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 |
|---|---|---|---|---|---|---|
111,696,967 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CCOCC12CCCC2 | Nc1n[nH]c2c(F)c(F)ccc12 | O=C(N[Dy])[C@@H](Nc1nc(NCC2CCOCC23CCCC3)nc(Nc2n[nH]c3c(F)c(F)ccc23)n1)C1CC1 | HSA | 0 |
12,274,122 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cnc(N)cn1 | Cc1nc(N)ccc1Cl | COc1cnc(Nc2nc(Nc3ccc(Cl)c(C)n3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
109,784,554 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | Cc1cscc1CN | Cc1cscc1CNc1nc(Nc2cc(-c3cccc(Br)c3)no2)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1 | HSA | 0 |
65,490,949 | N#Cc1ccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CCON(C)C(=O)CN.Cl | NCc1cnns1 | CCON(C)C(=O)CNc1nc(NCc2cnns2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C#N)cc2)n1 | HSA | 0 |
41,564,339 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CNC(=O)COCCN.Cl | Nc1ccc2nccn2c1 | CNC(=O)COCCNc1nc(Nc2ccc3nccn3c2)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | sEH | 0 |
88,980,054 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CC1 | Nc1cc(F)cc(F)c1 | O=C(N[Dy])[C@H](CC1CC1)Nc1nc(NCC2(O)CC2)nc(Nc2cc(F)cc(F)c2)n1 | BRD4 | 0 |
122,532,920 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ncc[nH]1 | Nc1ccnc(Cl)n1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)cc1)Nc1nc(NCc2ncc[nH]2)nc(Nc2ccnc(Cl)n2)n1 | sEH | 0 |
230,603,776 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | Nc1ccccc1-c1nnn[nH]1 | O=C(N[Dy])c1nc(Br)cnc1Nc1nc(Nc2ccccc2-c2nnn[nH]2)nc(NC2COC2)n1 | HSA | 0 |
245,446,438 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSC1(CN)CCOCC1.Cl | Cc1cc(N)ccc1F | CSC1(CNc2nc(Nc3ccc(F)c(C)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)CCOCC1 | HSA | 0 |
174,244,078 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])c1cc(F)c(F)cc1Nc1nc(Nc2cnc(Br)cn2)nc(Nc2cnc(Cl)cc2Cl)n1 | HSA | 0 |
190,501,349 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cn1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])c1ccc(Nc2nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)nc(Nc3ccc(N4CCOCC4)cn3)n2)c(Cl)c1 | sEH | 0 |
23,439,831 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | Nc1ccc(F)c(C(F)(F)F)c1 | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCC2CC(CC(N)=O)CO2)nc(Nc2ccc(F)c(C(F)(F)F)c2)n1 | BRD4 | 0 |
143,975,827 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | Nc1n[nH]c2c(Cl)cc([N+](=O)[O-])cc12 | CNC(=O)c1ccc(Nc2nc(Nc3c(Cl)c(Cl)nc(C(=O)N[Dy])c3Cl)nc(Nc3n[nH]c4c(Cl)cc([N+](=O)[O-])cc34)n2)cc1F | HSA | 0 |
249,884,563 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(O)c(CN)n1.Cl.Cl | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | Cc1ccc(O)c(CNc2nc(NC[C@@H]3CCO[C@@H]3c3nc(C4CC4)no3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(I)cc3)n2)n1 | HSA | 0 |
272,807,229 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | Nc1cncnc1 | Cc1ncccc1Nc1nc(Nc2cncnc2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 0 |
137,599,260 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Cl.Cl.NCC#Cc1cccnc1 | Cc1c(Br)cncc1CNc1nc(NCC#Cc2cccnc2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | BRD4 | 0 |
30,711,737 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | COC(CN)C1CCCOC1 | NCC1CS(=O)(=O)c2ccccc21 | COc1cc(C(=O)N[Dy])c(Nc2nc(NCC3CS(=O)(=O)c4ccccc43)nc(NCC(OC)C3CCCOC3)n2)cn1 | sEH | 0 |
249,251,284 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | NCc1cnc(-c2ccccc2)o1 | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCc2cnc(-c3ccccc3)o2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1)N[Dy] | HSA | 0 |
27,857,763 | COC(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cc1sc(C)c(CN)c1Br.Cl | COC(=O)c1ccc(C(=O)N[Dy])c(Nc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(NCc3c(C)sc(C)c3Br)n2)c1 | BRD4 | 0 |
70,290,192 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cl.NCC1CC(CC(N)=O)CO1 | Cl.Cl.NCc1ccc(O)c2ncccc12 | N#Cc1cccc(C[C@H](CC(=O)N[Dy])Nc2nc(NCc3ccc(O)c4ncccc34)nc(NCC3CC(CC(N)=O)CO3)n2)c1 | BRD4 | 0 |
186,905,233 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | NC[C@@H]1CCC(=O)N1 | O=C1CC[C@@H](CNc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)N1 | HSA | 0 |
252,247,711 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2NC1=O | Cc1nc(CN)sc1C | Cc1nc(CNc2nc(NCC3Cc4ccccc4NC3=O)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)sc1C | HSA | 0 |
180,342,346 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCC3Cc4ccccc4C3)nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)n2)n1 | HSA | 0 |
42,775,951 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | COc1cnc(CN)cn1.Cl.Cl | CC1(C)NC(=O)N(CCCN)C1=O.Cl | COc1cnc(CNc2nc(NCCCN3C(=O)NC(C)(C)C3=O)nc(Nc3cnc(SC)nc3C(=O)N[Dy])n2)cn1 | HSA | 0 |
41,780,909 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Cc1cc(O)cc(C)c1N | Cl.NCCc1cc(Br)c(Br)s1 | Cc1cc(O)cc(C)c1Nc1nc(NCCc2cc(Br)c(Br)s2)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | sEH | 0 |
93,509,663 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)cc1CO | Cl.NCC(F)(F)C1CC1 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCC(F)(F)C2CC2)nc(Nc2ccc(F)cc2CO)n1 | sEH | 0 |
233,754,809 | O=C(O)C1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCCN1CCCS1(=O)=O | COc1ncc(N)cn1 | COc1ncc(Nc2nc(NCCN3CCCS3(=O)=O)nc(N3CCC(C(=O)N[Dy])C3)n2)cn1 | sEH | 0 |
229,720,415 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(O)cc1C(F)(F)F | Nc1ccc2nccnc2c1Br | O=C(N[Dy])c1cc(Br)cnc1Nc1nc(Nc2ccc(O)cc2C(F)(F)F)nc(Nc2ccc3nccnc3c2Br)n1 | sEH | 0 |
159,516,875 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1cncc1CN | Br.Br.NCC1CCCN1c1cccnn1 | Cn1cncc1CNc1nc(NCC2CCCN2c2cccnn2)nc(Nc2cc(Br)cc(C(=O)N[Dy])c2)n1 | sEH | 0 |
114,046,208 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | NCC12CC=CC(C1)OC2 | NCc1cc2c(s1)CCSC2 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cc3c(s2)CCSC3)nc(NCC23CC=CC(C2)OC3)n1)C1CCCCC1 | sEH | 0 |
85,639,286 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | N#CC1=C(N)CCC1 | N#CC1=C(Nc2nc(NCc3nc4ccccc4o3)nc(N[C@@H](C(=O)N[Dy])C3CCCC3)n2)CCC1 | sEH | 0 |
112,260,709 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | C=CCOCCN | C=CCOCCNc1nc(NCC(C)N2CCC2)nc(N[C@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 0 |
133,580,866 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | Cl.NCC1CC2(C1)CC2(F)F | O=C(N[Dy])c1cc(Br)c(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(NCC3CC4(C3)CC4(F)F)n2)c(Br)c1 | HSA | 0 |
222,336,109 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Nc1nc(Cl)c(C=O)c(Cl)n1 | CC1=CCN(CCNc2nc(Nc3nc(Cl)c(C=O)c(Cl)n3)nc(Nc3nc(-c4ccc(C(=O)N[Dy])cc4)cs3)n2)CC1 | HSA | 0 |
62,579,450 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.Cl.NCCc1nc2c(s1)COCC2 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | Cn1cc(C[C@@H](Nc2nc(NCCc3nc4c(s3)COCC4)nc(NCc3nnc(C4CCOC4)[nH]3)n2)C(=O)N[Dy])c2ccccc21 | sEH | 0 |
168,496,485 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cc(Cl)cc(C(=O)N[Dy])c3)nc(Nc3cnc(C#N)c(C(F)(F)F)c3)n2)[nH]1 | BRD4 | 0 |
96,738,028 | O=C(N[C@@H](Cc1ccc(Cl)cc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)cc(F)c1 | CCOC(=O)c1cnn(C)c1N | CCOC(=O)c1cnn(C)c1Nc1nc(Nc2cc(F)cc(F)c2)nc(N[C@@H](Cc2ccc(Cl)cc2Cl)C(=O)N[Dy])n1 | HSA | 0 |
236,916,708 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.NCc1ccc[n+]([O-])c1 | NCc1ccc2[nH]ccc2c1 | O=C(CC(Nc1nc(NCc2ccc3[nH]ccc3c2)nc(NCc2ccc[n+]([O-])c2)n1)c1ccc(Br)cc1)N[Dy] | BRD4 | 0 |
96,973,005 | O=C(N[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCOCCCN | COC(=O)c1scc(C)c1N | C=CCOCCCNc1nc(Nc2c(C)csc2C(=O)OC)nc(N[C@@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
188,776,130 | O=C(Nc1ccc(C(=O)O)cc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)n1 | NCCc1ccncc1F | COc1cncc(Nc2nc(NCCc3ccncc3F)nc(Nc3ccc(C(=O)N[Dy])cc3C(F)(F)F)n2)n1 | sEH | 0 |
86,214,503 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CN1CCN(C(=O)CN)CC1 | Nc1cc(-c2ccccc2)[nH]n1 | CN1CCN(C(=O)CNc2nc(Nc3cc(-c4ccccc4)[nH]n3)nc(N[C@@H](C(=O)N[Dy])C3CCCCC3)n2)CC1 | sEH | 0 |
115,037,506 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Nc1nccs1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2cccc3cc[nH]c23)nc(Nc2nccs2)n1)c1ccsc1 | HSA | 0 |
114,593,545 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Nc1ccc(N2CCCC2=O)cc1 | COC(C)(CNc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1)C1CC1 | HSA | 0 |
247,867,484 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(C(N)=O)=NO1 | Cn1nccc1N | Cn1nccc1Nc1nc(NCC2CC(C(N)=O)=NO2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2Cl)n1 | sEH | 0 |
195,147,860 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | CCS(=O)CCN.Cl | NCc1ccc(F)nc1 | CCS(=O)CCNc1nc(NCc2ccc(F)nc2)nc(Nc2ccc(C(=O)N[Dy])nc2)n1 | sEH | 0 |
80,995,613 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nn1C | CC(CN)Cn1cccn1 | Cc1cc(Nc2nc(NCC(C)Cn3cccn3)nc(NC3(C(=O)N[Dy])CCc4ccccc43)n2)nn1C | sEH | 0 |
90,098,322 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Nc1nc(Cl)c2cc[nH]c2n1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCCC2OCCc3ccccc32)nc(Nc2nc(Cl)c3cc[nH]c3n2)n1 | BRD4 | 0 |
22,476,702 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | Cn1ccnc1N | CC(C)(C)OC(=O)N1CCC(n2cc(N)cn2)CC1 | CCOc1cc(Nc2nc(Nc3cnn(C4CCN(C(=O)OC(C)(C)C)CC4)c3)nc(Nc3nccn3C)n2)c(Cl)cc1C(=O)N[Dy] | BRD4 | 0 |
274,577,771 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | CC(C)(C)OC(=O)N1Cc2c(N)n[nH]c2C1(C)C | Nc1nnn[nH]1 | CC(C)(C)OC(=O)N1Cc2c(Nc3nc(Nc4nnn[nH]4)nc(N[C@@H](CC(=O)N[Dy])c4cccc(Cl)c4Cl)n3)n[nH]c2C1(C)C | sEH | 0 |
39,438,280 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | COC1(OC)CC(CN)C1 | NCC1CCCn2ccnc21 | COc1cccc(Nc2nc(NCC3CC(OC)(OC)C3)nc(NCC3CCCn4ccnc43)n2)c1C(=O)N[Dy] | HSA | 0 |
142,762,859 | O=C(Nc1c(C(=O)O)sc2ncccc12)OCC1c2ccccc2-c2ccccc21 | CC(C)Cn1cnc2c(N)nc3ccccc3c21 | Nc1cc(=O)[nH]c(=S)[nH]1 | CC(C)Cn1cnc2c(Nc3nc(Nc4cc(=O)[nH]c(=S)[nH]4)nc(Nc4c(C(=O)N[Dy])sc5ncccc45)n3)nc3ccccc3c21 | sEH | 0 |
37,794,601 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | NCC1CCC(F)(F)CC1 | COc1cc(CN)sn1.Cl.Cl | COc1ccc([C@H](Nc2nc(NCc3cc(OC)ns3)nc(NCC3CCC(F)(F)CC3)n2)C(=O)N[Dy])cc1 | HSA | 0 |
248,825,214 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cc1cnc(Nc2nc(NC[C@@H]3CCO[C@H]3c3ccnn3C)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)s1 | BRD4 | 0 |
62,142,145 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CC(C)(CN)CCC#N | NCCc1nccc(C2CC2)n1 | Cn1cc(C[C@@H](Nc2nc(NCCc3nccc(C4CC4)n3)nc(NCC(C)(C)CCC#N)n2)C(=O)N[Dy])c2ccccc21 | HSA | 0 |
259,007,358 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | NCc1cc(=O)c(O)co1 | Nc1ccc(Cl)c(C(F)(F)F)c1 | O=C(C[C@@H](Nc1nc(NCc2cc(=O)c(O)co2)nc(Nc2ccc(Cl)c(C(F)(F)F)c2)n1)c1cccc(Cl)c1)N[Dy] | BRD4 | 0 |
176,024,135 | O=C(Nc1cc(F)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCOCC(F)F | CN1CC(CN)CC1=O | CN1CC(CNc2nc(NCCOCC(F)F)nc(Nc3cc(F)ccc3C(=O)N[Dy])n2)CC1=O | sEH | 0 |
202,059,957 | O=C(Nc1ccc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn2cc(Br)ccc2n1 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])c1cc(F)ccc1Nc1nc(NCc2cn3cc(Br)ccc3n2)nc(Nc2cc3cccnc3c3ncccc23)n1 | BRD4 | 0 |
73,518,575 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | CN1CCN(Cc2ccccc2N)CC1 | CN1CCN(Cc2ccccc2Nc2nc(NCc3nnc(C4CCOC4)[nH]3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
262,204,445 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CCOC1 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | O=C(C[C@@H]1CCCN1c1nc(NCC2(CO)CCOC2)nc(NCC2(N3CCOCC3)CCOCC2)n1)N[Dy] | sEH | 0 |
168,444,200 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nc2ccccc2o1 | Cn1cc(C2(CN)CCCO2)cn1 | Cn1cc(C2(CNc3nc(NCc4nc5ccccc5o4)nc(Nc4cc(Cl)cc(C(=O)N[Dy])c4)n3)CCCO2)cn1 | sEH | 0 |
122,738,754 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Nc1ccc2c(c1)CCCC2=O | O=C1CSC(Nc2nc(Nc3ccc4c(c3)CCCC4=O)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)=N1 | BRD4 | 0 |
101,037,555 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)c1 | CC1(C)NC(=O)N(CCCN)C1=O.Cl | CC1(C)NC(=O)N(CCCNc2nc(NCc3cccc(C(F)(F)F)c3)nc(N[C@@H](Cc3ccc(I)cc3)C(=O)N[Dy])n2)C1=O | BRD4 | 0 |
221,743,067 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CNC(=O)C1 | NC/C=C/Br | O=C1CC(CNc2nc(NC/C=C/Br)nc(Nc3cnccc3C(=O)N[Dy])n2)CN1 | sEH | 0 |
171,477,254 | O=C(Nc1cc(Cl)ncc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(CN)ccc1C(C)O.Cl.Cl | CCC1=NN(Cc2ccccc2C)C(=O)C1CCN | CCC1=NN(Cc2ccccc2C)C(=O)C1CCNc1nc(NCc2ccc(C(C)O)c(C)n2)nc(Nc2cc(Cl)ncc2C(=O)N[Dy])n1 | sEH | 0 |
71,818,724 | O=C(CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)OC1CCCCC1 | Nc1cccnc1F | CCOC(=O)c1cc(N)[nH]n1 | CCOC(=O)c1cc(Nc2nc(Nc3cccnc3F)nc(N[C@@H](CCC(=O)OC3CCCCC3)C(=O)N[Dy])n2)[nH]n1 | sEH | 0 |
264,282,383 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NC[C@@H]1CCCO1 | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(NC[C@@H]2CCCO2)nc(N[C@H](CC(=O)N[Dy])Cc2c(F)c(F)c(F)c(F)c2F)n1 | sEH | 0 |
281,493,659 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | NCc1cn(C(F)F)c2ccccc12 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCc3cn(C(F)F)c4ccccc34)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)c1C | sEH | 0 |
127,077,588 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Cl.Cl.NCc1ccc(O)c2ncccc12 | N#Cc1cc(Nc2nc(NCc3ccc(O)c4ncccc34)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
138,525,795 | O=C(Nc1c(C(=O)O)ccc2ccccc12)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | Cc1ccc(CN)c(OC2CCOC2)c1 | CNC(=O)c1cc(Oc2ccc(Nc3nc(NCc4ccc(C)cc4OC4CCOC4)nc(Nc4c(C(=O)N[Dy])ccc5ccccc45)n3)cc2)ccn1 | BRD4 | 0 |
132,568,633 | O=C(N[C@H]1CC[C@H](C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | NCC12CC=CC(C1)OC2 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCC34CC=CC(C3)OC4)nc(N[C@H]3CC[C@H](C(=O)N[Dy])CC3)n2)c1 | HSA | 0 |
263,604,757 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | C=CCSCCN | C=CCSCCNc1nc(Nc2nc(F)cc(F)n2)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | HSA | 0 |
172,279,732 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(CC(F)(F)F)C(=O)CN.Cl | Nc1ccc2nccnc2c1Br | CN(CC(F)(F)F)C(=O)CNc1nc(Nc2cc(F)c(Br)cc2C(=O)N[Dy])nc(Nc2ccc3nccnc3c2Br)n1 | HSA | 0 |
247,523,922 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC1(CN)CCOC1.Cl | Nc1n[nH]c2c(F)c(F)ccc12 | COC1(CNc2nc(Nc3n[nH]c4c(F)c(F)ccc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)CCOC1 | BRD4 | 0 |
163,511,326 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Nc1ccc(F)c(Cl)c1F | CCC(CC)(CNc1nc(Nc2cc(C(=O)N[Dy])ccc2Br)nc(Nc2ccc(F)c(Cl)c2F)n1)OC | HSA | 0 |
234,721,602 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.Cl.NCCn1cnc2ccsc2c1=O | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCCn2cnc3ccsc3c2=O)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
242,351,204 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Cc1c([C@@H]2[C@@H](CN)CC(=O)N2C)cnn1C | Cc1c([C@@H]2[C@@H](CNc3nc(NCc4cc5n(n4)CCCO5)nc(Nc4nc(-c5cccc(OCC(=O)N[Dy])c5)cs4)n3)CC(=O)N2C)cnn1C | sEH | 0 |
108,217,915 | O=C(N[C@@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | Nc1c2ccccc2nc2ccccc12 | Cc1cc(Nc2nc(Nc3c4ccccc4nc4ccccc34)nc(N[C@@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)ccc1O | HSA | 0 |
244,397,240 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | Cl.Cl.NCc1cncc(F)c1 | Cc1cc(F)cc(Nc2nc(NCc3cncc(F)c3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)c1 | sEH | 0 |
98,817,301 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | CC(C)CC(C)(CNc1nc(NCCC2SCCS2)nc(N[C@@H](Cc2ccc(F)cc2)C(=O)N[Dy])n1)NC(=O)c1cc(Cl)c(Cl)[nH]1 | HSA | 0 |
39,737,132 | COc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.Cl.NCc1ncc[nH]1 | Br.Br.NCC1CCCN1c1cccnn1 | COc1cccc(Nc2nc(NCc3ncc[nH]3)nc(NCC3CCCN3c3cccnn3)n2)c1C(=O)N[Dy] | sEH | 0 |
262,858,156 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1nc(Cl)ncc1N | NCc1nc2c(s1)CCCCC2 | COc1nc(Cl)ncc1Nc1nc(NCc2nc3c(s2)CCCCC3)nc(N[C@@H](C/C=C/c2ccccc2)CC(=O)N[Dy])n1 | HSA | 0 |
166,006,012 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Nc1c2ccccc2nc2ccccc12 | Cc1ccccc1-c1csc(Nc2nc(Nc3cc(C(=O)N[Dy])ccc3C(F)(F)F)nc(Nc3c4ccccc4nc4ccccc34)n2)n1 | HSA | 0 |
105,844,305 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(F)c(F)cc1N | CNC(=O)C(O)CN.Cl | CNC(=O)C(O)CNc1nc(Nc2cc(F)c(F)cc2C(=O)OC)nc(N[C@@H](Cc2cccs2)C(=O)N[Dy])n1 | BRD4 | 0 |
62,564,431 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Cl.Cl.NCC1(c2ccncc2)CC1 | Nc1cc(F)c(F)cc1Br | Cn1cc(C[C@@H](Nc2nc(NCC3(c4ccncc4)CC3)nc(Nc3cc(F)c(F)cc3Br)n2)C(=O)N[Dy])c2ccccc21 | HSA | 0 |
175,101,778 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCc1ccncc1F | Nc1cc(Br)cn2ccnc12 | O=C(N[Dy])c1c(F)cc(F)cc1Nc1nc(NCCc2ccncc2F)nc(Nc2cc(Br)cn3ccnc23)n1 | HSA | 0 |
174,132,879 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1F | CC(CN)c1c(Cl)cccc1Cl | CC(CNc1nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])nc(Nc2ccc(F)c(Cl)c2F)n1)c1c(Cl)cccc1Cl | BRD4 | 0 |
41,654,442 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | COc1ccc(C)nc1CN.Cl.Cl | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1N | COC(=O)c1sc(-c2ccc(Cl)cc2)cc1Nc1nc(NCc2nc(C)ccc2OC)nc(Nc2cc(S(C)(=O)=O)ccc2C(=O)N[Dy])n1 | BRD4 | 0 |
162,975,196 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Nc1nc2cc([N+](=O)[O-])ccc2[nH]1 | O=C(O)c1cc(Nc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3nc4cc([N+](=O)[O-])ccc4[nH]3)n2)cc(C(=O)N[Dy])c1 | HSA | 0 |
173,118,239 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCCC2)c1 | CN1CC(CN)CC1=O | CN1CC(CNc2nc(Nc3cccc(N4CCCC4)c3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)CC1=O | sEH | 0 |
134,742,151 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | NCc1cc(F)cc(F)c1 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(NCc2cc(F)cc(F)c2)nc(NCC2(O)CCCC2)n1 | HSA | 0 |
121,022,728 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCN1C(=O)C[C@H](CN)[C@H]1c1ccncc1 | CN(CC(F)(F)F)C(=O)CN.Cl | CCN1C(=O)C[C@H](CNc2nc(NCC(=O)N(C)CC(F)(F)F)nc(N[C@H](Cc3ccc(Cl)c(Cl)c3)C(=O)N[Dy])n2)[C@H]1c1ccncc1 | HSA | 0 |
63,696,841 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cl.Cl.NCc1cn[nH]c1 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(NCc3cn[nH]c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)c(C#N)c1C | HSA | 0 |
31,050,199 | COc1cc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)cn1 | Cl.NCC(F)(F)C(F)(F)F | Nc1cc(C(F)(F)F)cnc1Cl | COc1cc(C(=O)N[Dy])c(Nc2nc(NCC(F)(F)C(F)(F)F)nc(Nc3cc(C(F)(F)F)cnc3Cl)n2)cn1 | HSA | 0 |
123,113,260 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=C(Cl)CN.Cl | CCn1nccc1CN | C=C(Cl)CNc1nc(NCc2ccnn2CC)nc(N[C@H](Cc2ccc(F)c(F)c2)C(=O)N[Dy])n1 | HSA | 0 |
275,549,913 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1cccnc1[N+](=O)[O-] | Nc1ccc2nccn2c1 | O=C(C[C@H](Nc1nc(Nc2ccc3nccn3c2)nc(Nc2cccnc2[N+](=O)[O-])n1)c1cccc(Cl)c1Cl)N[Dy] | BRD4 | 0 |
173,462,599 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Nc1ccc2[nH]c(=O)[nH]c2c1 | COc1c(F)cccc1Nc1nc(Nc2ccc3[nH]c(=O)[nH]c3c2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
88,682,114 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccnc1N | CCOC(=O)c1ccc(O)c(N)c1 | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3nccnc3C)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)c1 | sEH | 0 |
228,974,506 | O=C(Nc1ncc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | CC1Cc2cc(CN)ccc2O1 | COC(=O)c1ccc(Nc2nc(NCc3ccc4c(c3)CC(C)O4)nc(Nc3ncc(Br)cc3C(=O)N[Dy])n2)cc1OC | HSA | 0 |
254,114,367 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cc1[N+](=O)[O-] | COC(=O)c1sccc1N | COC(=O)c1sccc1Nc1nc(Nc2ccc(OC)c([N+](=O)[O-])c2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 0 |
174,033,692 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccc2[nH]ccc2c1 | COCc1ccccc1CN | COCc1ccccc1CNc1nc(NCc2ccc3[nH]ccc3c2)nc(Nc2cc(F)c(F)cc2C(=O)N[Dy])n1 | sEH | 0 |
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