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 |
|---|---|---|---|---|---|---|
266,116,058 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccncc1CN | Cc1n[nH]c(N)c1C | COc1ccncc1CNc1nc(Nc2[nH]nc(C)c2C)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | sEH | 1 |
122,281,335 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cc1nnsc1CN | COc1ccc(Nc2nc(NCc3snnc3C)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
37,894,035 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1cc(Cl)c(O)c(Cl)c1 | Cc1cc(Cl)nc(Cl)c1N | COc1ccc([C@H](Nc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(Nc3c(C)cc(Cl)nc3Cl)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
81,904,889 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | CCSc1ccc(CN)cc1 | CCSc1ccc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc(Cl)c(Cl)nc3C(=O)OC)n2)cc1 | sEH | 1 |
94,853,036 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cl.NCC1(F)CCCCC1 | CC1(CCCCNc2nc(NCC3(F)CCCCC3)nc(N[C@@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)OCCO1 | sEH | 1 |
82,241,585 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1cncc(F)c1 | Cn1nnc(CNc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cncc(F)c3)n2)c1C(F)F | sEH | 1 |
271,639,714 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1Cl | NCc1cc2c(s1)CCSC2 | Cc1cc(Nc2nc(NCc3cc4c(s3)CCSC4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)ccc1Cl | HSA | 1 |
65,096,952 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCc1ccccc1CN1CCCC1=O | Nc1ccc2c(c1)OCO2 | N#Cc1ccc(C[C@@H](Nc2nc(NCc3ccccc3CN3CCCC3=O)nc(Nc3ccc4c(c3)OCO4)n2)C(=O)N[Dy])cc1 | BRD4 | 1 |
27,908,401 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCc1nnc2ncccn12 | N#Cc1cccc(N)n1 | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCc3nnc4ncccn34)nc(Nc3cccc(C#N)n3)n2)c1 | HSA | 1 |
83,636,765 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1c2ccccc2nc2ccccc12 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cn1ccc(S(=O)(=O)NCCNc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3c4ccccc4nc4ccccc34)n2)c1 | sEH | 1 |
123,250,377 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cn1ncc(C#N)c1N | CN1C(=O)Cc2cc(CNc3nc(Nc4c(C#N)cnn4C)nc(N[C@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)ccc21 | BRD4 | 1 |
83,409,755 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | CC(CN)c1nccs1 | CC(CNc1nc(NCCNC(=O)c2ccno2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1nccs1 | sEH | 1 |
82,127,426 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NCCc3ncc(C)s3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)o1 | sEH | 1 |
74,379,682 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cc1cnc(CN)s1 | COc1cncc(Nc2nc(NCc3ncc(C)s3)nc(NC(Cc3ccccc3)C(=O)N[Dy])n2)c1 | HSA | 1 |
54,769,501 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | COc1cncc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3cc(C(=O)N[Dy])ccc3C)n2)n1 | HSA | 1 |
83,015,693 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COCC1(CN)CCCCC1 | CC(CN)c1nccs1 | COCC1(CNc2nc(NCC(C)c3nccs3)nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)CCCCC1 | sEH | 1 |
82,764,914 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | CCOC(=O)c1csc(N)n1 | CCOC(=O)c1csc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3ncc(F)cn3)n2)n1 | sEH | 1 |
284,883,843 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(Nc3ccc(=O)n(C)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n1)OC(C)C2 | BRD4 | 1 |
83,558,189 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCCC1CCOC1 | CN(C)C(CN)c1ccco1 | CN(C)C(CNc1nc(NCCC2CCOC2)nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)n1)c1ccco1 | sEH | 1 |
81,897,080 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cc1cc(N)nn1C | COC(=O)c1cccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3cc(C)n(C)n3)n2)n1 | sEH | 1 |
81,895,772 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | NCCS(=O)Cc1ccccc1 | COC(=O)c1ccc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)cc1OC | sEH | 1 |
121,212,361 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccncc1CN | NCc1ccon1 | COc1ccncc1CNc1nc(NCc2ccon2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | HSA | 1 |
82,203,224 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | Nc1cc[nH]n1 | O=C(N[Dy])C1CCC(CNc2nc(NCc3ccc(-n4cncn4)cc3)nc(Nc3cc[nH]n3)n2)CC1 | sEH | 1 |
72,103,827 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | COc1ccc(N)cc1OC | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(Nc2ccc(OC)c(OC)c2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | BRD4 | 1 |
82,236,317 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(NCc2cn(C)c(=O)[nH]c2=O)nc(NCC2CCC(C(=O)N[Dy])CC2)n1 | sEH | 1 |
111,023,467 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2cnccc12 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(Nc2cccc3cnccc23)nc(N[C@@H]2CC[C@H](C(=O)N[Dy])C2)n1 | HSA | 1 |
17,168,475 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1N1CCC(C(N)=O)CC1 | Cc1cc(N)ccc1O | Cc1cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)ccc1O | BRD4 | 1 |
263,065,159 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCc3cn[nH]c3)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)sc1Br | HSA | 1 |
192,707,781 | O=C(Nc1ccc(C(=O)O)cc1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4ccc5c(c4)CNC5=O)nc(Nc4ccc(C(=O)N[Dy])cc4O)n3)sc2c1 | BRD4 | 1 |
103,611,301 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | N#Cc1ccc2nc(N)sc2c1 | CCOC(=O)c1ncccc1Nc1nc(Nc2nc3ccc(C#N)cc3s2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | HSA | 1 |
47,293,629 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Nc1ccc(F)cc1F | Cc1nnc(CCCNc2nc(Nc3cc(C(=O)N[Dy])c(Br)cc3C)nc(Nc3ccc(F)cc3F)n2)s1 | BRD4 | 1 |
117,145,557 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Nc1ccc(F)c(C(F)(F)F)c1 | O=C(N[Dy])[C@@H](CCC1CCCCC1)Nc1nc(NCC2Cc3ccccc3C2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | BRD4 | 1 |
18,496,844 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nccc(Cl)n1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4nccc(Cl)n4)nc(NC(CC(C)C)C(=O)N[Dy])n3)ccc2[nH]1 | sEH | 1 |
284,886,543 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Nc1ccncc1Cl | Cn1nnc(CNc2nc(Nc3ccncc3Cl)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)c1C(F)F | BRD4 | 1 |
122,737,091 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NC2=NC(=O)CS2)nc(N[C@H](Cc2ccc(Cl)cc2)C(=O)N[Dy])n1 | sEH | 1 |
126,249,885 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)oc1ccccc12 | Cl.Cn1cc(N)ccc1=O | Cn1cc(Nc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(N[C@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)ccc1=O | BRD4 | 1 |
55,444,785 | Cc1ccc(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2cnccc2c1 | Nc1ccc2c(c1)CNC2=O | Cc1ccc(C(=O)N[Dy])cc1Nc1nc(Nc2ccc3c(c2)CNC3=O)nc(Nc2ccc3cnccc3c2)n1 | BRD4 | 1 |
218,257,083 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | Cn1ccc(S(=O)(=O)NCCN)c1 | Cc1cc(F)cc(Nc2nc(NCCNS(=O)(=O)c3ccn(C)c3)nc(Nc3ccnc(C(=O)N[Dy])c3)n2)c1 | BRD4 | 1 |
190,527,870 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | Nc1ccc2c(c1)CNC2=O | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(Nc3ccc4c(c3)CNC4=O)n2)c(Cl)c1 | BRD4 | 1 |
83,811,428 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | NCc1ccccc1CN1CCCC1=O | O=C1CCCN1Cc1ccccc1CNc1nc(NC[C@H]2CC[C@H](C(=O)N[Dy])CC2)nc(Nc2cnc(Br)cn2)n1 | sEH | 1 |
113,663,568 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | CCc1cc(N)n[nH]1 | CCc1cc(Nc2nc(Nc3ccc(O)c(C)c3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)n[nH]1 | BRD4 | 1 |
265,004,598 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | CC(=O)SCCN.Cl | COc1ccc(Nc2nc(NCCSC(C)=O)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)cc1OC | BRD4 | 1 |
286,937,377 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc(OCCCN)c1C.Cl | Nc1n[nH]c2cc(F)ccc12 | Cc1cccc(OCCCNc2nc(Nc3n[nH]c4cc(F)ccc34)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)c1C | HSA | 1 |
227,290,599 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2nc3ccc(C(=O)N[Dy])cc3s2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | BRD4 | 1 |
179,327,866 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CC1(C)CC(CCN)C(=O)N1.Cl | CC1(C)CC(CCNc2nc(NCc3cnc4n3CCOC4)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)C(=O)N1 | HSA | 1 |
65,647,502 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1cccc(-c2cc(N)on2)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | COc1cccc(-c2cc(Nc3nc(NCC45CC6CC(CC(C6)C4)C5)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(C#N)cc4)n3)on2)c1 | sEH | 1 |
252,381,311 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2ncccc2C#N)nc(N[C@@H](CC(=O)N[Dy])Cc2cccc(F)c2)n1 | sEH | 1 |
28,665,715 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)c(N)s1 | Nc1nc2ccccc2s1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2nc3ccccc3s2)nc(Nc2sc(C)cc2C#N)n1 | HSA | 1 |
258,358,056 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | CC(=O)SCCN.Cl | CC(=O)SCCNc1nc(Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | BRD4 | 1 |
83,166,554 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Nc1ncnc2[nH]ncc12 | Cc1cc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3ncnc4[nH]ncc34)n2)n(-c2ccccc2)n1 | sEH | 1 |
42,392,560 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cccc2cnccc12 | Nc1ccc2cnccc2c1 | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc4cnccc4c3)nc(Nc3cccc4cnccc34)n2)c1 | HSA | 1 |
18,306,588 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COc1ccc(N)cc1OC | COc1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(NC(CC(C)C)C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
17,520,763 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCC(C)(O)CCN | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCCC(C)(O)CC)nc(NC(CC(C)C)C(=O)N[Dy])n2)[nH]n1 | HSA | 1 |
254,496,994 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCc3ccnc(C(N)=O)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccs3)n2)c1 | HSA | 1 |
82,398,488 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cn1ccnc1N | Nc1nc2c(s1)CCCC2 | Cn1ccnc1Nc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2nc3c(s2)CCCC3)n1 | sEH | 1 |
18,283,477 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)c(O)c(Cl)c1 | Cn1cc(CN)cn1 | CC(C)CC(Nc1nc(NCc2cnn(C)c2)nc(Nc2cc(Cl)c(O)c(Cl)c2)n1)C(=O)N[Dy] | HSA | 1 |
16,535,842 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cncc(N)c1 | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | COC(=O)c1cncc(Nc2nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)c1 | HSA | 1 |
85,961,504 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nc(N[C@@H](C(=O)N[Dy])C4CCCC4)n3)ccc2[nH]1 | sEH | 1 |
290,310,043 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | CSCc1nnc(CN)[nH]1.Cl | CSCc1nnc(CNc2nc(NCc3cncc(F)c3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)[nH]1 | HSA | 1 |
534,695 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | Cc1cc2cc(CN)ccc2[nH]1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCc2ccc3[nH]c(C)cc3c2)nc(NCc2nnn(C)c2C(F)F)n1 | sEH | 1 |
16,704,114 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ccc1Cl | NCc1noc2c1COCC2 | Cc1cc(Nc2nc(NCc3noc4c3COCC4)nc(NC(COC(C)(C)C)C(=O)N[Dy])n2)ccc1Cl | BRD4 | 1 |
18,122,868 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1cncc1C(CN)N1CCCC1 | Cn1ccc(S(=O)(=O)NCCN)c1 | CC(C)CC(Nc1nc(NCCNS(=O)(=O)c2ccn(C)c2)nc(NCC(c2cncn2C)N2CCCC2)n1)C(=O)N[Dy] | BRD4 | 1 |
259,614,113 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CSSCCN.Cl | NCc1cc(C(F)F)on1 | CSSCCNc1nc(NCc2cc(C(F)F)on2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | sEH | 1 |
83,073,185 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COc1cccc(-c2cc(N)on2)c1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | COc1cccc(-c2cc(Nc3nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)nc(Nc4cc(Cl)c(C)cc4[N+](=O)[O-])n3)on2)c1 | sEH | 1 |
16,931,629 | CC(C)(C)OCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCCC1CCCC1(F)F | Nc1nc(Cl)c2[nH]cnc2n1 | CC(C)(C)OCC(Nc1nc(NCCC2CCCC2(F)F)nc(Nc2nc(Cl)c3[nH]cnc3n2)n1)C(=O)N[Dy] | HSA | 1 |
81,753,032 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | C#Cc1ccc(N)cc1 | C#Cc1ccc(Nc2nc(NCC3CCC(C(=O)N[Dy])CC3)nc(Nc3nc4ccccc4c4c3ncn4CC(C)C)n2)cc1 | sEH | 1 |
85,928,562 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CCCC2=O | CC1(C)CC(CN)C(C)(C)O1 | CC1(C)CC(CNc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)C(C)(C)O1 | BRD4 | 1 |
267,354,140 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1[N+](=O)[O-] | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(Nc4ccc([N+](=O)[O-])c(C)n4)nc(N[C@H](CC(=O)N[Dy])Cc4ccc(Cl)c(Cl)c4)n3)ccc2[nH]1 | sEH | 1 |
289,154,014 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | Br.NCc1cccc(Br)n1 | Cc1nccnc1Nc1nc(NCc2cccc(Br)n2)nc(N2CCCC[C@@H]2C(=O)N[Dy])n1 | HSA | 1 |
131,167,658 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1nc(Nc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)ccc1Cl | sEH | 1 |
121,676,867 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCC2CCC(C(F)F)CC2)nc(NCC2(O)C3C4CC5C6C4CC3C6C52)n1 | sEH | 1 |
284,585,286 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)ccc(F)c1CN.Cl | COc1c(F)cc(N)cc1F | COc1c(F)cc(Nc2nc(NCc3c(F)ccc(F)c3OC)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)cc1F | BRD4 | 1 |
82,988,804 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cnc(N)cn1 | Nc1cnc(Cl)c(Cl)c1 | COC(=O)c1cnc(Nc2nc(NC[C@H]3CC[C@H](C(=O)N[Dy])CC3)nc(Nc3cnc(Cl)c(Cl)c3)n2)cn1 | sEH | 1 |
271,544,826 | O=C(O)C[C@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | NCc1nc2ccccc2s1 | COc1ccc(Nc2nc(NCc3nc4ccccc4s3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc([N+](=O)[O-])cc3)n2)cc1OC | BRD4 | 1 |
81,746,288 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCc3ncoc3C(C)(C)C)nc(NCC3CCC(C(=O)N[Dy])CC3)n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 1 |
83,352,845 | O=C(NC[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | CCn1cc2cc(N)ccc2n1 | CCn1cc2cc(Nc3nc(NCC4CC(=O)N(Cc5ccccc5)C4)nc(NC[C@H]4CC[C@H](C(=O)N[Dy])CC4)n3)ccc2n1 | sEH | 1 |
227,142,024 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1nnc(CN)c1C(F)F | COC(=O)c1cc(N)ccc1Cl | COC(=O)c1cc(Nc2nc(NCc3nnn(C)c3C(F)F)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)ccc1Cl | BRD4 | 1 |
42,302,267 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(Cn2ccnc2)cc1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | CS(=O)(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c1 | sEH | 1 |
191,537,952 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1ccc2c(c1)C(=O)CCC2 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4c(c3)C(=O)CCC4)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)c(F)c1 | BRD4 | 1 |
284,514,525 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | Nc1cc(Cl)c(O)c(Cl)c1 | CN1CCO[C@@H](CNc2nc(Nc3cc(Cl)c(O)c(Cl)c3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)[C@@H]1c1cnn(C)c1 | BRD4 | 1 |
247,601,239 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cl.Cl.NCc1nccn1-c1ccccc1 | COc1cncc(Nc2nc(NCc3nccn3-c3ccccc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)c1 | HSA | 1 |
29,202,579 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Nc1nc2ccc(Cl)cc2s1 | COc1c(F)ccc(C(=O)N[Dy])c1Nc1nc(Nc2nc3ccc(Cl)cc3s2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
187,249,279 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]c(=O)[nH]c2c1 | Nc1nncs1 | O=C(N[Dy])c1ccc(Nc2nc(Nc3ccc4[nH]c(=O)[nH]c4c3)nc(Nc3nncs3)n2)cc1[N+](=O)[O-] | HSA | 1 |
119,284,495 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NC4CCC(=O)CC4)nc(N[C@H](Cc4ccc(-c5ccccc5)cc4)C(=O)N[Dy])n3)ccc2[nH]1 | HSA | 1 |
6,535,735 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C#CCOc1ccc(CN)cc1.Cl | Cl.Cl.NCC(O)c1ccncc1 | C#CCOc1ccc(CNc2nc(NCC(O)c3ccncc3)nc(NC(CC=C)C(=O)N[Dy])n2)cc1 | HSA | 1 |
213,807,306 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1OC | Cl.NCc1cc(Br)no1 | COc1ccc(Nc2nc(NCc3cc(Br)no3)nc(Nc3cccc(I)c3C(=O)N[Dy])n2)cc1OC | BRD4 | 1 |
131,241,707 | O=C(N[C@H]1CC[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cncc(F)c1 | Cn1cc(C(F)F)c(CN)n1 | Cn1cc(C(F)F)c(CNc2nc(NCc3cncc(F)c3)nc(N[C@H]3CC[C@@H](C(=O)N[Dy])C3)n2)n1 | sEH | 1 |
25,958,362 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | Nc1ccc(Cn2ccnc2)cc1 | COc1ccc2nnc(CN)n2n1 | COc1ccc2nnc(CNc3nc(Nc4ccc(Cn5ccnc5)cc4)nc(N(C)[C@@H](CC4CCCCC4)C(=O)N[Dy])n3)n2n1 | HSA | 1 |
282,631,295 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Cl.NCC1CCOCC12CCCC2 | N=C(CCCN)Nc1nc(NCC2CCOCC23CCCC3)nc(N2CSC[C@H]2C(=O)N[Dy])n1 | sEH | 1 |
61,289,862 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(F)c1CN | CC(CCN)S(C)=O | COc1cccc(F)c1CNc1nc(NCCC(C)S(C)=O)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | BRD4 | 1 |
128,339,916 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cc1ccc(N)c(Cl)n1 | Cc1ccc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 1 |
207,418,417 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Cc1ccc(N)cc1Br | Cc1ccc(Nc2nc(Nc3cnccc3C)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)cc1Br | HSA | 1 |
52,588,438 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(Nc2cncc(OC)c2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1 | HSA | 1 |
293,947,167 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCCS(=O)Cc2ccccc2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1 | BRD4 | 1 |
246,105,429 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2cccc(-n3cncn3)c2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | BRD4 | 1 |
207,447,399 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | CC(O)CCN | Cc1nnc(CCCNc2nc(NCCC(C)O)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)s1 | BRD4 | 1 |
82,654,709 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | CN(C)c1cccnc1CN | CN(C)c1cccnc1CNc1nc(NCC2CCC(C(=O)N[Dy])CC2)nc(Nc2ccc3[nH]ncc3c2)n1 | sEH | 1 |
104,369,789 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | COC(=O)c1c[nH]nc1N | COC(=O)c1c[nH]nc1Nc1nc(Nc2cc(N3CCCC3)ccn2)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 1 |
82,599,026 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Nc1cc(F)ccn1 | O=C1NC(Cc2ccc(Nc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(Nc4cc(F)ccn4)n3)cc2)CO1 | sEH | 1 |
268,464,663 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Nc1nc(F)nc2nc[nH]c12 | Cn1cncc1CNc1nc(Nc2nc(F)nc3nc[nH]c23)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | BRD4 | 1 |
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