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 |
|---|---|---|---|---|---|---|
1,601,754 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCc1cnsc1 | Cc1ccnc(Cl)c1N | C#CC[C@@H](Nc1nc(NCc2cnsc2)nc(Nc2c(C)ccnc2Cl)n1)C(=O)N[Dy] | BRD4 | 0 |
269,274,626 | O=C(O)C[C@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(N)ccc1C | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | COC(=O)c1cc(Nc2nc(NCC3CC(=O)N(Cc4ccccc4)C3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)ccc1C | sEH | 0 |
243,981,010 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(NCc2ccc(NC(=O)c3ccco3)cc2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1)N[Dy] | HSA | 0 |
100,882,380 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(NCc3cnc4n3CCOC4)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
224,563,400 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Nc1nc2nc[nH]c2c(=O)[nH]1 | CCSC1CCC1(O)CNc1nc(Nc2nc3nc[nH]c3c(=O)[nH]2)nc(Nc2nc(Cl)ccc2C(=O)N[Dy])n1 | sEH | 0 |
278,085,213 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COc1ccc(N)cn1 | Cl.Cl.NCC1CCN(C(N)=O)C1 | COc1ccc(Nc2nc(NCC3CCN(C(N)=O)C3)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)cn1 | BRD4 | 0 |
40,177,889 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc2c(c1)CNC2=O | Cc1cccc(CCCN)n1 | COc1cccc(Nc2nc(NCCCc3cccc(C)n3)nc(Nc3ccc4c(c3)CNC4=O)n2)c1C(=O)N[Dy] | sEH | 0 |
209,105,843 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | N#Cc1ccsc1N | N#Cc1ccsc1Nc1nc(Nc2ccsc2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1 | sEH | 0 |
119,371,911 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCCc3cc(Br)c(Br)s3)nc(N[C@H](Cc3ccc(-c4ccccc4)cc3)C(=O)N[Dy])n2)cc(Cl)n1 | BRD4 | 0 |
281,696,035 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccccc1F | Nc1ccc(Cl)nc1Cl | O=C(NCCNc1nc(Nc2ccc(Cl)nc2Cl)nc(N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)N[Dy])n1)c1ccccc1F | HSA | 0 |
69,274,697 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(N[C@@H](CC(=O)N[Dy])c3ccc(C#N)cc3)n2)nc1C | sEH | 0 |
21,928,718 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | CN(C)c1ncccc1CN.Cl.Cl | Cc1cccc(N)c1Cl | CCOc1cc(Nc2nc(NCc3cccnc3N(C)C)nc(Nc3cccc(C)c3Cl)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
103,285,995 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCCCc1cc(=O)[nH][nH]1 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(NCCCc2cc(=O)[nH][nH]2)nc(Nc2cc3cccnc3c3ncccc23)n1 | BRD4 | 0 |
767,481 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | Cl.NCCNC(=O)c1ccn[nH]1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCNC(=O)c2ccn[nH]2)nc(NCCC2CSC2)n1 | BRD4 | 0 |
234,132,889 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1cccc2[nH]ccc12 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4cccc5[nH]ccc45)nc(N4CCC(C(=O)N[Dy])C4)n3)sc2c1 | HSA | 0 |
188,012,555 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)C1CCOCC1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | O=C(N[Dy])c1ccc(Nc2nc(NCCS(=O)(=O)C3CCOCC3)nc(NCc3nc(-c4ccco4)n[nH]3)n2)cc1 | sEH | 0 |
205,822,943 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | NCC1(O)CC1 | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCC2(O)CC2)nc(Nc2ccccc2-c2nnn[nH]2)n1 | sEH | 0 |
34,025,143 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1cc2c(cc1CN)OCO2 | Cc1c(N)cccc1F | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCc3cc4c(cc3OC)OCO4)nc(Nc3cccc(F)c3C)n2)c1 | HSA | 0 |
159,115,698 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)Oc1ccc(Cl)cc1 | Nc1[nH]c(=O)ncc1F | CC(CNc1nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)nc(Nc2[nH]c(=O)ncc2F)n1)Oc1ccc(Cl)cc1 | BRD4 | 0 |
242,900,946 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Nc1nc(Cl)ccc1Cl | Cl.NCC1Cc2ccccc2NC1=O | O=C(COc1cccc(-c2csc(Nc3nc(NCC4Cc5ccccc5NC4=O)nc(Nc4nc(Cl)ccc4Cl)n3)n2)c1)N[Dy] | BRD4 | 0 |
97,330,214 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(C(C)C)n1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | Cc1cc(Nc2nc(Nc3cc(Cl)c([N+](=O)[O-])cn3)nc(N[C@@H](Cc3ccc(F)c(F)c3)C(=O)N[Dy])n2)n(C(C)C)n1 | sEH | 0 |
101,036,271 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | NCCS(=O)Cc1ccccc1 | O=C(N[Dy])[C@H](Cc1ccc(I)cc1)Nc1nc(NCCS(=O)Cc2ccccc2)nc(NCc2ccc3[nH]ccc3c2)n1 | BRD4 | 0 |
34,727,210 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc2c(c1)CCC2=O | Cl.Cl.NCCC(=O)Nc1ccncc1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCC(=O)Nc3ccncc3)nc(Nc3ccc4c(c3)CCC4=O)n2)c1 | sEH | 0 |
179,296,559 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(CNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)nc1C | sEH | 0 |
52,235,418 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1nc(-c2ccc(F)cc2)cs1 | Cl.NCC1CC2CC1C1CC21 | Cc1cc(C)c(Nc2nc(NCC3CC4CC3C3CC43)nc(Nc3nc(-c4ccc(F)cc4)cs3)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
200,215,485 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1c2c(cc3c1CCC3)CCC2 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2ccc(Cl)nc2C(=O)N[Dy])nc(Nc2c3c(cc4c2CCC4)CCC3)n1 | BRD4 | 0 |
250,448,665 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | C=C1CCC(CN)CC1.Cl | C=C1CCC(CNc2nc(Nc3ccc4c(c3)OCCCO4)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)CC1 | HSA | 0 |
288,179,644 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1C=CCC1 | NCC(O)c1ccc(Cl)s1.O=C(O)C(F)(F)F | O=C(N[Dy])[C@H]1CC2CCCCC2N1c1nc(NCC2C=CCC2)nc(NCC(O)c2ccc(Cl)s2)n1 | HSA | 0 |
171,985,638 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(Br)c1 | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(Nc3ccc([N+](=O)[O-])c(Br)c3)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
167,798,047 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(=O)SCCN.Cl | CC(CN)Sc1ccccc1 | CC(=O)SCCNc1nc(NCC(C)Sc2ccccc2)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | HSA | 0 |
10,792,508 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | Cn1ccc(S(=O)(=O)NCCN)c1 | C=CC[C@H](Nc1nc(NCCNS(=O)(=O)c2ccn(C)c2)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)C(=O)N[Dy] | sEH | 0 |
125,053,598 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)cnc1Cl | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])[C@@H](Cc1ccc(I)cc1)Nc1nc(NCC(F)(F)C2CC2)nc(Nc2cc(Cl)cnc2Cl)n1 | sEH | 0 |
278,358,917 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC(=O)NCc1ccncc1 | N#Cc1cncnc1N | N#Cc1cncnc1Nc1nc(NCC(=O)NCc2ccncc2)nc(Nc2ccc(CC(=O)N[Dy])cc2)n1 | sEH | 0 |
93,330,052 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | Nc1nccc(-c2cccnc2)n1 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC2(C3CC3)CCCO2)nc(Nc2nccc(-c3cccnc3)n2)n1 | HSA | 0 |
115,637 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | CCOC(=O)c1sc(N)nc1C | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2nc(C)c(C(=O)OCC)s2)nc(Nc2cccnc2C(=O)OCC)n1 | sEH | 0 |
196,904,163 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | O=C(N[Dy])c1cc(C(F)(F)F)ccc1Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1 | BRD4 | 0 |
233,567,888 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1cnc(CCN)s1.Cl.Cl | Nc1ccc2cn[nH]c2c1 | Cc1cnc(CCNc2nc(Nc3ccc4cn[nH]c4c3)nc(N3CCC(C(=O)N[Dy])C3)n2)s1 | sEH | 0 |
181,447,983 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCCN1C(=O)c2ccccc2C1=O | NCc1nc2c(s1)CCCCC2 | O=C(N[Dy])c1cc(Br)ccc1Nc1nc(NCCCCN2C(=O)c3ccccc3C2=O)nc(NCc2nc3c(s2)CCCCC3)n1 | BRD4 | 0 |
260,891,019 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Cl.Cl.NCc1cnsc1 | NCCNC(=O)c1cccnc1 | O=C(C[C@@H](Nc1nc(NCCNC(=O)c2cccnc2)nc(NCc2cnsc2)n1)c1cccs1)N[Dy] | BRD4 | 0 |
242,323,540 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cl.Cl.NCC1CCN(C(N)=O)C1 | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCC3CCN(C(N)=O)C3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)n1 | HSA | 0 |
181,206,838 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(F)ccc1N | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(Nc3ccc(F)cc3C)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)cc(OC)c1 | HSA | 0 |
276,455,109 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1N1CCOCC1 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | Cn1nccc1CN1C[C@@H](F)C[C@H]1CNc1nc(NCc2ccccc2N2CCOCC2)nc(N2CCC[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
30,243,906 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCc1cccs1 | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(NCc4cccs4)nc(Nc4cc(N)c(C(=O)N[Dy])cc4OC)n3)sc2c1 | BRD4 | 0 |
201,141,110 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1noc2ccc(F)cc12 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCc3noc4ccc(F)cc34)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)o1 | sEH | 0 |
212,162,471 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(-c2ccccc2)[nH]n1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | O=C(N[Dy])c1c(Cl)cccc1Nc1nc(NCc2cc(-c3ccccc3)[nH]n2)nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)n1 | sEH | 0 |
181,195,877 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C#N)cnc1N | NCc1cc(F)cc(F)c1 | Cc1cc(C#N)cnc1Nc1nc(NCc2cc(F)cc(F)c2)nc(Nc2ccc(Br)cc2C(=O)N[Dy])n1 | sEH | 0 |
102,209,724 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(CC2COC(=O)N2)cc1 | Nc1cc(Cl)nnc1Cl | O=C1NC(Cc2ccc(Nc3nc(Nc4cc(Cl)nnc4Cl)nc(N[C@@H](Cc4ccc([N+](=O)[O-])cc4)C(=O)N[Dy])n3)cc2)CO1 | BRD4 | 0 |
121,166,101 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Cc1[nH][nH]c(=O)c1CCN | COc1cc(CNc2nc(NCCc3c(C)[nH][nH]c3=O)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)c(Br)cn1 | HSA | 0 |
237,976,872 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Cl.Cl.NCC=Cc1cccnc1 | Nc1cc(F)cc(F)c1[N+](=O)[O-] | O=C(CC1(CNc2nc(NCC=Cc3cccnc3)nc(Nc3cc(F)cc(F)c3[N+](=O)[O-])n2)CCCCC1)N[Dy] | BRD4 | 0 |
107,889,410 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1ncc(Cl)nc1Cl | CC(C)(C)c1nnc(CNc2nc(Nc3ncc(Cl)nc3Cl)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)s1 | sEH | 0 |
246,291,482 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cl.NCC(=O)NC1CCC1 | CC1(CCCCNc2nc(NCC(=O)NC3CCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)OCCO1 | sEH | 0 |
175,599,587 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cncc(N)c1 | Nc1nc(Br)cn2ccnc12 | COC(=O)c1cncc(Nc2nc(Nc3cc(F)ccc3C(=O)N[Dy])nc(Nc3nc(Br)cn4ccnc34)n2)c1 | sEH | 0 |
211,646,975 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ccnc(N)c1 | Cn1ccc(N)n1 | COc1ccnc(Nc2nc(Nc3ccn(C)n3)nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)c1 | sEH | 0 |
173,557,326 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | CC(C)c1nc(N)sc1Br | Cc1c(CNc2nc(Nc3nc(C(C)C)c(Br)s3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)oc2ccc(F)cc12 | BRD4 | 0 |
162,444,241 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | CN1CC(CN)CC1=O | CCOC(CNc1nc(NCC2CC(=O)N(C)C2)nc(Nc2cc(C(=O)O)cc(C(=O)N[Dy])c2)n1)CN(C)C | HSA | 0 |
81,387,202 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | NCC1CCCn2ccnc21 | O=C(N[Dy])C1(Nc2nc(NCCC3OCCc4ccccc43)nc(NCC3CCCn4ccnc43)n2)CCc2ccccc21 | HSA | 0 |
202,209,793 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | Cl.NCc1ncon1 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2ncon2)nc(NCc2cnc3n2CCOC3)n1 | HSA | 0 |
175,869,858 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Nc1nc2c(s1)CCCC2 | O=C(N[Dy])c1ccc(F)cc1Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2nc3c(s2)CCCC3)n1 | BRD4 | 0 |
97,288,241 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | Cc1c(Br)cncc1CNc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
71,695,460 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1cc2cccnc2c2ncccc12 | Cc1cc(N)n[nH]1 | Cc1cc(Nc2nc(Nc3cc4cccnc4c4ncccc34)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)n[nH]1 | sEH | 0 |
259,224,718 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1cncc(Cl)n1 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2cncc(Cl)n2)nc(N[C@H](CC(=O)N[Dy])c2cccc(Cl)c2)n1 | HSA | 0 |
248,431,727 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ccc(O)c(N)c1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cc(C(C)(C)C)ccc2O)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | sEH | 0 |
7,479,762 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc([N+](=O)[O-])c(F)c1 | Cl.NCc1cc(=O)[nH]c2ccccc12 | C=CCC(Nc1nc(NCc2cc(=O)[nH]c3ccccc23)nc(Nc2ccc([N+](=O)[O-])c(F)c2)n1)C(=O)N[Dy] | BRD4 | 0 |
223,847,894 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | O=C(N[Dy])c1sc(Nc2nc(NCc3cn4cc(Br)ccc4n3)nc(Nc3ccc([N+](=O)[O-])c(C(F)(F)F)c3)n2)nc1C(F)(F)F | sEH | 0 |
251,348,931 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCCCN1CCCC1 | Cl.NCC1CCC2(CCC2)CO1 | O=C(C[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCCCN2CCCC2)nc(NCC2CCC3(CCC3)CO2)n1)N[Dy] | BRD4 | 0 |
279,019,068 | O=C(O)[C@@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | C#CCOc1ccc(CN)cc1.Cl | C#CCOc1ccc(CNc2nc(NCC(CN(C)C)OCC)nc(N3CCCC[C@H]3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
81,103,751 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCn1cnc2ccsc2c1=O | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCCn3cnc4ccsc4c3=O)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)n1 | sEH | 0 |
243,804,167 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ccc1F | Nc1ccc2nccnc2c1 | O=C(C[C@@H](Cc1ccc(Br)cc1)Nc1nc(Nc2ccc3nccnc3c2)nc(Nc2cc(Cl)ccc2F)n1)N[Dy] | sEH | 0 |
275,371,708 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | NCc1cccnc1N1CCC(C(N)=O)CC1 | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(NCc3cccnc3N3CCC(C(N)=O)CC3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)[nH]n1 | HSA | 0 |
240,265,638 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(NCCC3CC3)nc(NCC(=O)N[Dy])n2)c1 | BRD4 | 0 |
195,162,019 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CN(CCN)C1CCOCC1 | NCc1nccs1 | CN(CCNc1nc(NCc2nccs2)nc(Nc2ccc(C(=O)N[Dy])nc2)n1)C1CCOCC1 | HSA | 0 |
13,519,661 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nnc(CCCN)s1.Cl | NCc1cnc(N2CCOCC2)c(F)c1 | Cc1nnc(CCCNc2nc(NCc3cnc(N4CCOCC4)c(F)c3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)s1 | sEH | 0 |
4,928,369 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCCC2(CCC2)C1O | Cc1cc(N)n(C(C)C)n1 | C#CC[C@H](Nc1nc(NCC2CCCC3(CCC3)C2O)nc(Nc2cc(C)nn2C(C)C)n1)C(=O)N[Dy] | sEH | 0 |
232,080,276 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(=O)c1ccc(N)c(F)c1 | N#Cc1nc[nH]c1N | CC(=O)c1ccc(Nc2nc(Nc3[nH]cnc3C#N)nc(N3CCCC3C(=O)N[Dy])n2)c(F)c1 | BRD4 | 0 |
190,870,412 | O=C(Nc1ccc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COC(CN)CC(N)=O.Cl | CCOC(=O)c1nnc(N)o1 | CCOC(=O)c1nnc(Nc2nc(NCC(CC(N)=O)OC)nc(Nc3ccc(C(=O)N[Dy])cc3F)n2)o1 | sEH | 0 |
259,041,928 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Nc1c2c(cc3c1CCC3)CCC2 | Cc1cc(C)nc(N)n1 | Cc1cc(C)nc(Nc2nc(Nc3c4c(cc5c3CCC5)CCC4)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)n1 | HSA | 0 |
170,918,627 | O=C(Nc1cc(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | CC(=O)c1cccc(N)c1 | CC(=O)c1cccc(Nc2nc(Nc3ccc4c(c3)OCCCO4)nc(Nc3cc(Cl)nc(C(=O)N[Dy])c3Cl)n2)c1 | sEH | 0 |
178,715,936 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCC#N | Cl.NCc1cscc1C(F)(F)F | CC(C)(CCC#N)CNc1nc(NCc2cscc2C(F)(F)F)nc(Nc2cc3ccccc3cc2C(=O)N[Dy])n1 | sEH | 0 |
180,369,016 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | Nc1cccc(F)n1 | O=C(N[Dy])c1cc(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(Nc3cccc(F)n3)n2)ccc1Br | HSA | 0 |
226,520,055 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccccc1-c1nnn[nH]1 | Nc1cc(CO)ccn1 | O=C(N[Dy])c1ccc2[nH]c(Nc3nc(Nc4cc(CO)ccn4)nc(Nc4ccccc4-c4nnn[nH]4)n3)nc2c1 | BRD4 | 0 |
260,192,758 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Nc1ccc(Cl)nc1Cl | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(C[C@@H](Nc1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2ccc(Cl)nc2Cl)n1)c1cccc([N+](=O)[O-])c1)N[Dy] | HSA | 0 |
100,334,484 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | CCOC(=O)c1cnc(Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
207,588,637 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cl.NC1CCC(=O)CC1 | O=C1CCC(Nc2nc(NCCC3CC4(CCC4)CO3)nc(Nc3cccc(-c4cccc(C(=O)N[Dy])c4)c3O)n2)CC1 | HSA | 0 |
169,232,599 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | N#Cc1nc[nH]c1N | Cc1cc(Nc2nc(Nc3cc(Cl)ccc3C(=O)N[Dy])nc(Nc3[nH]cnc3C#N)n2)ccc1O | HSA | 0 |
73,785,047 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC[C@@H]1CCC(=O)N1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(NC[C@@H]2CCC(=O)N2)nc(NC(CCc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
294,474,068 | [N-]=[N+]=NCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)c1cccc(N)c1 | NCc1nc2c(s1)CCCCC2 | CS(=O)(=O)c1cccc(Nc2nc(NCc3nc4c(s3)CCCCC4)nc(N[C@@H](CCCN=[N+]=[N-])C(=O)N[Dy])n2)c1 | sEH | 0 |
46,471,351 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | CCn1nccc1CN | CCn1nccc1CNc1nc(Nc2ncccc2C#N)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2C)n1 | HSA | 0 |
44,007,975 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1nc(CN)ccc1C(C)O.Cl.Cl | Cl.Cn1cc(N)ccc1=O | Cc1nc(CNc2nc(Nc3ccc(=O)n(C)c3)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc3ccccc3)n2)ccc1C(C)O | BRD4 | 0 |
8,482,244 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)ccc1F | NCc1cccs1 | C=CCC[C@@H](Nc1nc(NCc2cccs2)nc(Nc2cc(Cl)ccc2F)n1)C(=O)N[Dy] | sEH | 0 |
248,812,238 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccnc(N)c1 | Cc1cc(C)c(CN)c(=O)[nH]1.Cl | Cc1ccnc(Nc2nc(NCc3c(C)cc(C)[nH]c3=O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c1 | sEH | 0 |
171,115,334 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | Nc1nc2ccc(Cl)cc2s1 | CC1(C)CC(CCNc2nc(Nc3nc4ccc(Cl)cc4s3)nc(Nc3cc(Cl)ncc3C(=O)N[Dy])n2)C(=O)N1 | sEH | 0 |
89,983,547 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc2n1CCOC2 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCc4cnc5n4CCOC5)nc(N[C@@H](CCC4CCCCC4)C(=O)N[Dy])n3)[C@H](O)C2)[nH]1 | sEH | 0 |
180,639,491 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | COC(=O)c1cc(N)ccc1C | COC(=O)c1cc(Nc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])n2)ccc1C | sEH | 0 |
88,574,212 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | CCC#CCN | CCC#CCNc1nc(Nc2cccc(F)c2C)nc(N[C@@H](CC2CC2)C(=O)N[Dy])n1 | HSA | 0 |
142,956,109 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | COc1cc(C#N)c(F)cc1Nc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(Nc2c(C(=O)N[Dy])sc3ncccc23)n1 | HSA | 0 |
19,067,476 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC(F)(F)C(N)=O | Nc1nccc(-c2cccnc2)n1 | CC(OC(C)(C)C)C(Nc1nc(NCC(F)(F)C(N)=O)nc(Nc2nccc(-c3cccnc3)n2)n1)C(=O)N[Dy] | HSA | 0 |
242,245,538 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCN)n2)cc1 | Cc1ccc(CN)nc1C.Cl.Cl | Cc1ccc(-c2cc(C(F)(F)F)nc(OCCNc3nc(NCc4ccc(C)c(C)n4)nc(Nc4nc(-c5cccc(OCC(=O)N[Dy])c5)cs4)n3)n2)cc1 | sEH | 0 |
234,912,798 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCc1noc(C2CCOCC2)n1 | Nc1nccc(-c2cccnc2)n1 | O=C(N[Dy])C1CN(c2nc(NCc3noc(C4CCOCC4)n3)nc(Nc3nccc(-c4cccnc4)n3)n2)C1 | BRD4 | 0 |
224,086,657 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | CC(C)(C)c1nnc(CN)s1.Cl | CC(C)(C)c1nnc(CNc2nc(NCC3(OCCO)CCC3)nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)n2)s1 | HSA | 0 |
20,810,842 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCOC(=O)c1csc(N)n1 | Cl.NCC(F)(F)C(N)=O | CCCCC(Nc1nc(NCC(F)(F)C(N)=O)nc(Nc2nc(C(=O)OCC)cs2)n1)C(=O)N[Dy] | HSA | 0 |
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