc(N4CCOCC4)c3)n2)CCCCC1 | sEH | 1 |
87,032,583 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2nccnc2c1 | NCCOc1cccnc1 | O=C(N[Dy])[C@H](Nc1nc(NCCOc2cccnc2)nc(Nc2ccc3nccnc3c2)n1)C1CCCCC1 | BRD4 | 1 |
17,449,067 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)Nc1cccc(N)n1 | Br.Br.NCC1CCCN1c1cccnn1 | CC(=O)Nc1cccc(Nc2nc(NCC3CCCN3c3cccnn3)nc(NC(CC(C)C)C(=O)N[Dy])n2)n1 | sEH | 1 |
259,313,856 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CC(=O)SCCN.Cl | Nc1nc(F)nc2nc[nH]c12 | CC(=O)SCCNc1nc(Nc2nc(F)nc3nc[nH]c23)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 1 |
7,045,054 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cncc(F)c1 | CC1Cc2cc(CN)ccc2O1 | C=CCC(Nc1nc(NCc2cncc(F)c2)nc(NCc2ccc3c(c2)CC(C)O3)n1)C(=O)N[Dy] | HSA | 1 |
273,448,577 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ncncc4Br)nc(N[C@H](CC(=O)N[Dy])Cc4cccs4)n3)ccc2[nH]1 | sEH | 1 |
118,213,304 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | NC/C=C/Br | O=C(N[Dy])[C@@H](Cc1cc(F)cc(F)c1)Nc1nc(NC/C=C/Br)nc(NCC2CC(=O)N(Cc3ccccc3)C2)n1 | sEH | 1 |
46,780,774 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | NCc1nccs1 | Cc1c(Br)ccc(C(=O)N[Dy])c1Nc1nc(NCc2nccs2)nc(Nc2cncc(Cl)n2)n1 | HSA | 1 |
213,835,786 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Nc1cc[nH]n1 | COc1cncc(Nc2nc(Nc3cc[nH]n3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)n1 | HSA | 1 |
268,883,811 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n1)CC2 | BRD4 | 1 |
83,238,908 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Cl.Nc1cc(O)ccn1 | Cc1nccnc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(O)ccn2)n1 | sEH | 1 |
246,350,669 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | NCCC1CSC1 | CCSCCNc1nc(NCCC2CSC2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | sEH | 1 |
82,086,926 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)on1 | COCc1ccc(N)cc1 | COCc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)no3)n2)cc1 | sEH | 1 |
69,516,330 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCc1cc2c(s1)CCSC2 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NCc3cc4c(s3)CCSC4)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
14,136,768 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ncc([N+](=O)[O-])s1 | Nc1nc(=O)[nH]cc1Br | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2ncc([N+](=O)[O-])s2)nc(Nc2nc(=O)[nH]cc2Br)n1)C(=O)N[Dy] | BRD4 | 1 |
16,871,721 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cn1cc(CN)c(Br)n1 | CC1(C)CC(CN)C(C)(C)O1 | Cn1cc(CNc2nc(NCC3CC(C)(C)OC3(C)C)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c(Br)n1 | BRD4 | 1 |
81,496,323 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc(Cl)cc1F | O=C(N[Dy])C1(Nc2nc(Nc3ccc(Cl)cc3F)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)CCc2ccccc21 | BRD4 | 1 |
83,059,601 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | Cl.NCCn1cnc2sccc2c1=O | COc1ccc(Nc2nc(NCCn3cnc4sccc4c3=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Cl)c1 | sEH | 1 |
82,083,923 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncn1 | NCc1cc2c(s1)CCSC2 | Cc1cc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ncn1 | sEH | 1 |
81,973,100 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | COc1ccnc(N)n1 | COc1ccnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(OC)c(Cl)c3)n2)n1 | sEH | 1 |
83,014,973 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Cl.NC1CCC(=O)CC1 | COC1CCC(CCNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(NC3CCC(=O)CC3)n2)CC1 | sEH | 1 |
32,083,764 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | COc1cc(CN)sn1.Cl.Cl | COc1cc(Nc2nc(NCc3cc(OC)ns3)nc(NCc3cc(Br)cc4cccnc34)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 1 |
81,806,501 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | CC1Cc2cc(CN)ccc2O1 | CCN1C(=O)C[C@H](CNc2nc(NCc3ccc4c(c3)CC(C)O4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)[C@H]1c1ccncc1 | sEH | 1 |
210,464,905 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1cc(=O)[nH]c(=S)[nH]1 | COC(=O)c1cncc(Nc2nc(Nc3cc(=O)[nH]c(=S)[nH]3)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)c1 | HSA | 1 |
83,262,053 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nccn3-c3ccccc3)nc(NCC3CCN(CC(F)F)CC3)n2)CC1 | sEH | 1 |
96,951,859 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])[C@H](Cc1ccc(Cl)cc1Cl)Nc1nc(Nc2cn3nc(Cl)ccc3n2)nc(Nc2ncncc2Br)n1 | HSA | 1 |
187,397,784 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | C=C(C)COCCN.Cl | CCS(=O)CCN.Cl | C=C(C)COCCNc1nc(NCCS(=O)CC)nc(Nc2ccc(C(=O)N[Dy])cc2)n1 | BRD4 | 1 |
185,668,498 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Nc1cncc(F)c1 | Cn1cncc1CNc1nc(Nc2cncc(F)c2)nc(Nc2ccc(C(=O)N[Dy])c(F)c2)n1 | HSA | 1 |
83,334,719 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | Cn1nccc1N | Cn1nccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(NC2CCC(=O)CC2)n1 | sEH | 1 |
58,239,395 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | Cc1ccc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
41,187,053 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2c(C(=O)N[Dy])ccnc2OC)nc(Nc2cc3cccnc3c3ncccc23)n1 | sEH | 1 |
89,466,499 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)C1(CN)CCSC1 | N#Cc1cnc2c(C#N)cnn2c1N | CN(C)C1(CNc2nc(Nc3c(C#N)cnc4c(C#N)cnn34)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)CCSC1 | HSA | 1 |
50,336,850 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | Nc1cc(Cl)c(O)c(Cl)c1 | COCC1(CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)CCCCC1 | BRD4 | 1 |
273,723,171 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | COc1ccc(N)cc1OC | Cl.Cl.NCCc1nc2c(s1)COCC2 | COc1ccc(Nc2nc(NCCc3nc4c(s3)COCC4)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)cc1OC | BRD4 | 1 |
89,264,329 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3cncc(F)c3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)n1 | HSA | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.