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 |
|---|---|---|---|---|---|---|
290,405,034 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C1NC(=O)[C@H](CCCNc2nc(NCc3nc4c(F)c(F)ccc4[nH]3)nc(N3CC[C@@H]3C(=O)N[Dy])n2)N1 | BRD4 | 0 |
240,122,214 | O=C(O)CNC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | Cl.NCc1cccc2cc[nH]c12 | Cc1nccn1-c1ncccc1CNc1nc(NCC(=O)N[Dy])nc(NCc2cccc3cc[nH]c23)n1 | BRD4 | 0 |
17,527,595 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CCN(CCCN)S(C)(=O)=O | Cl.NCC1CC(CC(N)=O)CO1 | CCN(CCCNc1nc(NCC2CC(CC(N)=O)CO2)nc(NC(CC(C)C)C(=O)N[Dy])n1)S(C)(=O)=O | sEH | 0 |
228,335,818 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1C[C@@H]2O[C@H]1[C@H]1C[C@H]12 | COC(=O)Cc1nc(N)sc1C | COC(=O)Cc1nc(Nc2nc(NC[C@@H]3C[C@@H]4O[C@H]3[C@H]3C[C@H]34)nc(Nc3nc4ncc(CNc5ccc(C(=O)N[Dy])cc5)nc4c(=O)[nH]3)n2)sc1C | HSA | 0 |
142,241,361 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | Nc1nccc(=O)[nH]1 | O=C(NCCNc1nc(Nc2nccc(=O)[nH]2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1)c1ccn[nH]1 | BRD4 | 0 |
44,245,808 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ncon1 | Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2ncon2)nc(Nc2nc(-c3ccc(Cl)c(Cl)c3)cs2)n1)C(=O)N[Dy] | sEH | 0 |
283,993,633 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(C2CC2)CCCO1 | Nc1ccc2c(c1)CC(=O)N2 | O=C1Cc2cc(Nc3nc(NCC4(C5CC5)CCCO4)nc(N4[C@H](C(=O)N[Dy])C[C@@H]5CCCC[C@@H]54)n3)ccc2N1 | HSA | 0 |
101,600,339 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cccc(N)n1 | Cc1ccc(CN)nc1C.Cl.Cl | COc1cccc(Nc2nc(NCc3ccc(C)c(C)n3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)n1 | sEH | 0 |
35,285,955 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | Cc1cnc(Cl)nc1N | Cc1nc(CN)sc1C | COc1ccc(C[C@H](Nc2nc(NCc3nc(C)c(C)s3)nc(Nc3nc(Cl)ncc3C)n2)C(=O)N[Dy])cc1OC | BRD4 | 0 |
205,701,970 | O=C(Nc1ccc([N+](=O)[O-])cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc2cccnc2c2ncccc12 | NCc1ccc(C(=O)N2CCCC2)cc1 | O=C(N[Dy])c1cc([N+](=O)[O-])ccc1Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2cc3cccnc3c3ncccc23)n1 | HSA | 0 |
2,555,846 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)ncc1[N+](=O)[O-] | Nc1nc[nH]n1 | C#CC[C@@](C)(Nc1nc(Nc2cc(C)c([N+](=O)[O-])cn2)nc(Nc2nc[nH]n2)n1)C(=O)N[Dy] | sEH | 0 |
36,085,914 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CCSCCN.Cl | Nc1ncc([N+](=O)[O-])cn1 | CCSCCNc1nc(Nc2ncc([N+](=O)[O-])cn2)nc(Nc2ccc(OC)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
289,038,046 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)o1.Cl | N#Cc1cnc2c(C#N)cnn2c1N | CSc1ccc(CNc2nc(Nc3c(C#N)cnc4c(C#N)cnn34)nc(N3CCCC[C@@H]3C(=O)N[Dy])n2)o1 | HSA | 0 |
267,170,691 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | COC(=O)c1cc(N)cc(O)c1 | COC(=O)c1cc(O)cc(Nc2nc(NCc3cc4c(cc3OC)OCO4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)c1 | BRD4 | 0 |
87,542,934 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)c(Cl)n1 | Nc1ccc2c(c1)oc1ccccc12 | Cc1ccc(Nc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(N[C@@H](C/C=C/c3ccccc3)C(=O)N[Dy])n2)c(Cl)n1 | BRD4 | 0 |
258,352,703 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | CN1CCN(C(=O)CCN)CC1 | CN1CCN(C(=O)CCN)CC1 | CN1CCN(C(=O)CCNc2nc(NCCC(=O)N3CCN(C)CC3)nc(N[C@H](CC(=O)N[Dy])c3cccc(Cl)c3)n2)CC1 | sEH | 0 |
263,087,989 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cc1nc(CCN)sc1C | Cc1nc(CCNc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)sc1C | HSA | 0 |
150,417,399 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(CCCCN)OCCO1 | Cc1cc(N)nn1C | Cc1cc(Nc2nc(NCCCCC3(C)OCCO3)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)nn1C | BRD4 | 0 |
203,195,218 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | Cl.NCCCNC(=O)C1CCC1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCCCNC(=O)C2CCC2)nc(NCC2(F)CCCCC2)n1 | HSA | 0 |
106,975,675 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC1(C(F)(F)CN)CCOCC1.Cl | Nc1cccnc1Cl | COC1(C(F)(F)CNc2nc(Nc3cccnc3Cl)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)CCOCC1 | HSA | 0 |
48,017,957 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | CC1=CCN(CCN)CC1.Cl.Cl | Nc1cccc(OCc2ccccc2)c1 | CC1=CCN(CCNc2nc(Nc3cccc(OCc4ccccc4)c3)nc(Nc3c(Br)cc(C)cc3C(=O)N[Dy])n2)CC1 | sEH | 0 |
248,286,224 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | COc1ccc2nc(N)sc2c1 | COc1ccc2nc(Nc3nc(Nc4cccc(CN5CCCCC5)c4)nc(N[C@@H](CC(=O)N[Dy])Cc4ccc(Cl)cc4Cl)n3)sc2c1 | sEH | 0 |
151,730,741 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | CC(C)(C#N)c1ccc(N)cc1 | COc1nc(Cl)ncc1Nc1nc(Nc2ccc(C(C)(C)C#N)cc2)nc(Nc2c(F)cccc2C(=O)N[Dy])n1 | sEH | 0 |
293,005,656 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cnccn1 | Nc1n[nH]c2ncccc12 | O=C(N[Dy])[C@H]1C[C@H](O)CN1c1nc(Nc2cnccn2)nc(Nc2n[nH]c3ncccc23)n1 | BRD4 | 0 |
55,790,055 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | COCc1ccc(N)cc1 | Cl.Cl.NCc1ccc2ccccc2n1 | COCc1ccc(Nc2nc(NCc3ccc4ccccc4n3)nc(NC(CC(=O)N[Dy])c3ccc(C)cc3)n2)cc1 | BRD4 | 0 |
227,298,427 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | Nc1ccc2cc(Br)ccc2c1 | Cn1ccc2cc(Nc3nc(Nc4ccc5cc(Br)ccc5c4)nc(Nc4nc5ccc(C(=O)N[Dy])cc5s4)n3)ccc21 | HSA | 0 |
123,506,815 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | Nc1cc(-c2ccccc2)[nH]n1 | Cc1ccc2cccc(Nc3nc(Nc4cc(-c5ccccc5)[nH]n4)nc(N[C@H](Cc4ccc(F)c(F)c4)C(=O)N[Dy])n3)c2n1 | HSA | 0 |
222,706,919 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | CC(CN)c1nccs1 | Cc1sc(Nc2nc(NCC(C)c3nccs3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)c(C#N)c1C | sEH | 0 |
21,388,261 | CCCCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cn1ccnc1N | Cl.Cl.NCCN1CCS(=O)CC1 | CCCCC(Nc1nc(NCCN2CCS(=O)CC2)nc(Nc2nccn2C)n1)C(=O)N[Dy] | HSA | 0 |
89,197,626 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNC2=O | Cl.Cl.NCC#Cc1cccnc1 | O=C1NCc2cc(Nc3nc(NCC#Cc4cccnc4)nc(N[C@@H](CC4CC4)C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
201,807,962 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | Cn1ncc(C#N)c1N | COc1cc2c(cc1CNc1nc(Nc3ccc(F)cc3C(=O)N[Dy])nc(Nc3c(C#N)cnn3C)n1)OCO2 | sEH | 0 |
212,229,497 | O=C(Nc1cccc(Cl)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | NCc1ccc(NC(=O)c2ccco2)cc1 | O=C(Nc1ccc(CNc2nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])nc(Nc3cccc(Cl)c3C(=O)N[Dy])n2)cc1)c1ccco1 | sEH | 0 |
5,391,979 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | Nc1ccc(-n2cccc2)cc1 | C#CC[C@H](Nc1nc(Nc2ccc(-n3cccc3)cc2)nc(Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)n1)C(=O)N[Dy] | HSA | 0 |
86,950,529 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(C(=O)N2CCOCC2)cc1 | COC(=O)c1nccnc1N | COC(=O)c1nccnc1Nc1nc(Nc2ccc(C(=O)N3CCOCC3)cc2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
26,359,805 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC1(CN)CCC1 | COC(=O)c1cc(Cl)nc(Cl)c1N | COC(=O)CC(Nc1nc(NCC2(OC)CCC2)nc(Nc2c(C(=O)OC)cc(Cl)nc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
157,397,070 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(NCc4nc5cnccc5s4)nc(Nc4cc(Br)c(Cl)cc4C(=O)N[Dy])n3)CC(=O)N2C)cnn1C | BRD4 | 0 |
135,250,563 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCO[C@@H](CN)[C@@H]1c1cnn(C)c1 | CC(=O)c1ccc(N)c(F)c1 | CC(=O)c1ccc(Nc2nc(NC[C@@H]3OCCN(C)[C@H]3c3cnn(C)c3)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)c(F)c1 | BRD4 | 0 |
115,082,207 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | Cl.NCCC(=O)NCc1ccccc1 | Cn1nccc1CNc1nc(NCCC(=O)NCc2ccccc2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1 | sEH | 0 |
197,526,875 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | NCc1ccc(Oc2cccnc2)c(F)c1 | Cc1c(Br)cncc1CNc1nc(NCc2ccc(Oc3cccnc3)c(F)c2)nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)n1 | sEH | 0 |
270,300,592 | O=C(O)C[C@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Nc1cnc(Cl)cc1Cl | CCOC(=O)c1csc(Nc2nc(Nc3cnc(Cl)cc3Cl)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)n1 | HSA | 0 |
241,323,350 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | NCC1CCC2CC2C1 | O=C(COC[C@H]1CCCN1c1nc(NCC2CCC3CC3C2)nc(NCC2(F)CCOC2)n1)N[Dy] | sEH | 0 |
226,799,896 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccnc(N)c1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | COC(=O)c1ccnc(Nc2nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)c1 | HSA | 0 |
268,551,211 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)NC1CCC1 | Nc1ncnc2[nH]ncc12 | O=C(C[C@H](Cc1ccc(Cl)cc1)Nc1nc(NCC(=O)NC2CCC2)nc(Nc2ncnc3[nH]ncc23)n1)N[Dy] | HSA | 0 |
56,124,957 | Cc1ccc(C(CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.NCC1CC(C(N)=O)=NO1 | Nc1ncc(Cl)c(Cl)n1 | Cc1ccc(C(CC(=O)N[Dy])Nc2nc(NCC3CC(C(N)=O)=NO3)nc(Nc3ncc(Cl)c(Cl)n3)n2)cc1 | BRD4 | 0 |
248,160 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cl.NCCN1CCCS1(=O)=O | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCN2CCCS2(=O)=O)nc(Nc2cc(Cl)c(F)cc2OC)n1 | BRD4 | 0 |
166,007,871 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)n2)c1C | BRD4 | 0 |
147,367,222 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)nc1 | Cl.NCc1ncon1 | COc1cnc(Nc2nc(NCc3ncon3)nc(Nc3c(Cl)cccc3C(=O)N[Dy])n2)nc1 | HSA | 0 |
277,419,705 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | Cl.Cl.NCc1ncccc1F | Cn1nccc1CNc1nc(NCc2ncccc2F)nc(N2Cc3ccccc3C[C@@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
293,948,910 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ccccc2)cn1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(Nc2ccc(-c3ccccc3)cn2)nc(N2Cc3ccccc3C[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
233,104,533 | O=C(O)C1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | Nc1ccc2nccnc2c1 | O=C(N[Dy])C1CCCN1c1nc(Nc2ccc3nccnc3c2)nc(Nc2nc(F)cc(F)n2)n1 | BRD4 | 0 |
85,431,709 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.N=C(N)CCCN | Nc1n[nH]c2cc(F)ccc12 | N=C(CCCN)Nc1nc(Nc2n[nH]c3cc(F)ccc23)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 0 |
66,273,843 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ccc(Cn2ccnc2)cc1 | Nc1nc(Cl)c2[nH]cnc2n1 | N#Cc1ccc(C[C@H](CC(=O)N[Dy])Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3nc(Cl)c4[nH]cnc4n3)n2)cc1 | BRD4 | 0 |
206,464,252 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCCCC1 | NCc1ccccc1N1CCOCC1 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCc4ccccc4N4CCOCC4)nc(NCC4(F)CCCCC4)n3)ccc2c1 | HSA | 0 |
214,317,602 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCN1CCC2(C1)OCCO2 | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(NCCN2CCC3(C2)OCCO3)nc(Nc2cccc(I)c2C(=O)N[Dy])n1 | sEH | 0 |
71,079,010 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | COc1ccc(CN)cc1C#N.Cl | Nc1ccc2c(c1)oc1ccccc12 | COc1ccc(CNc2nc(Nc3ccc4c(c3)oc3ccccc34)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)cc1C#N | HSA | 0 |
293,671,457 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | NCC1CN2CCN1CC2 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCCCOc2cccc(F)c2)nc(NCC2CN3CCN2CC3)n1 | sEH | 0 |
68,510,943 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc2c(c1)COC2=O | NCC1(c2ccc3c(c2)OCO3)CCCCC1 | N#Cc1ccc(Nc2nc(NCC3(c4ccc5c(c4)OCO5)CCCCC3)nc(Nc3ccc4c(c3)COC4=O)n2)c(C(=O)N[Dy])c1 | BRD4 | 0 |
19,311,238 | CC(OC(C)(C)C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NC[C@@H]1C[C@@H]2C=C[C@H]1C2 | Nc1cccc(N2CCOCC2)c1 | CC(OC(C)(C)C)C(Nc1nc(NC[C@@H]2C[C@@H]3C=C[C@H]2C3)nc(Nc2cccc(N3CCOCC3)c2)n1)C(=O)N[Dy] | HSA | 0 |
203,371,905 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | CC1(F)CCN(CCN)C1.Cl.Cl | CC1(F)CCN(CCNc2nc(NCC(O)COc3ccccc3Br)nc(Nc3ccc(I)cc3C(=O)N[Dy])n2)C1 | BRD4 | 0 |
112,343,115 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.NCCN1CCCS1(=O)=O | CCSCCNc1nc(NCCN2CCCS2(=O)=O)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | BRD4 | 0 |
250,965,055 | O=C(O)C[C@@H](Cc1ccc([N+](=O)[O-])cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(C#N)cc1N | Cc1cc(N)nn1C | Cc1ccc(C#N)cc1Nc1nc(Nc2cc(C)n(C)n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc([N+](=O)[O-])cc2)n1 | HSA | 0 |
39,548,138 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | C[Si](C)(C)C#Cc1ccc(N)cn1 | Nc1ncnc2c1ncn2C1CCCCO1 | COc1cccc(Nc2nc(Nc3ccc(C#C[Si](C)(C)C)nc3)nc(Nc3ncnc4c3ncn4C3CCCCO3)n2)c1C(=O)N[Dy] | sEH | 0 |
267,034,929 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | NCc1cccnc1N1CCC(C(N)=O)CC1 | CCOC(CNc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1)CN(C)C | BRD4 | 0 |
130,195,187 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1(F)CCOC1 | COc1ncccc1N | COc1ncccc1Nc1nc(NCC2(F)CCOC2)nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
288,584,366 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCCCO2 | COC(CN)C1CCCOC1 | COC(CNc1nc(Nc2ccc3c(c2)OCCCO3)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1)C1CCCOC1 | sEH | 0 |
243,178,296 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1c(F)cc(N)cc1F | COc1ccc(OC)c(N)c1 | COc1ccc(OC)c(Nc2nc(Nc3cc(F)c(OC)c(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Br)cc3)n2)c1 | BRD4 | 0 |
1,369,448 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cccc(-c2cc(N)on2)c1 | NCc1ccc(F)nc1 | C#CC[C@@H](Nc1nc(NCc2ccc(F)nc2)nc(Nc2cc(-c3cccc(OC)c3)no2)n1)C(=O)N[Dy] | sEH | 0 |
78,818,699 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1[N+](=O)[O-] | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2cc(C)c([N+](=O)[O-])cn2)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | sEH | 0 |
31,106,380 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.NCCC[C@@H]1NC(=O)NC1=O | COc1ccc(N)cc1OC | COc1cc(C(=O)N[Dy])c(Nc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(Nc3ccc(OC)c(OC)c3)n2)cn1 | HSA | 0 |
115,009,939 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cl.NCC1(OCCO)CCS(=O)(=O)C1 | O=C(N[Dy])[C@@H](Nc1nc(NCCS(=O)(=O)c2ccc(Cl)cc2)nc(NCC2(OCCO)CCS(=O)(=O)C2)n1)c1ccsc1 | HSA | 0 |
267,855,617 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(OC(F)F)cc1 | CN1CCN(C(=O)CCN)CC1 | CN1CCN(C(=O)CCNc2nc(Nc3ccc(OC(F)F)cc3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)CC1 | sEH | 0 |
31,729,977 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | CN(C)C1(CN)CCSC1 | NCCS(=O)Cc1ccccc1 | COc1cc(Nc2nc(NCCS(=O)Cc3ccccc3)nc(NCC3(N(C)C)CCSC3)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
138,693,408 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1Br | NCc1cccnc1OC(F)F | Cc1c(Br)cccc1Nc1nc(NCc2cccnc2OC(F)F)nc(Nc2c(C(=O)N[Dy])ccc3ccccc23)n1 | BRD4 | 0 |
91,640,135 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCSC1CCC1(O)CN | Cl.NCCS(=O)(=O)Nc1ccccc1 | CCSC1CCC1(O)CNc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(N[C@@H](Cc2cc(F)c(F)c(F)c2)C(=O)N[Dy])n1 | sEH | 0 |
121,079,848 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Nc1nccc2cccnc12 | CN1CCN(CCNc2nc(Nc3nccc4cccnc34)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)CC1 | HSA | 0 |
274,836,175 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | COc1cnc(N)cn1 | Cl.NCc1nc(-c2ccco2)n[nH]1 | COc1cnc(Nc2nc(NCc3nc(-c4ccco4)n[nH]3)nc(N[C@@H](CC(=O)N[Dy])c3cccc(Cl)c3Cl)n2)cn1 | HSA | 0 |
208,703,152 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Nc1nccc(=O)[nH]1 | O=C(NCCNc1nc(Nc2nccc(=O)[nH]2)nc(Nc2cccc(Br)c2C(=O)N[Dy])n1)c1ccc(Cl)cc1 | HSA | 0 |
188,667,984 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | NCC1CCC(F)(F)CC1 | COC(=O)c1ccc(Nc2nc(NCC3CCC(F)(F)CC3)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)cc1OC | BRD4 | 0 |
274,587,708 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CC(C)(CN)CCC#N | Nc1ncnc2[nH]cnc12 | CC(C)(CCC#N)CNc1nc(Nc2ncnc3[nH]cnc23)nc(N[C@@H](CC(=O)N[Dy])c2cccc(Cl)c2Cl)n1 | BRD4 | 0 |
6,563,830 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C#N)c1ccc(N)cc1 | Cl.Cl.NCC1(c2ccncc2)CC1 | C=CCC(Nc1nc(NCC2(c3ccncc3)CC2)nc(Nc2ccc(C(C)(C)C#N)cc2)n1)C(=O)N[Dy] | HSA | 0 |
30,040,611 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Nc1cnc(Cl)c(Cl)c1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCCc2c[nH]c3cc(Cl)ccc23)nc(Nc2cnc(Cl)c(Cl)c2)n1 | BRD4 | 0 |
8,006,177 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(N)on1 | Cl.NCC(F)(F)C(N)=O | C=CCC[C@@H](Nc1nc(NCC(F)(F)C(N)=O)nc(Nc2cc(C)no2)n1)C(=O)N[Dy] | sEH | 0 |
141,800,580 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | Nc1nc(Cl)c2cc[nH]c2n1 | COC(=O)c1cc(F)c(F)cc1Nc1nc(Nc2nc(Cl)c3cc[nH]c3n2)nc(Nc2c(C(=O)N[Dy])cnn2CCO)n1 | BRD4 | 0 |
206,362,390 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | CC(C)(C)c1ocnc1CN.Cl | Cc1sc(C)c(CNc2nc(NCc3ncoc3C(C)(C)C)nc(Nc3ccc4cc(C(=O)N[Dy])ccc4c3)n2)c1Br | HSA | 0 |
218,057,058 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(c2ccc(N)cc2F)CC1 | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | CN1CCN(c2ccc(Nc3nc(NC[C@@H]4CCO[C@@H]4c4nc(C5CC5)no4)nc(Nc4ccnc(C(=O)N[Dy])c4)n3)cc2F)CC1 | BRD4 | 0 |
233,513,808 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cc1cc(N)ccn1 | CS(=O)(=O)CC1(CN)CCOCC1.Cl | Cc1cc(Nc2nc(NCC3(CS(C)(=O)=O)CCOCC3)nc(N3CCC(C(=O)N[Dy])C3)n2)ccn1 | BRD4 | 0 |
186,878,883 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NCC3CNC(=O)C3)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)c(Br)n1 | BRD4 | 0 |
159,399,116 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(=O)oc2cc(N)ccc12 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Cc1cc(=O)oc2cc(Nc3nc(NCc4ccc(-c5nnn[nH]5)cc4)nc(Nc4cc(Br)cc(C(=O)N[Dy])c4)n3)ccc12 | sEH | 0 |
288,150,155 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1c(CN)n[nH]c1=O | NCc1cn2cccc(F)c2n1 | Cn1c(CNc2nc(NCc3cn4cccc(F)c4n3)nc(N3C4CCCCC4C[C@@H]3C(=O)N[Dy])n2)n[nH]c1=O | sEH | 0 |
167,837,095 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | N#Cc1ccnc(N)c1 | CC(CNc1nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)nc(Nc2cc(C#N)ccn2)n1)S(N)(=O)=O | HSA | 0 |
58,696,753 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Nc1ccc2c(c1)CCC2=O | CCS(=O)(=O)N1CC(CN)C1.Cl | CCS(=O)(=O)N1CC(CNc2nc(Nc3ccc4c(c3)CCC4=O)nc(Nc3ccc(C)cc3C(=O)N[Dy])n2)C1 | HSA | 0 |
200,461,292 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | CS(=O)(=O)c1ccc(N)cc1F | CS(=O)(=O)c1ccc(Nc2nc(Nc3ccc(Cl)nc3C(=O)N[Dy])nc(Nc3noc4ccc(F)cc34)n2)cc1F | sEH | 0 |
162,315,769 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nccnc1Br | Nc1ccc2nsnc2c1 | O=C(N[Dy])c1ncc(Br)cc1Nc1nc(Nc2ccc3nsnc3c2)nc(Nc2nccnc2Br)n1 | HSA | 0 |
286,094,644 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | NCC(c1cccc(F)c1)N1CCOCC1 | NC(=O)c1cc(CNc2nc(NCC(c3cccc(F)c3)N3CCOCC3)nc(N3Cc4ccccc4C[C@H]3C(=O)N[Dy])n2)ccn1 | HSA | 0 |
61,069,873 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(CN)S(N)(=O)=O.Cl | COC(=O)c1c[nH]c(C(=O)OC)c1N | COC(=O)c1c[nH]c(C(=O)OC)c1Nc1nc(NCC(C)S(N)(=O)=O)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | HSA | 0 |
273,380,722 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccsc1.O=C(O)C(=O)O | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(Nc3ccsc3)nc(N[C@H](CC(=O)N[Dy])Cc3cccs3)n2)C1=O | HSA | 0 |
8,138 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | C=C(C)C(=O)NCCN.Cl | NCc1cc(C(F)F)on1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCNC(=O)C(=C)C)nc(NCc2cc(C(F)F)on2)n1 | sEH | 0 |
193,307,059 | O=C(Nc1ccc(C(=O)O)cc1OC(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | N#Cc1cnc2c(C#N)cnn2c1N | N#Cc1cnc2c(C#N)cnn2c1Nc1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2ccc(C(=O)N[Dy])cc2OC(F)(F)F)n1 | HSA | 0 |
152,455,076 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)nc1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(Nc3cnc(Cl)nc3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)CCC1 | sEH | 0 |
243,795,613 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | CN(Cc1ccco1)Cc1ccccc1CN | CN(Cc1ccco1)Cc1ccccc1CNc1nc(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | HSA | 0 |
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