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 |
|---|---|---|---|---|---|---|
122,895,845 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2cnco2)cc1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc(-c5cnco5)cc4)nc(N[C@H](Cc4ccc(Cl)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
158,625,793 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1cc(C#N)c(N)s1 | Cc1cc(C#N)c(Nc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)s1 | HSA | 1 |
82,377,671 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])C1CCC(CNc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCc3nnc(-c4ccncc4)[nH]3)n2)CC1 | sEH | 1 |
153,602,212 | O=C(Nc1c(I)c(C(=O)O)c(I)c(C(=O)O)c1I)OCC1c2ccccc2-c2ccccc21 | Nc1ncco1 | Nc1ncnc2[nH]ncc12 | O=C(O)c1c(I)c(Nc2nc(Nc3ncco3)nc(Nc3ncnc4[nH]ncc34)n2)c(I)c(C(=O)N[Dy])c1I | HSA | 1 |
209,049,540 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCc1nccs1 | O=C1NCc2cc(Nc3nc(NCc4nccs4)nc(Nc4cccc(Br)c4C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
82,208,483 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc[n+]([O-])c3)nc(Nc3ccsc3)n2)CC1 | sEH | 1 |
82,711,286 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | NCC1CCC2CC2C1 | O=C(N[Dy])C1CCC(CNc2nc(NCC3CCC4CC4C3)nc(Nc3cccnc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
82,317,218 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | CCn1nccc1CN | CCn1nccc1CNc1nc(NCCNC(=O)c2ccc(Cl)cc2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,760,405 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(Cl)cc1Cl | Nc1ccsc1.O=C(O)C(=O)O | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccsc3)nc(Nc3ncc(Cl)cc3Cl)n2)CC1 | sEH | 1 |
112,089,875 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Cc1cnc(CN)s1 | Cc1cnc(CNc2nc(Nc3ccc4cnccc4c3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)s1 | sEH | 1 |
83,127,911 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cc1c(CNc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)oc2ccc(F)cc12 | sEH | 1 |
270,392,449 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCC(C)(OC)C2CC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | HSA | 1 |
124,725,813 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | N#Cc1cnc2c(C#N)cnn2c1N | Cn1cc(Nc2nc(Nc3c(C#N)cnc4c(C#N)cnn34)nc(N[C@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
218,895,291 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ocnc12 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])c1cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3cccc4ocnc34)n2)ccn1 | BRD4 | 1 |
57,499,819 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(Br)ccn1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2cc(Br)ccn2)nc(N[C@@H](Cc2ccc(C)cc2)C(=O)N[Dy])n1 | HSA | 1 |
25,966,504 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc(F)cc1CO | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3ccc(F)cc3CO)nc(N(C)[C@@H](CC3CCCCC3)C(=O)N[Dy])n2)c1C | HSA | 1 |
88,408,632 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | NCc1ccsc1Br | CNC(=O)c1ccc(Nc2nc(NCc3ccsc3Br)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
82,892,624 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cl.NCC1(F)CCCCC1 | CCN(CCCNc1nc(NCC2(F)CCCCC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)S(C)(=O)=O | sEH | 1 |
83,176,955 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(O)cc(C)c1N | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c(C)cc(O)cc3C)n2)sn1 | sEH | 1 |
173,782,945 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)cc(=O)n(C)c1=O | HSA | 1 |
259,485,319 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | COC(=O)c1cncc(N)c1 | Cl.Cl.Cn1cncc1CN | COC(=O)c1cncc(Nc2nc(NCc3cncn3C)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)c1 | HSA | 1 |
57,526,591 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(N2CCCC2)ccn1 | CC1CCc2nc(CN)sc2C1 | Cc1ccc(C[C@H](Nc2nc(NCc3nc4c(s3)CC(C)CC4)nc(Nc3cc(N4CCCC4)ccn3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
83,076,035 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)c1F | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc(OC)c3F)n1)OC(C)C2 | sEH | 1 |
121,279,362 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | NCC1CS(=O)(=O)c2ccccc21 | Cc1cc(F)ccc1Nc1nc(NCC2CS(=O)(=O)c3ccccc32)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,616,192 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c([N+](=O)[O-])c1 | NCCC1CCOC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CCOC3)nc(Nc3ccc(F)c([N+](=O)[O-])c3)n2)CC1 | sEH | 1 |
81,817,727 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(SC)nc1N | Nc1ccc2nsnc2c1 | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3nsnc3c2)n1 | sEH | 1 |
83,295,428 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | NCC1(Cc2ccccc2)CC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3ccc[n+]([O-])c3)nc(NCC3(Cc4ccccc4)CC3)n2)CC1 | sEH | 1 |
253,633,305 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NCCCNC(=O)c1ccc(F)cc1 | O=C(C[C@@H](Cc1ccccc1Cl)Nc1nc(NCCCNC(=O)c2ccc(F)cc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
74,595,052 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cnccn1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2cnccn2)n1 | HSA | 1 |
110,936,262 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(C(F)(F)F)c1 | NCc1ccccc1CN1CCCC1=O | O=C(N[Dy])[C@H]1CC[C@@H](Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(Nc3ccc(F)c(C(F)(F)F)c3)n2)C1 | BRD4 | 1 |
114,803,068 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cnccc3C)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)[nH]1 | HSA | 1 |
187,565,472 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)cc(O)c1 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2cc(O)cc(C(=O)OC)c2)n1 | BRD4 | 1 |
19,506,579 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2[nH]ccc12 | Cn1c(N)cc(=O)n(C)c1=O | CC(OC(C)(C)C)C(Nc1nc(Nc2cccc3[nH]ccc23)nc(Nc2cc(=O)n(C)c(=O)n2C)n1)C(=O)N[Dy] | BRD4 | 1 |
83,436,044 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cc(C(F)(F)F)co1 | Nc1nc(=O)[nH]cc1Br | O=c1nc(Nc2nc(NCc3cc(C(F)(F)F)co3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c(Br)c[nH]1 | sEH | 1 |
192,697,267 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccc4[nH]c(=O)[nH]c4c3)n2)c(O)c1 | HSA | 1 |
82,128,053 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | Cl.NCc1cc(C(F)(F)F)co1 | Cc1cnc(CCNc2nc(NCc3cc(C(F)(F)F)co3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
208,206,278 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc2ccc(Cl)cc2o1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc3ccc(Cl)cc3o2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | sEH | 1 |
274,217,667 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | NCCC(=O)NC1CCCC1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@H](Nc1nc(NCCC(=O)NC2CCCC2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(F)cc1)N[Dy] | BRD4 | 1 |
82,674,812 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cn[nH]c2c1 | 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(Nc3ccc4cn[nH]c4c3)n2)CC1 | sEH | 1 |
250,363,452 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | BRD4 | 1 |
81,782,969 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cl.NCc1cnc2n1CCOC2 | CC1(CCCCNc2nc(NCc3cnc4n3CCOC4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)OCCO1 | sEH | 1 |
251,043,839 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2CCN(CC(F)F)CC2)nc(NCC(O)c2ccc(Cl)s2)n1)N[Dy] | sEH | 1 |
81,718,409 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | N#Cc1cncnc1N | C=C(Cl)CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncncc2C#N)n1 | sEH | 1 |
17,905,096 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCCN1CCNC(=O)C1 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(NCCCN3CCNC(=O)C3)nc(NC(CC(C)C)C(=O)N[Dy])n2)c(C)o1 | HSA | 1 |
139,261,885 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cl.Cl.NCc1nc2c(s1)CCC2 | O=C(N[Dy])c1ccc2ccccc2c1Nc1nc(NCc2nc3c(s2)CCC3)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
82,093,853 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | NCc1nc2c(s1)CCCC2 | Cc1cc([N+](=O)[O-])c(Nc2nc(NCc3nc4c(s3)CCCC4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1Cl | sEH | 1 |
180,418,225 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NCc3cnc4n3CCOC4)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)sc1C | HSA | 1 |
4,586,178 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COCc1ccccc1CN | CC(CCN)S(C)=O | C#CC[C@H](Nc1nc(NCCC(C)S(C)=O)nc(NCc2ccccc2COC)n1)C(=O)N[Dy] | BRD4 | 1 |
83,035,451 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | NCc1ccon1 | COc1cc(C#N)c(F)cc1Nc1nc(NCc2ccon2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,096,937 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(Cl)c(N)c1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)ccc3Cl)n2)[nH]1 | sEH | 1 |
13,240,950 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CNC(=O)c1ccc(N)cc1F | COc1ccc2nnc(CN)n2n1 | CNC(=O)c1ccc(Nc2nc(NCc3nnc4ccc(OC)nn34)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
247,819,612 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3nc(-c4ccncc4)no3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)c1 | HSA | 1 |
82,231,463 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Nc1cnccn1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(Nc3cnccn3)n2)CC1 | sEH | 1 |
89,837,387 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(NCc2cncc(F)c2)nc(N[C@@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 1 |
9,365,388 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cccc2cc[nH]c12 | Cl.Cn1cc(N)ccc1=O | C=CC[C@@H](Nc1nc(NCc2cccc3cc[nH]c23)nc(Nc2ccc(=O)n(C)c2)n1)C(=O)N[Dy] | BRD4 | 1 |
201,048,295 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cl.Cl.NCc1cncc(F)c1 | O=C(N[Dy])c1c(F)ccc(Nc2nc(NCC=C(Cl)Cl)nc(NCc3cncc(F)c3)n2)c1F | HSA | 1 |
90,094,244 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(NCCC3CSC3)nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)cc1Cl | sEH | 1 |
82,668,128 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | O=C1OCc2cc(Nc3nc(NCc4ccc(N5CCOCC5)cc4C(F)(F)F)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)ccc21 | sEH | 1 |
104,418,463 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Nc1cncc(F)c1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2cncc(F)c2)n1 | HSA | 1 |
74,742,091 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1nccs1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2nccs2)n1 | HSA | 1 |
83,199,554 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cl.NCC1CCCOC1 | Cc1cccc(OCCCNc2nc(NCC3CCCOC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1C | sEH | 1 |
82,281,596 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOC2(CCOCC2)C1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1cc(C)c(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCOC4(CCOCC4)C3)n2)c(=O)[nH]1 | sEH | 1 |
257,990,289 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCc1ncccc1F | O=C(C[C@@H](Nc1nc(NCc2ncccc2F)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 1 |
82,037,840 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.Cl.NCCn1cccnc1=O | Cc1c(Br)cncc1CNc1nc(NCCn2cccnc2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
195,291,136 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Cl.Cl.Cn1cncc1CN | COc1ccc(O)c(Nc2nc(NCc3cncn3C)nc(Nc3ccc(C(=O)N[Dy])nc3)n2)c1 | HSA | 1 |
29,200,815 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(Nc2c(C(=O)N[Dy])ccc(F)c2OC)n1 | BRD4 | 1 |
81,994,106 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | Nc1nc(Cl)c2cn[nH]c2n1 | COc1ccccc1OCCCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(Cl)c3cn[nH]c3n2)n1 | sEH | 1 |
51,073,536 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | BRD4 | 1 |
273,481,196 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC(=O)c1cccc(N)c1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CC(=O)c1cccc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@@H](CC(=O)N[Dy])c3ccc(F)cc3)n2)c1 | sEH | 1 |
123,323,515 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1CCC(CCN)CC1 | Cc1cc2cc(CN)ccc2[nH]1 | COC1CCC(CCNc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)CC1 | HSA | 1 |
281,554,657 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NCC=Cc3cccnc3)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)cnc1Br | HSA | 1 |
132,330,299 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCC1(c2ccncc2)CC1 | O=C(N[Dy])[C@H]1CC[C@H](Nc2nc(NCc3cncc(F)c3)nc(NCC3(c4ccncc4)CC3)n2)CC1 | sEH | 1 |
254,039,894 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | N#Cc1c[nH]nc1N | COC(=O)c1cncc(Nc2nc(Nc3n[nH]cc3C#N)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c1 | sEH | 1 |
20,376,464 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1OCCc2ccccc21 | Cc1cc2cc(CN)ccc2[nH]1 | CCC(C)C(Nc1nc(NCCC2OCCc3ccccc32)nc(NCc2ccc3[nH]c(C)cc3c2)n1)C(=O)N[Dy] | sEH | 1 |
257,412,029 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | COc1nc(Cl)ncc1N | Cc1cc2cc(CN)ccc2[nH]1 | COc1nc(Cl)ncc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@H](CC(=O)N[Dy])c2ccc(Cl)cc2)n1 | sEH | 1 |
192,272,413 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | Nc1cn2nc(Cl)ccc2n1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3nccn3-c3ccccc3)nc(Nc3cn4nc(Cl)ccc4n3)n2)c(O)c1 | HSA | 1 |
67,484,692 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cnccn1 | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(Nc3cnccn3)nc(N[C@@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)o1 | HSA | 1 |
31,012,927 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.Cl.NCc1cncc(F)c1 | NCc1ccccc1CN1CCCC1=O | COc1cc(C(=O)N[Dy])c(Nc2nc(NCc3cncc(F)c3)nc(NCc3ccccc3CN3CCCC3=O)n2)cn1 | HSA | 1 |
199,139,136 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 1 |
259,312,719 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CC(=O)SCCN.Cl | CS(=O)CC(O)CN.Cl | CC(=O)SCCNc1nc(NCC(O)CS(C)=O)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 1 |
228,881,235 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | NCc1nccs1 | CCC(CC)(CNc1nc(NCc2nccs2)nc(Nc2ncc(Br)cc2C(=O)N[Dy])n1)OC | BRD4 | 1 |
82,279,250 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCOC1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NCC4CCCOC4)n3)ccc2N1 | sEH | 1 |
232,565,599 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.Cl.NCC(=O)NCCN1CCOCC1 | O=C(CNc1nc(NCc2cncc(F)c2)nc(N2CCCC2C(=O)N[Dy])n1)NCCN1CCOCC1 | HSA | 1 |
18,601,267 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC1=CCN(CCN)CC1.Cl.Cl | N#Cc1ccsc1N | CC1=CCN(CCNc2nc(Nc3sccc3C#N)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n2)CC1 | HSA | 1 |
83,243,042 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4nnc(C)s4)n3)ccc2[nH]1 | sEH | 1 |
58,946,662 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1ccc(Oc2cccnc2)c(F)c1 | CCOC(=O)c1ncccc1Nc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2c(C)cccc2C(=O)N[Dy])n1 | HSA | 1 |
126,515,057 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Cl.Cl.NCc1cncc(F)c1 | CN(C)c1ncccc1CNc1nc(NCc2cncc(F)c2)nc(N[C@H](Cc2ccccc2Cl)C(=O)N[Dy])n1 | sEH | 1 |
173,276,502 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CCN)S(C)=O | Cc1nn(CCN)c(C)c1Cl | Cc1nn(CCNc2nc(NCCC(C)S(C)=O)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)c(C)c1Cl | BRD4 | 1 |
185,146,976 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1ccc(Nc2nc(Nc3cncc(F)c3)nc(Nc3ncnc4[nH]ncc34)n2)cc1Cl | sEH | 1 |
82,434,323 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1cccc(Cl)c1Cl | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | O=C(N[Dy])C1CCC(CNc2nc(NCC(O)COc3cccc(Cl)c3Cl)nc(NCC3CC(=O)N(Cc4ccccc4)C3)n2)CC1 | sEH | 1 |
152,334,947 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | C=C(Cl)CN.Cl | C=C(Cl)CNc1nc(Nc2ccc(Cn3ccnc3)cc2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | sEH | 1 |
163,599,321 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1F | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3Br)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)ccc1F | BRD4 | 1 |
192,954,341 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | NCc1nc2c(s1)CCCCC2 | CCOC(=O)c1ncccc1Nc1nc(NCc2nc3c(s2)CCCCC3)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | sEH | 1 |
218,772,801 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CC(CN)Sc1ccccc1 | CC(CNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)Sc1ccccc1 | BRD4 | 1 |
127,547,288 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1CCCC(CN)O1 | Cl.Cl.NCc1cncc(F)c1 | CC1CCCC(CNc2nc(NCc3cncc(F)c3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)O1 | sEH | 1 |
82,261,322 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])C1CCC(CNc2nc(NCC3(F)CCOC3)nc(Nc3cnc(Cl)cc3Cl)n2)CC1 | sEH | 1 |
16,016,218 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | NCCC1CSC1 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(NCCC3CSC3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)C(C)O1 | HSA | 1 |
16,129,077 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCCc1ccc(N2CCOCC2)c(F)c1 | CC(C)(C)OC(=O)N1C[C@@H](Nc2nc(NCCc3ccc(N4CCOCC4)c(F)c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)[C@H](C(=O)N[Dy])C1 | BRD4 | 1 |
203,299,492 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cn1ncc(C#N)c1N | Cn1ncc(C#N)c1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | HSA | 1 |
256,276,881 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | COc1cc2c(cc1CN)OCO2 | CC(=O)SCCN.Cl | COc1cc2c(cc1CNc1nc(NCCSC(C)=O)nc(N[C@H](CC(=O)N[Dy])c3ccc(C(F)(F)F)cc3)n1)OCO2 | BRD4 | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.