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 |
|---|---|---|---|---|---|---|
187,656,846 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1Cl.Cl | Nc1ccc(Cl)cc1F | COc1ccc(Nc2nc(Nc3ccc(C(=O)N[Dy])cc3)nc(Nc3ccc(Cl)cc3F)n2)cc1Cl | BRD4 | 1 |
83,356,475 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | CC(CN)Oc1ccc(Cl)cc1 | CC(CNc1nc(NCC2CC(CC(N)=O)CO2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)Oc1ccc(Cl)cc1 | sEH | 1 |
257,694,084 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | Cl.NCC1Cc2ccccc2C1 | NCc1nc2ccccc2s1 | O=C(C[C@@H](Nc1nc(NCc2nc3ccccc3s2)nc(NCC2Cc3ccccc3C2)n1)c1ccc(Cl)cc1)N[Dy] | BRD4 | 1 |
17,913,405 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCn1cc(C2CC2)nn1 | Cl.NCC1Cc2ccccc2NC1=O | CC(C)CC(Nc1nc(NCCn2cc(C3CC3)nn2)nc(NCC2Cc3ccccc3NC2=O)n1)C(=O)N[Dy] | BRD4 | 1 |
83,272,625 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(NCCNC(=O)c2cnccn2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
131,384,116 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)n1 | HSA | 1 |
82,000,430 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Cc1cc2cc(CN)ccc2[nH]1 | COc1cnc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)nc1 | sEH | 1 |
82,207,910 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc[n+]([O-])c1 | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc[n+]([O-])c3)nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)n2)CC1 | sEH | 1 |
82,961,102 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CNC(=O)COCCN.Cl | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | CNC(=O)COCCNc1nc(NCC2CCN(c3ccc(Br)cc3)C2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
166,953,648 | O=C(Nc1cc(C(=O)O)ccc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CC(=O)SCCN.Cl | COc1ccc(Nc2nc(NCCSC(C)=O)nc(Nc3cc(C(=O)N[Dy])ccc3Cl)n2)cc1OC | BRD4 | 1 |
82,407,566 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Nc1ncc(Cl)nc1Cl | N#Cc1c(F)cccc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ncc(Cl)nc2Cl)n1 | sEH | 1 |
83,401,451 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)c2ccccc2S1(=O)=O | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(Cl)nc(Cl)c1Nc1nc(NCCN2C(=O)c3ccccc3S2(=O)=O)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
73,172,759 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Cc1cc2cc(CN)ccc2[nH]1 | COC(=O)c1cc(Nc2nc(NCc3ccc4[nH]c(C)cc4c3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)ccc1C | sEH | 1 |
17,020,421 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Nc1ccc(O)cc1Cl | Cl.NCC12CC3CC(CC(C3)C1)C2 | CC(C)(C)OCC(Nc1nc(NCC23CC4CC(CC(C4)C2)C3)nc(Nc2ccc(O)cc2Cl)n1)C(=O)N[Dy] | sEH | 1 |
217,339,368 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Cc1ccc(CN)c(Cl)n1 | Cc1ccc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(Nc3cccnc3C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 1 |
207,827,792 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1 | Nc1n[nH]c2cc(F)ccc12 | O=C(N[Dy])c1cccc(-c2cccc(Nc3nc(NCc4cccnc4)nc(Nc4n[nH]c5cc(F)ccc45)n3)c2O)c1 | sEH | 1 |
191,554,808 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(C(F)(F)F)c1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc(Cl)c(C(F)(F)F)c3)nc(Nc3nc4cccc(Br)n4n3)n2)c(F)c1 | sEH | 1 |
82,193,780 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCCn3cnc4ccsc4c3=O)nc(NCc3cccc(N4CCOCC4)c3)n2)CC1 | sEH | 1 |
54,948,233 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Nc1cncc(F)c1 | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(NCCC(=O)Nc2ccncc2)nc(Nc2cncc(F)c2)n1 | sEH | 1 |
276,366,644 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Cl.NCC1CCC2(CCC2)CO1 | O=C(C[C@H]1CCCN1c1nc(NCC2CCC3(CCC3)CO2)nc(NCC2(CO)CC3C=CC2C3)n1)N[Dy] | sEH | 1 |
288,295,933 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1cc(Cl)c(O)c(Cl)c1 | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCc2nnc3ncccn23)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1 | HSA | 1 |
175,520,458 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Nc1nc(F)nc2nc[nH]c12 | CCOC(=O)c1ncccc1Nc1nc(Nc2cc(F)ccc2C(=O)N[Dy])nc(Nc2nc(F)nc3nc[nH]c23)n1 | HSA | 1 |
123,235,392 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Cl.Cn1cc(N)ccc1=O | CCSC1CCC1(O)CNc1nc(Nc2ccc(=O)n(C)c2)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 1 |
72,845,052 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | NCc1noc2c1COCC2 | O=C(N[Dy])C(CC1CCCCC1)Nc1nc(NCc2noc3c2COCC3)nc(Nc2ccc(OC(F)F)cc2)n1 | BRD4 | 1 |
82,318,583 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | NCC12CC=CC(C1)OC2 | O=C(NCCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(NCC23CC=CC(C2)OC3)n1)c1ccc(Cl)cc1 | sEH | 1 |
83,673,590 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2ccc(-c3ccccc3)cn2)n1 | sEH | 1 |
114,417,521 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | CC(C)(C)OC(=O)N1CCN(c2ccccc2Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)CC1 | sEH | 1 |
208,016,554 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1cn[nH]c1 | CSc1nnc(CN)s1 | CSc1nnc(CNc2nc(Nc3cn[nH]c3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)s1 | HSA | 1 |
252,364,301 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#CC1=C(N)CCC1 | Cc1cscc1CN | Cc1cscc1CNc1nc(NC2=C(C#N)CCC2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | sEH | 1 |
17,452,413 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(=O)SCCN.Cl | Cl.NCc1noc2ccc(F)cc12 | CC(=O)SCCNc1nc(NCc2noc3ccc(F)cc23)nc(NC(CC(C)C)C(=O)N[Dy])n1 | BRD4 | 1 |
256,046,622 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | CC(=O)SCCN.Cl | Nc1ccc2nccnc2c1Br | CC(=O)SCCNc1nc(Nc2ccc3nccnc3c2Br)nc(N[C@H](CC(=O)N[Dy])c2ccc(C(F)(F)F)cc2)n1 | BRD4 | 1 |
82,276,784 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCCC1 | Nc1ncccc1C=O | O=Cc1cccnc1Nc1nc(NCC2CCCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
17,645,496 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC1(CN)CCC1 | N#Cc1ccc(N)cc1C(F)(F)F | COC1(CNc2nc(Nc3ccc(C#N)c(C(F)(F)F)c3)nc(NC(CC(C)C)C(=O)N[Dy])n2)CCC1 | BRD4 | 1 |
71,948,210 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.Cl.NCc1cncc(F)c1 | CC(C)(CCC#N)CNc1nc(NCc2cncc(F)c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 1 |
17,971,516 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(=O)N1CCCO1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(=O)N4CCCO4)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
13,253,265 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1F | NCCc1ncc(Br)s1 | COC(=O)c1cc(Nc2nc(NCCc3ncc(Br)s3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)ccc1F | BRD4 | 1 |
69,515,976 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | N#Cc1ccc([C@H](CC(=O)N[Dy])Nc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
44,535,036 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CNC2=O | NCc1cc(C(F)F)on1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2cc(C(F)F)on2)nc(Nc2ccc3c(c2)CNC3=O)n1)C(=O)N[Dy] | BRD4 | 1 |
265,389,740 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)n1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)n1 | sEH | 1 |
81,941,234 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | CS(=O)(=O)c1cccc(N)c1 | COc1c(F)ccc(F)c1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2cccc(S(C)(=O)=O)c2)n1 | sEH | 1 |
81,753,266 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | CCOC(=O)c1cnc(SC)nc1N | CCOC(=O)c1cnc(SC)nc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3ccccc3c3c2ncn3CC(C)C)n1 | sEH | 1 |
82,737,953 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(F)cc2)cs1 | Nc1cccnc1Cl | O=C(N[Dy])C1CCC(CNc2nc(Nc3nc(-c4ccc(F)cc4)cs3)nc(Nc3cccnc3Cl)n2)CC1 | sEH | 1 |
155,726,837 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | NCCC(=O)NCc1ccncc1 | O=C(CCNc1nc(Nc2cncc(F)c2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1)NCc1ccncc1 | sEH | 1 |
82,033,619 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | CN(C)C(CN)c1ccco1 | CSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(c3ccco3)N(C)C)n2)o1 | sEH | 1 |
83,863,181 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1C=O | Cc1nnc(N)o1 | Cc1nnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncccc3C=O)n2)o1 | sEH | 1 |
90,206,607 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | N#Cc1c(N)sc2c1CCCC2 | N#Cc1c(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@@H](CCC3CCCCC3)C(=O)N[Dy])n2)sc2c1CCCC2 | BRD4 | 1 |
213,394,630 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc([N+](=O)[O-])cn2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | HSA | 1 |
236,564,866 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | CN1CC2(CCC1CN)CC2.Cl.Cl | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(NCC2CCC3(CC3)CN2C)nc(NC(CC(=O)N[Dy])c2ccc(Br)cc2)n1 | HSA | 1 |
275,053,055 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Cl.Cl.NCc1cncc(F)c1 | Br.NCc1cccc(Br)n1 | O=C(C[C@H](Nc1nc(NCc2cncc(F)c2)nc(NCc2cccc(Br)n2)n1)c1cccc(Cl)c1Cl)N[Dy] | sEH | 1 |
203,521,936 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2ccc(I)cc2C(=O)N[Dy])nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
168,072,790 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCc1cnc(-c2ccccc2)s1 | COc1cncc(Nc2nc(NCc3cnc(-c4ccccc4)s3)nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)n2)n1 | HSA | 1 |
16,838,524 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1ccc(O)c2ncccc12 | NCc1cccc(C(=O)N2CCCC2)c1 | CC(C)(C)OCC(Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(NCc2ccc(O)c3ncccc23)n1)C(=O)N[Dy] | HSA | 1 |
264,779,528 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | CSSCCN.Cl | CSSCCNc1nc(NCC(C)(C)CCC#N)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 1 |
83,409,776 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | CC12CCC(CN)(C1)OC2.Cl | CC12CCC(CNc3nc(NCCNC(=O)c4ccno4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)(C1)OC2 | sEH | 1 |
82,328,612 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Nc1cnccn1 | O=C(N[Dy])C1CCC(CNc2nc(NCCOc3ccc(F)c(F)c3)nc(Nc3cnccn3)n2)CC1 | sEH | 1 |
17,343,333 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccnc1F | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3cccnc3F)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
83,552,981 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)N1CCN(c2ccccn2)CC1 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(NCCC(=O)N4CCN(c5ccccn5)CC4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)CC(=O)N2C)cnn1C | sEH | 1 |
83,016,890 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | N#Cc1cccc(N)n1 | COCC1(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cccc(C#N)n3)n2)CCCCC1 | sEH | 1 |
35,358,124 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cl.Cl.NCc1ccc(O)c2ncccc12 | CCOC(=O)c1nonc1N | CCOC(=O)c1nonc1Nc1nc(NCc2ccc(O)c3ncccc23)nc(N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[Dy])n1 | HSA | 1 |
253,683,474 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(Nc2ccc(N3CCOCC3)cc2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccccc2Cl)n1 | BRD4 | 1 |
226,213,352 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Nc1ccc2c(c1)CC(=O)N2 | Cn1cncc1C(CNc1nc(Nc2ccc3c(c2)CC(=O)N3)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1)N1CCCC1 | sEH | 1 |
68,934,514 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cncc(N)n1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | COc1cncc(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)n1 | HSA | 1 |
82,590,854 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Nc1cccnc1F | O=C(N[Dy])C1CCC(CNc2nc(Nc3ccc(-c4ncc[nH]4)cc3)nc(Nc3cccnc3F)n2)CC1 | sEH | 1 |
273,522,593 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1 | CC(O)CCN | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC(C)O)nc(N[C@@H](CC(=O)N[Dy])c4ccc(F)cc4)n3)ccc2[nH]1 | sEH | 1 |
110,121,842 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | CC(C)(CN)CCC#N | CCC(CC)(CNc1nc(NCC(C)(C)CCC#N)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1)OC | sEH | 1 |
82,537,238 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | NCc1cnc(-c2ccccc2)s1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3cccs3)nc(NCc3cnc(-c4ccccc4)s3)n2)CC1 | sEH | 1 |
59,710,807 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | Nc1nc2c(Br)cccc2s1 | Cc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2nc3c(Br)cccc3s2)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 1 |
127,181,727 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
72,998,670 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | Cl.Cl.NCc1nc2c(s1)CCC2 | C#Cc1ccc(Nc2nc(NCc3nc4c(s3)CCC4)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)cc1 | BRD4 | 1 |
122,511,910 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(O)c2ncccc12 | Nc1nc[nH]n1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2ccc(O)c3ncccc23)nc(Nc2nc[nH]n2)n1 | HSA | 1 |
82,892,348 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Cc1ccncc1N | CCN(CCCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cnccc2C)n1)S(C)(=O)=O | sEH | 1 |
52,951,249 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Nc1ncc(Cl)cc1Cl | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cnc3n2CCOC3)nc(Nc2ncc(Cl)cc2Cl)n1 | HSA | 1 |
82,237,778 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(Br)n1 | CC(O)(CN)c1ccsc1 | Cn1cc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC(C)(O)c3ccsc3)n2)c(Br)n1 | sEH | 1 |
83,203,853 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | CC(C)(C)c1cc(N)n[nH]1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cc(C(C)(C)C)[nH]n3)n2)c1C | sEH | 1 |
268,780,027 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Cl.Cl.NCc1cncc(F)c1 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCCCCN2CCCC2)nc(NCc2cncc(F)c2)n1)N[Dy] | HSA | 1 |
56,439,936 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1cc(N)ccc1F | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(Nc3ccc(F)c(C)c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)cc1 | BRD4 | 1 |
83,556,329 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCCC(=O)NC4CCCC4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc2N1 | sEH | 1 |
83,415,713 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOc1ccc(F)c(F)c1 | Cn1cc(N)cn1 | Cn1cc(Nc2nc(NCCOc3ccc(F)c(F)c3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)cn1 | sEH | 1 |
81,947,951 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | NCc1ccccc1CN1CCCC1=O | COc1cc(C#N)c(F)cc1Nc1nc(NCc2ccccc2CN2CCCC2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
82,112,078 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | Cc1cccc(OCCCNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(NCC3CCN(c4ccc(Br)cc4)C3)n2)c1C | sEH | 1 |
83,605,454 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | NCc1ccccc1CN1CCCC1=O | O=C1CCCN1Cc1ccccc1CNc1nc(NCc2cccc(C(F)(F)F)c2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1 | sEH | 1 |
277,650,582 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(Nc3ccc(N4CCOCC4)c(F)c3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)cc(=O)n(C)c1=O | BRD4 | 1 |
252,418,967 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | NCc1ccsc1Br | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCc2ccsc2Br)nc(NCC2CCC(C(F)F)CC2)n1)N[Dy] | sEH | 1 |
82,515,956 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | Nc1cnc(Cl)c(Cl)c1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3cnc(Cl)c(Cl)c3)n2)CC1 | sEH | 1 |
70,490,741 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | NCCC(O)C1CCCC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCCC(O)C4CCCC4)nc(N[C@@H](CC(=O)N[Dy])Cc4cccc(C#N)c4)n3)ccc2[nH]1 | sEH | 1 |
169,227,883 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(Nc2ccc(Cl)c(C)c2)nc(Nc2cc(Cl)ccc2C(=O)N[Dy])n1 | HSA | 1 |
81,800,909 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | NCc1ccccc1N1CCOCC1 | CCC(CC)(CNc1nc(NCc2ccccc2N2CCOCC2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)OC | sEH | 1 |
18,400,660 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2cnccc2c1 | NCc1cc(C(F)F)on1 | CC(C)CC(Nc1nc(NCc2cc(C(F)F)on2)nc(Nc2ccc3cnccc3c2)n1)C(=O)N[Dy] | HSA | 1 |
191,582,224 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC=C(N3CCOCC3)C2=O)cc1 | Cc1ccsc1CN | Cc1ccsc1CNc1nc(Nc2ccc(N3CCC=C(N4CCOCC4)C3=O)cc2)nc(Nc2ccc(C(=O)N[Dy])cc2F)n1 | HSA | 1 |
81,804,191 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | CC1(F)CCN(CCN)C1.Cl.Cl | CCN(CCCNc1nc(NCCN2CCC(C)(F)C2)nc(NCC2CCC(C(=O)N[Dy])CC2)n1)S(C)(=O)=O | sEH | 1 |
82,410,380 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | CCC#CCN | CCC#CCNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc(Cl)c(C#N)c2)n1 | sEH | 1 |
209,918,136 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(NCC3(Cc4ccccc4)CC3)nc(Nc3cccc(C(=O)N[Dy])c3)n2)ccc1=O | BRD4 | 1 |
83,423,135 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Nc1nc2c(s1)CN(C(=O)OCc1ccccc1)CC2 | O=C(OCc1ccccc1)N1CCc2nc(Nc3nc(NCCc4cc(Br)c(Br)s4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)sc2C1 | sEH | 1 |
17,644,005 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC1(C(F)(F)CN)CCOCC1.Cl | NCc1cn(C(F)F)c2ccccc12 | COC1(C(F)(F)CNc2nc(NCc3cn(C(F)F)c4ccccc34)nc(NC(CC(C)C)C(=O)N[Dy])n2)CCOCC1 | BRD4 | 1 |
81,971,525 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)c(Cl)c1 | CC1CCc2nc(CN)sc2C1 | COc1ccc(Nc2nc(NCc3nc4c(s3)CC(C)CC4)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)c(Cl)c1 | sEH | 1 |
83,705,654 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Nc1cccc(F)n1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(Nc3cccc(F)n3)nc(Nc3ccc(F)cc3CO)n2)CC1 | sEH | 1 |
83,651,975 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccn1 | Cl.NCCC(=O)NCc1ccccc1 | O=C(CCNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cc(Cl)ccn2)n1)NCc1ccccc1 | sEH | 1 |
83,841,209 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | NCC1CC2(CC2)CO1 | O=C(N[Dy])[C@H]1CC[C@H](CNc2nc(NCC3CC4(CC4)CO3)nc(Nc3nc(F)cc(F)n3)n2)CC1 | sEH | 1 |
129,174,968 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(N[C@H]2C=C[C@@H](C(=O)N[Dy])C2)n1 | sEH | 1 |
102,275,571 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | NCC(c1cccs1)N1CCOCC1 | O=C1NCc2cc(Nc3nc(NCC(c4cccs4)N4CCOCC4)nc(N[C@@H](Cc4ccc([N+](=O)[O-])cc4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
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