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 |
|---|---|---|---|---|---|---|
82,336,676 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | NCCc1ccc(N2CCOCC2)c(F)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3ccc(N4CCOCC4)c(F)c3)nc(NCCc3ccno3)n2)CC1 | sEH | 1 |
82,544,297 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Cl.Cl.NCC#Cc1cccnc1 | O=C(N[Dy])C1CCC(CNc2nc(NCC#Cc3cccnc3)nc(NCc3cnn(Cc4ccccc4)c3)n2)CC1 | sEH | 1 |
283,519,896 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCc2ccc(OC)c(OC)c2C)nc(N2[C@H](C(=O)N[Dy])C[C@@H]3CCCC[C@@H]32)n1 | BRD4 | 1 |
82,570,274 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | NCc1ccc(F)nc1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(F)nc3)nc(Nc3cc(Cl)ncn3)n2)CC1 | sEH | 1 |
21,353,911 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc2n1CCOC2 | N#Cc1ccccc1N | CCCCC(Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccccc2C#N)n1)C(=O)N[Dy] | HSA | 1 |
74,282,998 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | Cl.Cl.NCc1ccc(O)c2ncccc12 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | HSA | 1 |
82,737,701 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc(-c4ccc(F)cc4)cs3)nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])n2)CC1 | sEH | 1 |
82,052,663 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | CCC1COCCN1CCN.Cl.Cl | CCC1COCCN1CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2c(C)cc(C)cc2[N+](=O)[O-])n1 | sEH | 1 |
19,199,043 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1ccc(O)cc1Cl | NCC1(Cc2ccccc2)CC1 | CC(OC(C)(C)C)C(Nc1nc(NCC2(Cc3ccccc3)CC2)nc(Nc2ccc(O)cc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
259,161,472 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1ccc2c(c1)CNCC2 | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3ccc4c(c3)CNCC4)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)c(C)o1 | HSA | 1 |
278,740,336 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(N2CCOCC2)c(F)c1 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cn1ccnc1Cn1c(CCCNc2nc(Nc3ccc(CC(=O)N[Dy])cc3)nc(Nc3ccc(N4CCOCC4)c(F)c3)n2)nc2c1CCCC2 | HSA | 1 |
116,163,631 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Cc1cccc(CCCN)n1 | Cc1cccc(CCCNc2nc(Nc3ccc4c(ccn4C)c3)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)n1 | HSA | 1 |
156,155,400 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | Cl.Cn1cc(N)ccc1=O | Cc1cc(Nc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
83,382,617 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CC4(CCC4)CO3)nc(Nc3nc4c(s3)CCCC4)n2)CC1 | sEH | 1 |
82,559,357 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | Nc1ncc([N+](=O)[O-])s1 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(Nc3ncc([N+](=O)[O-])s3)n2)CC1 | sEH | 1 |
182,451,124 | O=C(Nc1ccc(C(=O)O)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cc1nnc(N)s1 | Cc1nnc(Nc2nc(NCc3cncc(F)c3)nc(Nc3ccc(C(=O)N[Dy])c(C(=O)O)c3)n2)s1 | HSA | 1 |
82,466,588 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Nc1nc(F)nc2nc[nH]c12 | O=C(N[Dy])C1CCC(CNc2nc(NCCC(=O)N3CCN(c4ccccn4)CC3)nc(Nc3nc(F)nc4nc[nH]c34)n2)CC1 | sEH | 1 |
259,824,156 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.Cn1nnc(CN)c1C(F)F | Cc1cc(N)ccc1O | Cc1cc(Nc2nc(NCc3nnn(C)c3C(F)F)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)ccc1O | BRD4 | 1 |
128,086,906 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(N[C@H](Cc2csc3ccccc23)C(=O)N[Dy])n1 | HSA | 1 |
39,033,154 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Cc1cscc1CN | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cscc2C)nc(Nc2ccc(Cn3ccnc3)cc2)n1 | HSA | 1 |
82,419,818 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | N#Cc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)n2)n1 | sEH | 1 |
60,879,672 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc2c(c1)CNC2=O | NCc1cnc(-c2ccccc2)s1 | Cc1cccc(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(Nc3ccc4c(c3)CNC4=O)n2)c1C(=O)N[Dy] | BRD4 | 1 |
105,805,607 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cc1cc2cc(CN)ccc2[nH]1 | CCSCCNc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | sEH | 1 |
213,599,893 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | Cl.Nc1ccc(O)cc1Cl | CC(CNc1nc(Nc2ccc(O)cc2Cl)nc(Nc2cccc(I)c2C(=O)N[Dy])n1)S(N)(=O)=O | HSA | 1 |
254,739,490 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Cl.NCc1nnc2ncccn12 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCc2nnc3ncccn23)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)N[Dy] | HSA | 1 |
83,822,747 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(Nc3nc(-c4ccc(Cl)cc4)cs3)n2)CC1 | sEH | 1 |
264,906,558 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | CN1CC(CCN)CC1=O | CNC(=O)c1ccc(Nc2nc(NCCC3CC(=O)N(C)C3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cc1F | BRD4 | 1 |
284,716,488 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1F | Nc1ccc(F)c(C(F)(F)F)c1 | Cc1cc(Nc2nc(Nc3ccc(F)c(C(F)(F)F)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
187,476,840 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CC1CN(S(=O)(=O)CCN)CC(C)O1 | Cn1cc(N)cn1 | CC1CN(S(=O)(=O)CCNc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3cnn(C)c3)n2)CC(C)O1 | BRD4 | 1 |
82,155,992 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(N)s1 | NCc1ccc(C(=O)N2CCCC2)cc1 | Cc1nnc(Nc2nc(NCc3ccc(C(=O)N4CCCC4)cc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
83,029,547 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | N#Cc1ccccc1N | COc1c(F)ccc(F)c1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccccc2C#N)n1 | sEH | 1 |
185,989,771 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1ccc(Nc2nc(NCCN3CCC4(C3)OCCO4)nc(NCc3nnc4ncccn34)n2)cc1F | HSA | 1 |
274,333,113 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])nc(N[C@@H](CC(=O)N[Dy])c2ccc(F)cc2)n1 | BRD4 | 1 |
81,849,248 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | Cc1[nH][nH]c(=O)c1CCN | Cc1[nH][nH]c(=O)c1CCNc1nc(NCc2cccnc2N(C)C)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
185,078,956 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3ccc(C(=O)N[Dy])c(Cl)c3)nc(Nc3ccc4c(c3)CCCC4=O)n2)cc(=O)n(C)c1=O | HSA | 1 |
58,004,437 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COc1ccc(Cl)c(N)c1.Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cc(OC)ccc2Cl)nc(Nc2ccc(C)cc2C(=O)N[Dy])n1 | HSA | 1 |
81,777,014 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Nc1cccc(F)n1 | CC1(C)CC(CCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(F)n3)n2)C(=O)N1 | sEH | 1 |
100,884,525 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | CC1CC(CN)C(C)O1 | CC1CC(CNc2nc(NCc3cnoc3C3CC3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)C(C)O1 | BRD4 | 1 |
82,838,246 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Nc1nccnc1Cl | CC(C)(CCC#N)CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nccnc2Cl)n1 | sEH | 1 |
16,984,929 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cc2ccccc2[nH]c1=O | NCc1cccc(N2CCOCC2)c1 | CC(C)(C)OCC(Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(NCc2cc3ccccc3[nH]c2=O)n1)C(=O)N[Dy] | BRD4 | 1 |
218,889,801 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3ccnc(C(=O)N[Dy])c3)nc(Nc3cccc4cnccc34)n2)c1C | BRD4 | 1 |
52,292,384 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1noc2ccc(F)cc12 | Nc1cc2cccnc2c2ncccc12 | Cc1cc(C)c(Nc2nc(Nc3noc4ccc(F)cc34)nc(Nc3cc4cccnc4c4ncccc34)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
121,433,450 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(NCc2cncc(F)c2)n1 | sEH | 1 |
82,743,131 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccnc2)cs1 | Cl.Cl.NCCc1nc2c(s1)COCC2 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3nc4c(s3)COCC4)nc(Nc3nc(-c4cccnc4)cs3)n2)CC1 | sEH | 1 |
82,406,282 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | COc1ncc(N)cn1 | COc1ncc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cccc(F)c3C#N)n2)cn1 | sEH | 1 |
82,837,223 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(C)(CCC#N)CNc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
83,641,139 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Br)ccc1CO | Nc1ccc(Br)c(F)n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3ccc(Br)c(F)n3)nc(Nc3cc(Br)ccc3CO)n2)CC1 | sEH | 1 |
82,507,841 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCc4cc(-c5ccccc5)[nH]n4)nc(NCC4CCC(C(=O)N[Dy])CC4)n3)cc2)ccn1 | sEH | 1 |
18,294,189 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)nnc1Cl | Br.NCc1cccc(Br)n1 | CC(C)CC(Nc1nc(NCc2cccc(Br)n2)nc(Nc2cc(Cl)nnc2Cl)n1)C(=O)N[Dy] | BRD4 | 1 |
58,520,342 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | NCCN1CCC2(C1)OCCO2 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1ccc(Nc2nc(NCCN3CCC4(C3)OCCO4)nc(NCC34CC5CC(CC(C5)C3)C4)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
218,858,598 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)COC2=O | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])c1cc(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(Nc3ccc4c(c3)COC4=O)n2)ccn1 | BRD4 | 1 |
82,832,204 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | CC(C)(C)c1nnc(CNc2nc(NCc3ccc(-n4cncn4)cc3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
229,364,946 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC3CNC(=O)C3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)sc1Br | BRD4 | 1 |
83,195,660 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc([N+](=O)[O-])c(N)n1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc(C)ccc2[N+](=O)[O-])n1 | sEH | 1 |
88,646,296 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | COc1ccc(O)c(N)c1 | COc1ccc(O)c(Nc2nc(Nc3nc(-c4ccccc4C)cs3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)c1 | HSA | 1 |
236,799,814 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cc1cc(O)ccc1N | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3ccc(O)cc3C)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)s1 | HSA | 1 |
108,440,099 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCCC3CCCC3(F)F)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c1 | sEH | 1 |
159,547,954 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NC[C@@H]1CCO[C@H]1c1cn[nH]c1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NC[C@@H]2CCO[C@H]2c2cn[nH]c2)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | HSA | 1 |
174,971,941 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ccc(Cl)nc1Cl | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ccc(Cl)nc2Cl)n1 | HSA | 1 |
274,710,078 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CNC(=O)COCCN.Cl | CCn1nccc1CN | CCn1nccc1CNc1nc(NCCOCC(=O)NC)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 1 |
90,714,533 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cl.Cl.Cn1cncc1CN | COc1cncc(Nc2nc(NCc3cncn3C)nc(N[C@@H](Cc3c(F)c(F)c(F)c(F)c3F)C(=O)N[Dy])n2)n1 | sEH | 1 |
79,458,337 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(Nc3cn[nH]c3)nc(NC3(C(=O)N[Dy])CCCCC3)n2)n1 | HSA | 1 |
54,982,220 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CN1CCN(c2ccc(N)cc2F)CC1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)n1 | sEH | 1 |
257,776,317 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.NCc1csc(=O)[nH]1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@@H](Nc1nc(NCc2csc(=O)[nH]2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 1 |
187,423,038 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Cc1n[nH]c(N)c1C | Cc1n[nH]c(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3n[nH]c4c3CN(C(=O)OC(C)(C)C)C4(C)C)n2)c1C | BRD4 | 1 |
261,257,855 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cc2cccnc2c2ncccc12 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(C[C@@H](Nc1nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])nc(Nc2cc3cccnc3c3ncccc23)n1)c1cccs1)N[Dy] | sEH | 1 |
247,348,301 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.Cl.NCc1ncc[nH]1 | CC(C)(CCC#N)CNc1nc(NCc2ncc[nH]2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | sEH | 1 |
85,004,306 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4n[nH]c5c4CN(C(=O)OC(C)(C)C)C5(C)C)nc(N[C@@H](C(=O)N[Dy])C4CCCC4)n3)ccc2[nH]1 | sEH | 1 |
498,715 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Cl.NCCS(=O)(=O)Nc1ccccc1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(NCc2ccc(O)c3ncccc23)n1 | HSA | 1 |
82,632,770 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Cl.NCCC1CC1 | O=C(N[Dy])C1CCC(CNc2nc(NCCC3CC3)nc(Nc3ccc(N4CCOCC4)c(F)c3)n2)CC1 | sEH | 1 |
289,221,116 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1cn[nH]c1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2cncc(F)c2)nc(Nc2cn[nH]c2)n1 | sEH | 1 |
51,068,974 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | N#Cc1c[nH]nc1N | Cc1cc(C(=O)N[Dy])ccc1Nc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2n[nH]cc2C#N)n1 | HSA | 1 |
81,992,348 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccccc1OCCCCN | CC1CN(S(=O)(=O)CCN)CC(C)O1 | COc1ccccc1OCCCCNc1nc(NCCS(=O)(=O)N2CC(C)OC(C)C2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
36,853,637 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc(Cn2ccnc2)cc1 | CC(C)c1nc(N)sc1Br | COc1ccc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3nc(C(C)C)c(Br)s3)n2)c(C(=O)N[Dy])c1 | sEH | 1 |
126,083,571 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c[nH]c2ccccc12 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NCc2c[nH]c3ccccc23)n1 | BRD4 | 1 |
83,565,101 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | N#Cc1cnn(-c2ccccc2)c1N | N#Cc1cnn(-c2ccccc2)c1Nc1nc(NCCC2SCCS2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
209,115,896 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(N[Dy])c1c(Br)cccc1Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2cncc(F)c2)n1 | sEH | 1 |
83,581,568 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Cc1nc(Cl)ccc1N | Cc1nc(Cl)ccc1Nc1nc(NCCc2coc3ccccc23)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,140,602 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(Cl)ccc1N | Cc1cc(N)ncn1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)nc3C)n2)ncn1 | sEH | 1 |
83,205,992 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | Cc1ccccc1-n1nc(C)c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3n[nH]c4ccc([N+](=O)[O-])cc34)n2)c1C | sEH | 1 |
201,668,167 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CS(=O)(=O)c1ccc(N)cc1 | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(S(C)(=O)=O)cc2)nc(Nc2ccc(F)cc2C(=O)N[Dy])n1 | HSA | 1 |
167,453,852 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Nc1ccc(-c2ncc[nH]2)cc1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCCC3CSC3)nc(Nc3ccc(-c4ncc[nH]4)cc3)n2)c1 | sEH | 1 |
18,195,215 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | CO[C@@H]1COC[C@H]1n1cc(CN)nn1.Cl | CO[C@@H]1COC[C@H]1n1cc(CNc2nc(NCCC3CSC3)nc(NC(CC(C)C)C(=O)N[Dy])n2)nn1 | sEH | 1 |
82,891,733 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | CCS(=O)(=O)N1CC(CN)C1.Cl | CCN(CCCNc1nc(NCC2CN(S(=O)(=O)CC)C2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)S(C)(=O)=O | sEH | 1 |
269,119,326 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | N#Cc1cnn(-c2ccccc2)c1N | CC(=O)SCCNc1nc(Nc2c(C#N)cnn2-c2ccccc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 1 |
165,502,678 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(Nc3nc4cc(Br)ccn4n3)nc(Nc3cccc4cnccc34)n2)c1 | HSA | 1 |
53,991,991 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Nc1nnn[nH]1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCCN3C(=O)c4ccccc4S3(=O)=O)nc(Nc3nnn[nH]3)n2)c1C | HSA | 1 |
54,987,309 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | Cl.Cn1cc(N)ccc1=O | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2nc(-c3ccncc3)no2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
123,132,417 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)CC1=O | BRD4 | 1 |
252,679,646 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccncn4)nc(N[C@@H](CC(=O)N[Dy])Cc4cccc(F)c4)n3)ccc2[nH]1 | sEH | 1 |
82,726,628 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)cc1Cl | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])C1CCC(CNc2nc(Nc3cnc(Cl)cc3Cl)nc(Nc3n[nH]c4cc(F)ccc34)n2)CC1 | sEH | 1 |
159,532,627 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | Cl.NCc1nnc2ncccn12 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCC=Cc3cccnc3)nc(NCc3nnc4ncccn34)n2)c1 | HSA | 1 |
59,328,352 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 1 |
82,763,585 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cc1[N+](=O)[O-] | CC(CCN)S(C)=O | CC(CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(F)cc2[N+](=O)[O-])n1)S(C)=O | sEH | 1 |
82,061,003 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)nnc1N | NCC1CSCCN1Cc1ccccc1 | Cc1cc(Cl)nnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CSCCN2Cc2ccccc2)n1 | sEH | 1 |
167,365,464 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cc(O)ccn1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1ccc(Cl)c(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3cc(O)ccn3)n2)c1 | BRD4 | 1 |
91,550,192 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cc1ccnc(Cl)c1N | Cc1ccnc(Cl)c1Nc1nc(NCC(C)(C)CCC#N)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 1 |
33,640,677 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Nc1ccc2c(c1)CNC2=O | NCCS(=O)Cc1ccccc1 | COc1cc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(Nc3ccc4c(c3)CNC4=O)n2)c(C(=O)N[Dy])cc1OC | BRD4 | 1 |
83,582,570 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | Nc1ccc(OC(F)F)cc1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCc3coc4ccccc34)nc(Nc3ccc(OC(F)F)cc3)n2)CC1 | sEH | 1 |
257,762,083 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.NCc1ccc[nH]1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3ccc[nH]3)nc(N[C@H](CC(=O)N[Dy])c3ccc(Cl)cc3)n2)sc1Br | HSA | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.