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 |
|---|---|---|---|---|---|---|
272,148,794 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(C[C@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCC2(O)C3C4CC5C6C4CC3C6C52)nc(Nc2cc(F)cc(F)c2[N+](=O)[O-])n1)N[Dy] | sEH | 1 |
82,987,238 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | COC(=O)c1scc(C)c1N | COC(=O)c1cnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c(C)csc3C(=O)OC)n2)cn1 | sEH | 1 |
83,156,759 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | COc1ncc(N)cc1C(F)(F)F | COc1ncc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(Cl)c(C)c3)n2)cc1C(F)(F)F | sEH | 1 |
81,726,656 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Nc1cncc(F)c1 | C=CCSCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cncc(F)c2)n1 | sEH | 1 |
83,733,950 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3CN(c4ncnc5[nH]ncc45)c4ccccc43)nc(Nc3ccc([N+](=O)[O-])c(Br)c3)n2)CC1 | sEH | 1 |
83,246,180 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Nc1cn2nc(Cl)ccc2n1 | Cc1sc(C)c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cn4nc(Cl)ccc4n3)n2)c1Br | sEH | 1 |
82,273,625 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | NCc1cnc(-c2ccccc2)o1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cnc(-c4ccccc4)o3)nc(NCC3CC4CC3C3CC43)n2)CC1 | sEH | 1 |
166,874,793 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | N#Cc1ccc(N)cc1C(F)(F)F | COC(=O)c1ccc(Nc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cc1OC | BRD4 | 1 |
82,547,744 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | Nc1ccc(Cl)nc1Cl | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(Cl)nc3Cl)nc(Nc3c4c(cc5c3CCC5)CCC4)n2)CC1 | sEH | 1 |
215,148,094 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Nc1cncc(F)c1 | O=C(N[Dy])c1c(Nc2nc(NCc3ncc[nH]3)nc(Nc3cncc(F)c3)n2)cccc1[N+](=O)[O-] | HSA | 1 |
82,144,319 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | NCCc1nccc(C2CC2)n1 | Cc1nc(Nc2nc(NCCc3nccc(C4CC4)n3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1[N+](=O)[O-] | sEH | 1 |
275,654,997 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCCSC(C)=O)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 1 |
76,865,081 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(NCCCOc2cccc(F)c2)nc(NC2(C(=O)N[Dy])CCC2)n1 | sEH | 1 |
127,929,288 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Nc1ccc2c(c1)COC2=O | NC(=O)N1CCC(CNc2nc(Nc3ccc4c(c3)COC4=O)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)C1 | BRD4 | 1 |
256,874,550 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1cc(Cl)c(F)c(Cl)c1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(C[C@@H](Nc1nc(NCC2CCCN2c2cccnn2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | BRD4 | 1 |
264,779,543 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cc1c(N)cccc1Br | Cc1c(Br)cccc1Nc1nc(NCC(C)(C)CCC#N)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 1 |
212,982,345 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1ncnc2[nH]ncc12 | Cn1cc(Nc2nc(Nc3cccc(F)c3C(=O)N[Dy])nc(Nc3ncnc4[nH]ncc34)n2)ccc1=O | BRD4 | 1 |
135,357,498 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1nc2ccccc2s1 | COc1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
259,281,768 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1nccs1 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(C[C@@H](Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2nccs2)n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 1 |
82,574,000 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CC(C)(C)OC(=O)N1CCC(n2cc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4cc(F)c(F)cc4[N+](=O)[O-])n3)cn2)CC1 | sEH | 1 |
82,384,175 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | NCc1cc(C(F)F)on1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cc(C(F)F)on3)nc(NCc3noc4ccc(F)cc34)n2)CC1 | sEH | 1 |
74,299,911 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCC1 | Cc1ncccc1N | COC1(CNc2nc(Nc3cccnc3C)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)CCC1 | BRD4 | 1 |
30,932,701 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cc1cnc(O)c(N)c1 | CC(C)(C)c1cc(N)n[nH]1 | COc1cc(C(=O)N[Dy])c(Nc2nc(Nc3cc(C(C)(C)C)[nH]n3)nc(Nc3cc(C)cnc3O)n2)cn1 | HSA | 1 |
210,207,305 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncnc1 | Cl.Cl.Cn1cncc1CN | Cn1cncc1CNc1nc(Nc2cncnc2)nc(Nc2cccc(C(=O)N[Dy])c2)n1 | sEH | 1 |
39,032,566 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3c(OC)cccc3C(=O)N[Dy])n2)sc1C | HSA | 1 |
83,843,096 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(NCc2ccc(F)cc2)ccc1[N+](=O)[O-] | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(Nc3nc(NCc4ccc(F)cc4)ccc3[N+](=O)[O-])n2)CC1 | sEH | 1 |
72,672,344 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCCc1coc2ccccc12 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCCc2coc3ccccc23)nc(NCCC2CSC2)n1 | sEH | 1 |
64,818,741 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.N#Cc1ccc(CN)nc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1ccc(C[C@@H](Nc2nc(NCc3ccc(C#N)cn3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
115,031,757 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)n1)c1ccsc1 | BRD4 | 1 |
177,371,646 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3cc(I)ccc3C(=O)N[Dy])nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)o1 | BRD4 | 1 |
82,810,736 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | Cc1cc(=O)oc2cc(N)ccc12 | C=CCOCCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc3c(C)cc(=O)oc3c2)n1 | sEH | 1 |
83,804,954 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NC[C@@H]3C[C@@H]4C=C[C@H]3C4)nc(Nc3ccncc3Cl)n2)CC1 | sEH | 1 |
285,675,940 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | Cl.Cl.NCc1cncc(F)c1 | COc1c(F)ccc(F)c1CNc1nc(NCc2cncc(F)c2)nc(N2Cc3ccccc3C[C@H]2C(=O)N[Dy])n1 | HSA | 1 |
73,517,317 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nccn1-c1ccccc1 | COC(=O)c1cncc(N)c1 | COC(=O)c1cncc(Nc2nc(NCc3nccn3-c3ccccc3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
83,507,246 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccc(N)n1 | Nc1nc2c(Br)cccc2s1 | N#Cc1cccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3nc4c(Br)cccc4s3)n2)n1 | sEH | 1 |
104,077,624 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2NC1=O | Nc1cncc(F)c1 | O=C1Nc2ccccc2CC1CNc1nc(Nc2cncc(F)c2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
228,966,772 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1Cl | Cc1cc2cc(CN)ccc2[nH]1 | COC(=O)c1cc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)ccc1Cl | HSA | 1 |
19,556,327 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2cccnc2)cs1 | Cl.NCc1cc(Br)no1 | CC(OC(C)(C)C)C(Nc1nc(NCc2cc(Br)no2)nc(Nc2nc(-c3cccnc3)cs2)n1)C(=O)N[Dy] | sEH | 1 |
82,734,275 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | COC(=O)c1ccsc1N | COC(=O)c1ccsc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | sEH | 1 |
244,360,094 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | NCC1CC2(CC2)CO1 | CSSCCNc1nc(NCC2CC3(CC3)CO2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 1 |
191,537,409 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cn1ccnc1N | Cn1ccnc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2F)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
83,199,152 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(NCCCOc3cccc(C)c3C)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)s1 | sEH | 1 |
82,459,121 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cc1cccc(N)c1Cl | Cc1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCC(C(F)F)CC3)n2)c1Cl | sEH | 1 |
81,986,789 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | CC(CN)c1nccs1 | COc1cccc(F)c1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)c2nccs2)n1 | sEH | 1 |
81,906,053 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | NCC1CCCCC(F)(F)C1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC2CCCCC(F)(F)C2)n1 | sEH | 1 |
28,832,731 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCc2cncc(F)c2)nc(Nc2c(C(=O)N[Dy])ccc(F)c2OC)n1 | HSA | 1 |
206,187,335 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(O)c(N)c1 | Nc1n[nH]c2cc(F)ccc12 | COc1ccc(O)c(Nc2nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)nc(Nc3n[nH]c4cc(F)ccc34)n2)c1 | sEH | 1 |
175,167,615 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(Nc2cc(Cl)c(F)c(Cl)c2)n1 | BRD4 | 1 |
278,322,817 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cncc(F)c1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCc3cncc(F)c3)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)o1 | HSA | 1 |
103,914,163 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | Cc1ccncc1Nc1nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
81,912,938 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | CC(F)(F)CN.Cl | COC(C)(CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)(F)F)n1)C1CC1 | sEH | 1 |
201,341,961 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NC1COC1 | O=C(N[Dy])c1c(F)ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC3COC3)n2)c1F | BRD4 | 1 |
125,519,416 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Cc1cc2cc(CN)ccc2[nH]1 | COc1c(F)cccc1Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(N[C@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[Dy])n1 | HSA | 1 |
82,603,727 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cc1F | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)cc2F)n1 | sEH | 1 |
83,105,711 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)Nc1cccc(N)c1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CS(=O)(=O)Nc1cccc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
83,258,537 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | COC1CCC(CCN)CC1 | COC1CCC(CCNc2nc(NCC3(c4ccncc4)CC3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CC1 | sEH | 1 |
53,309,770 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | COc1ccncc1CN | COc1ccncc1CNc1nc(Nc2cn[nH]c2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | HSA | 1 |
266,097,311 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | Cl.Cl.NCC1CCN(CC(F)F)CC1 | COc1ccc(Nc2nc(NCC3CCN(CC(F)F)CC3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cc1[N+](=O)[O-] | sEH | 1 |
251,699,440 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Cc1cc(CN)c(C)[nH]1 | Cc1cc(CNc2nc(Nc3ccc4c(cnn4C(=O)OC(C)(C)C)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)c(C)[nH]1 | HSA | 1 |
123,288,432 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1C | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | COC(=O)c1ccc(Nc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(N[C@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)cc1C | BRD4 | 1 |
83,562,815 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | NCC(c1cccs1)N1CCOCC1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCCC3OCCc4ccccc43)nc(NCC(c3cccs3)N3CCOCC3)n2)CC1 | sEH | 1 |
156,299,810 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCc3cncc(F)c3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)cc1 | sEH | 1 |
81,947,657 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Cl.NCc1cc2ccccc2[nH]c1=O | COc1cc(C#N)c(F)cc1Nc1nc(NCc2cc3ccccc3[nH]c2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
116,352,036 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CS(=O)(=O)Nc1ccc(-c2csc(N)n2)cc1 | CS(=O)(=O)Nc1ccc(-c2csc(Nc3nc(Nc4cc(N5CCNCC5)ccc4[N+](=O)[O-])nc(N[C@H](CC4CCCC4)C(=O)N[Dy])n3)n2)cc1 | BRD4 | 1 |
82,070,192 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | NCC1(O)CCCC1 | Cc1cc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3(O)CCCC3)n2)ccc1Cl | sEH | 1 |
214,564,996 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1cc[nH]n1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(Nc2cncc(F)c2)nc(Nc2cc[nH]n2)n1 | HSA | 1 |
11,367,904 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cl.Cl.NCCCN1CCNC(=O)C1 | CC(C)c1nc(N)sc1Br | CC(=O)c1ccc(C[C@H](Nc2nc(NCCCN3CCNC(=O)C3)nc(Nc3nc(C(C)C)c(Br)s3)n2)C(=O)N[Dy])cc1 | HSA | 1 |
54,983,702 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1ncccc1C=O | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCc2cncc(F)c2)nc(Nc2ncccc2C=O)n1 | sEH | 1 |
73,849,320 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(O)c(Cl)c1 | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(Nc2cc(Cl)c(O)c(Cl)c2)nc(Nc2n[nH]c3ccc([N+](=O)[O-])cc23)n1 | BRD4 | 1 |
55,397,030 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Nc1nc[nH]n1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2nc[nH]n2)n1 | sEH | 1 |
82,059,509 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(Cl)ncc1N | CC(O)(CN)c1ccsc1 | Cc1cc(Cl)ncc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)(O)c2ccsc2)n1 | sEH | 1 |
197,728,032 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1conc1CN | Cc1conc1CNc1nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)nc(Nc2ccc(=O)n(C)c2)n1 | BRD4 | 1 |
74,550,528 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Cc1cc(N)cc(Cl)c1 | Cc1cc(Cl)cc(Nc2nc(NCC3CCN(C(N)=O)C3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c1 | BRD4 | 1 |
119,429,538 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | NCc1ccsc1 | Cn1cc(-c2ccccc2CNc2nc(NCc3ccsc3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)cn1 | BRD4 | 1 |
108,347,867 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Nc1cncc(F)c1 | O=C(N[Dy])[C@H](Cc1csc2ccccc12)Nc1nc(NCc2ccc(-n3cncn3)cc2)nc(Nc2cncc(F)c2)n1 | sEH | 1 |
19,477,218 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | COC(=O)c1scc(C)c1N | COC(=O)c1scc(C)c1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(NC(C(=O)N[Dy])C(C)OC(C)(C)C)n1 | BRD4 | 1 |
176,609,099 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1nnc(N)o1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nnc(C)o2)nc(Nc2cc(I)ccc2C(=O)N[Dy])n1 | sEH | 1 |
83,633,210 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(OCc1ccccc1)N1CCc2nc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4c(F)cccc4F)n3)sc2C1 | sEH | 1 |
84,392,522 | O=C(NCc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])c1cccc(CNc2nc(NCc3cncc(F)c3)nc(NCc3nc4c(s3)CCCCC4)n2)c1 | sEH | 1 |
125,941,991 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnoc1C1CC1 | NCC1CCC(C(F)F)CC1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCc2cnoc2C2CC2)nc(NCC2CCC(C(F)F)CC2)n1 | sEH | 1 |
275,310,188 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | NCCC1CSC1 | Cc1cc(Cl)nnc1N | Cc1cc(Cl)nnc1Nc1nc(NCCC2CSC2)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | sEH | 1 |
82,966,061 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(Cl)ccc1N | Cc1cccc2sc(N)nc12 | COC(=O)c1cc(Cl)ccc1Nc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2nc3c(C)cccc3s2)n1 | sEH | 1 |
83,671,839 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)CC1 | BRD4 | 1 |
83,527,490 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCc3nc4c(s3)CCCCC4)nc(NCC3(CO)CC4C=CC3C4)n2)CC1 | sEH | 1 |
82,933,349 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CN(C)c1cccnc1CN | Cc1cscc1CN | Cc1cscc1CNc1nc(NCc2ncccc2N(C)C)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
104,005,783 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Nc1nc2ccc(Cl)cc2s1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCc2cncc(F)c2)nc(Nc2nc3ccc(Cl)cc3s2)n1 | HSA | 1 |
198,795,376 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | NCc1nccs1 | O=C(N[Dy])c1cc(Cl)ccc1Nc1nc(NCc2cncc(F)c2)nc(NCc2nccs2)n1 | HSA | 1 |
125,015,813 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccn1 | CC(C)(CN)CCC#N | CC(C)(CCC#N)CNc1nc(NCc2ccccn2)nc(N[C@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | sEH | 1 |
119,228,158 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cc(C2CC2)nn1 | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])n1 | HSA | 1 |
72,272,556 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | NCc1cnns1 | Cc1cc(Nc2nc(NCc3cnns3)nc(NC(CC3CCCCC3)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
82,458,296 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC1CC2(CC2)CO1 | NCCc1ncc(Br)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCCc3ncc(Br)s3)nc(NCC3CC4(CC4)CO3)n2)CC1 | sEH | 1 |
270,422,505 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)c1cc(Cl)nc(Cl)c1Nc1nc(Nc2cccc(F)c2OC)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | BRD4 | 1 |
82,409,885 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | Nc1ccc([N+](=O)[O-])c(F)c1 | N#Cc1cc(F)ccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc([N+](=O)[O-])c(F)c2)n1 | sEH | 1 |
268,773,155 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCC1CC2CC1C1CC21 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCCC2CSC2)nc(NCC2CC3CC2C2CC32)n1)N[Dy] | sEH | 1 |
8,458,273 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccnc(-n2cncn2)c1 | Nc1nc(=O)[nH]cc1Br | C=CCC[C@@H](Nc1nc(NCc2ccnc(-n3cncn3)c2)nc(Nc2nc(=O)[nH]cc2Br)n1)C(=O)N[Dy] | HSA | 1 |
82,224,989 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3ncc[nH]3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c1 | sEH | 1 |
71,927,604 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(NCCSC(C)=O)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
83,704,667 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ccc(F)cc3CO)n2)c(Cl)n1 | sEH | 1 |
81,749,219 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | COc1c(N)ncnc1Cl | COc1c(Cl)ncnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC(C)(C)CCC#N)n1 | sEH | 1 |
270,658,694 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC=Cc1cccnc1 | CSSCCN.Cl | CSSCCNc1nc(NCC=Cc2cccnc2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1 | sEH | 1 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.