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 |
|---|---|---|---|---|---|---|
50,534,987 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(CCN)s1.Cl.Cl | COc1cncc(N)c1 | COc1cncc(Nc2nc(NCCc3ncc(C)s3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)c1 | sEH | 0 |
263,697,483 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | Cl.NCCNC(=O)c1ccccc1F | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCCNC(=O)c4ccccc4F)nc(N[C@H](CC(=O)N[Dy])Cc4c(F)c(F)c(F)c(F)c4F)n3)[C@H](O)C2)[nH]1 | BRD4 | 0 |
89,245,800 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccnc(-c2ccccc2)c1 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(Nc4ccnc(-c5ccccc5)c4)nc(N[C@@H](CC4CC4)C(=O)N[Dy])n3)nc12 | BRD4 | 0 |
239,588,989 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | Nc1cccc2ocnc12 | NCC12CC=CC(C1)OC2 | O=C(CC1(Nc2nc(NCC34CC=CC(C3)OC4)nc(Nc3cccc4ocnc34)n2)CCCCC1)N[Dy] | HSA | 0 |
284,112,655 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(CO)ccn1 | Nc1nc2cccc(Br)n2n1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(Nc2cc(CO)ccn2)nc(Nc2nc3cccc(Br)n3n2)n1 | HSA | 0 |
116,810,810 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)c(Cl)cc1N | Cc1ccc(N)c(CO)c1 | COc1cc(F)c(Cl)cc1Nc1nc(Nc2ccc(C)cc2CO)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
236,910,889 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.Cl.NCc1ccc(-n2cncn2)cc1 | COc1ccc([N+](=O)[O-])c(N)n1 | COc1ccc([N+](=O)[O-])c(Nc2nc(NCc3ccc(-n4cncn4)cc3)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)n1 | HSA | 0 |
222,144,238 | O=C(Nc1cnccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Cc1sc(N)c(C#N)c1C | Cc1sc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(Nc3cnccc3C(=O)N[Dy])n2)c(C#N)c1C | HSA | 0 |
75,065,831 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])C(Cc1ccccc1)Nc1nc(NCc2cn3cccc(F)c3n2)nc(Nc2cccc(CN3CCCCC3)c2)n1 | sEH | 0 |
60,567,549 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cl.NCc1ccc(-c2nnn[nH]2)cc1 | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(NCc3ccc(-c4nnn[nH]4)cc3)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
146,096,244 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cncnc1N | Nc1cn[nH]c1 | CCOC(=O)c1cncnc1Nc1nc(Nc2cn[nH]c2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
5,123,413 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCCC1CSC1 | COc1ccc(OC)c(N)c1 | C#CC[C@H](Nc1nc(NCCC2CSC2)nc(Nc2cc(OC)ccc2OC)n1)C(=O)N[Dy] | HSA | 0 |
266,458,969 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | Nc1cccc2c(=O)[nH][nH]c(=O)c12 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(NCCn2cnc3sccc3c2=O)nc(Nc2cccc3c(=O)[nH][nH]c(=O)c23)n1)N[Dy] | HSA | 0 |
213,202,005 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(C(F)F)CC1 | CCS(=O)CCN.Cl | CCS(=O)CCNc1nc(NCC2CCC(C(F)F)CC2)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | BRD4 | 0 |
181,463,329 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccc(Cl)cc1 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1sc(CCNc2nc(NCCNC(=O)c3ccc(Cl)cc3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)nc1-c1ccccc1 | HSA | 0 |
149,459,725 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Cl.NCc1ncon1 | COC(C)(CNc1nc(NCc2ncon2)nc(Nc2c(F)cc(C(=O)N[Dy])cc2F)n1)C1CC1 | HSA | 0 |
287,738,467 | O=C(O)[C@H]1CC2CCCCC2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CCOC(CN)CN(C)C | Cl.NCC(F)(F)CC1CC1 | CCOC(CNc1nc(NCC(F)(F)CC2CC2)nc(N2C3CCCCC3C[C@@H]2C(=O)N[Dy])n1)CN(C)C | HSA | 0 |
62,264,405 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | CNC(=O)C(O)CN.Cl | NCc1ccnc(-n2cncn2)c1 | CNC(=O)C(O)CNc1nc(NCc2ccnc(-n3cncn3)c2)nc(N[C@H](Cc2cn(C)c3ccccc23)C(=O)N[Dy])n1 | sEH | 0 |
115,871,577 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(N)nn1 | CC1CC(CN)C(C)O1 | Cc1ccc(Nc2nc(NCC3CC(C)OC3C)nc(N[C@H](CC3CCCC3)C(=O)N[Dy])n2)nn1 | BRD4 | 0 |
292,386,907 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | COc1ccnc(N)c1 | COc1ccnc(Nc2nc(Nc3nc(-c4ccccc4C)cs3)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)c1 | HSA | 0 |
8,581,407 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)CCC2=O | NCc1ccc(C(=O)N2CCCC2)cc1 | C=CCC[C@@H](Nc1nc(NCc2ccc(C(=O)N3CCCC3)cc2)nc(Nc2ccc3c(c2)CCC3=O)n1)C(=O)N[Dy] | BRD4 | 0 |
241,369,889 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | C#Cc1cccc(N)c1 | C#Cc1cccc(Nc2nc(NCCCOc3cccc(F)c3)nc(N3CCC[C@@H]3COCC(=O)N[Dy])n2)c1 | sEH | 0 |
4,496,849 | C#CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CN(C)c1nc(Cl)c(CN)s1.Cl.Cl | C=CCOCCN | C#CC[C@H](Nc1nc(NCCOCC=C)nc(NCc2sc(N(C)C)nc2Cl)n1)C(=O)N[Dy] | sEH | 0 |
80,025,179 | O=C(NC1(C(=O)O)CCOCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Nc1ccc(F)c(Cl)c1 | O=C(N[Dy])C1(Nc2nc(NCc3cc4n(n3)CCCO4)nc(Nc3ccc(F)c(Cl)c3)n2)CCOCC1 | sEH | 0 |
57,339,285 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Cn1cc(CN)cn1 | NCc1cc(C(F)F)on1 | Cc1ccc(C[C@H](Nc2nc(NCc3cnn(C)c3)nc(NCc3cc(C(F)F)on3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
208,800,279 | O=C(Nc1cccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | NCc1ccc2[nH]ccc2c1 | N#Cc1ccc(Nc2nc(NCc3ccc4[nH]ccc4c3)nc(Nc3cccc(Br)c3C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | BRD4 | 0 |
147,878,514 | O=C(Nc1c(Cl)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cc(=O)c(O)co1 | Cl.NCC1CCOC2(CCOCC2)C1 | O=C(N[Dy])c1cccc(Cl)c1Nc1nc(NCc2cc(=O)c(O)co2)nc(NCC2CCOC3(CCOCC3)C2)n1 | BRD4 | 0 |
154,088,118 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCN1CCS(=O)CC1 | CN1CCN(Cc2cccc(N)c2)CC1 | CN1CCN(Cc2cccc(Nc3nc(NCCN4CCS(=O)CC4)nc(Nc4c(I)cccc4C(=O)N[Dy])n3)c2)CC1 | BRD4 | 0 |
101,244,349 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | Cc1cc(Cl)ncc1N | Cc1cc(Cl)ncc1Nc1nc(Nc2cnc(Br)cn2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | HSA | 0 |
181,202,541 | O=C(Nc1ccc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1ccc(CN)nc1C.Cl.Cl | Cc1cc(CNc2nc(NCc3ccc(C)c(C)n3)nc(Nc3ccc(Br)cc3C(=O)N[Dy])n2)cc(Cl)n1 | BRD4 | 0 |
48,620,674 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cn1cc(-c2ccccc2CN)cn1 | NCc1cccc(C(=O)N2CCCC2)c1 | Cc1cc(Br)c(Nc2nc(NCc3cccc(C(=O)N4CCCC4)c3)nc(NCc3ccccc3-c3cnn(C)c3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
168,064,778 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccncc1CN | COC(=O)c1sc(C)cc1N | COC(=O)c1sc(C)cc1Nc1nc(NCc2cnccc2OC)nc(Nc2cc(Cl)cc(C(=O)N[Dy])c2)n1 | sEH | 0 |
159,514,461 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(N)c(C#N)c1C | CN1CCN(Cc2cccc(N)c2)CC1 | Cc1sc(Nc2nc(Nc3cccc(CN4CCN(C)CC4)c3)nc(Nc3cc(Br)cc(C(=O)N[Dy])c3)n2)c(C#N)c1C | BRD4 | 0 |
111,308,324 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1ccc(N)cc1OC | Cn1ccc(S(=O)(=O)NCCN)c1 | COC(=O)c1ccc(Nc2nc(NCCNS(=O)(=O)c3ccn(C)c3)nc(N[C@H](C(=O)N[Dy])C3CC3)n2)cc1OC | sEH | 0 |
272,533,239 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1cc(Oc2ccc(N)cc2)ccn1 | CCSC1CCC1(O)CN | CCSC1CCC1(O)CNc1nc(Nc2ccc(Oc3ccnc(C(=O)NC)c3)cc2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 0 |
116,201,909 | O=C(N[C@H](CC1CCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1COC1 | NCc1cnns1 | O=C(N[Dy])[C@@H](CC1CCCC1)Nc1nc(NCc2cnns2)nc(NC2COC2)n1 | sEH | 0 |
261,383,670 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | Nc1cccnc1[N+](=O)[O-] | N#Cc1ccc2nc(N)sc2c1 | N#Cc1ccc2nc(Nc3nc(Nc4cccnc4[N+](=O)[O-])nc(N[C@H](CC(=O)N[Dy])c4cccs4)n3)sc2c1 | BRD4 | 0 |
216,714,681 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2ncccc12 | Nc1nc2cc(Br)ccn2n1 | O=C(N[Dy])c1ccccc1C(=O)c1ccccc1Nc1nc(Nc2nc3cc(Br)ccn3n2)nc(Nc2cccc3ncccc23)n1 | BRD4 | 0 |
128,943,249 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1ccc(F)c(N)c1 | Cl.NCc1cscc1C(F)(F)F | Cc1ccc(F)c(Nc2nc(NCc3cscc3C(F)(F)F)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)c1 | BRD4 | 0 |
38,831,350 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(F)ccc1N | CC(CN)Cn1cccn1 | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCC(C)Cn2cccn2)nc(Nc2ccc(F)cc2C#N)n1 | HSA | 0 |
102,054,459 | O=C(N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(Cc2ccccc2)CC1 | Cc1sc(CN)nc1C(C)C | Cc1sc(CNc2nc(NCC3(Cc4ccccc4)CC3)nc(N[C@@H](Cc3ccc([N+](=O)[O-])cc3)C(=O)N[Dy])n2)nc1C(C)C | BRD4 | 0 |
64,259,608 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1ncccc1C=O | Cl.NCC(=O)NC1CCC1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(NCC(=O)NC3CCC3)nc(Nc3ncccc3C=O)n2)cc1 | HSA | 0 |
256,669,254 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | O=C(C[C@@H](Nc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(NCc2cccc(-n3ccnn3)c2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | BRD4 | 0 |
214,996,242 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | CC1(F)CCN(CCN)C1.Cl.Cl | Cc1cc(Nc2nc(NCCN3CCC(C)(F)C3)nc(Nc3cccc([N+](=O)[O-])c3C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
235,271,190 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Nc1nc(-c2ccccc2Cl)cs1 | CC(C)(C)c1ocnc1CN.Cl | CC(C)(C)c1ocnc1CNc1nc(Nc2nc(-c3ccccc3Cl)cs2)nc(N2CC(C(=O)N[Dy])C2)n1 | BRD4 | 0 |
179,393,908 | O=C(Nc1cc2ccccc2cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | Cl.NCc1cocn1 | N#Cc1ncc(Nc2nc(NCc3cocn3)nc(Nc3cc4ccccc4cc3C(=O)N[Dy])n2)cc1C(F)(F)F | HSA | 0 |
37,143,650 | COc1ccc([C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CCOC(=O)c1ccc(O)c(N)c1 | COC(=O)c1cnc(N)cn1 | CCOC(=O)c1ccc(O)c(Nc2nc(Nc3cnc(C(=O)OC)cn3)nc(N[C@H](C(=O)N[Dy])c3ccc(OC)cc3)n2)c1 | sEH | 0 |
187,364,069 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1ncc([N+](=O)[O-])s1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC(CNc1nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)nc(Nc2ncc([N+](=O)[O-])s2)n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 0 |
146,679,952 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | Cn1nccc1CNc1nc(NCC2(N3CCOCC3)CCOCC2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1 | HSA | 0 |
74,969,906 | O=C(NC(Cc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-n2cccc2)cc1 | CC1(C)CCOC1CCN | CC1(C)CCOC1CCNc1nc(Nc2ccc(-n3cccc3)cc2)nc(NC(Cc2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
180,093,933 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Nc1cncc(Cl)n1 | Cc1c(Br)cncc1CNc1nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)nc(Nc2cncc(Cl)n2)n1 | BRD4 | 0 |
200,831,774 | O=C(Nc1ccc(F)c(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Cc1c(N)cccc1F | Cc1cc(Nc2nc(Nc3cccc(F)c3C)nc(Nc3ccc(F)c(C(=O)N[Dy])c3F)n2)ccn1 | sEH | 0 |
222,778,578 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(NCc4nnc5n4CCOCC5)nc(NCC4CCN(c5ccc(Br)cc5)C4)n3)n2)cc1 | BRD4 | 0 |
744,224 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC1(O)CCCC1 | Nc1nc2ccccc2[nH]1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCC2(O)CCCC2)nc(Nc2nc3ccccc3[nH]2)n1 | sEH | 0 |
3,681,866 | C#CC[C@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cccnc1NC(=O)CCN.Cl.Cl | Cl.Nc1ncns1 | C#CC[C@H](CC(=O)N[Dy])Nc1nc(NCCC(=O)Nc2ncccc2C)nc(Nc2ncns2)n1 | sEH | 0 |
142,500,460 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCCC2)ccn1 | CCOC(=O)c1cnc(N)[nH]1 | CCOC(=O)c1cnc(Nc2nc(Nc3cc(N4CCCC4)ccn3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)[nH]1 | HSA | 0 |
228,625,480 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)c(F)c1 | NCc1cccc(N2CCOCC2)c1 | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(NCc5cccc(N6CCOCC6)c5)nc(Nc5ccc(N6CCOCC6)c(F)c5)n4)[nH]c(=O)c3n2)cc1 | HSA | 0 |
260,605,118 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | COC[C@H](CN)OC | Cl.NCc1nc2ccccc2c(=O)[nH]1 | COC[C@H](CNc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1)OC | sEH | 0 |
248,960,989 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2(C1)CC2(F)F | Cl.Cl.NCc1ncccc1F | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCc2ncccc2F)nc(NCC2CC3(C2)CC3(F)F)n1)N[Dy] | HSA | 0 |
52,884,241 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CCCC1(F)F | NCCN1CCC2(C1)OCCO2 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCCC2CCCC2(F)F)nc(NCCN2CCC3(C2)OCCO3)n1 | HSA | 0 |
111,931,985 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(F)(F)F)n1 | CN(CC(F)(F)F)C(=O)CN.Cl | CN(CC(F)(F)F)C(=O)CNc1nc(NCc2cccc(C(F)(F)F)n2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | sEH | 0 |
226,827,963 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COC1(OC)CC(CN)C1 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | COC1(OC)CC(CNc2nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)C1 | BRD4 | 0 |
187,163,715 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)ncn1 | COC(=O)c1occc1N | COC(=O)c1occc1Nc1nc(Nc2ccc(C(=O)N[Dy])c([N+](=O)[O-])c2)nc(Nc2cc(Cl)ncn2)n1 | BRD4 | 0 |
203,526,529 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(Nc2ccc(I)cc2C(=O)N[Dy])n1 | HSA | 0 |
260,473,663 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccs1 | CCC(CN)Oc1ccccc1C.Cl | CC(CN)Cn1cccn1 | CCC(CNc1nc(NCC(C)Cn2cccn2)nc(N[C@H](CC(=O)N[Dy])c2cccs2)n1)Oc1ccccc1C | HSA | 0 |
245,334,263 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | COC(C)(CNc1nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Cl)c(Cl)c2)n1)C1CC1 | sEH | 0 |
292,344,364 | O=C(O)[C@H]1C[C@H](O)CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccc1O | CC1(C)CCOC1CCN | Cc1cc(Nc2nc(NCCC3OCCC3(C)C)nc(N3C[C@@H](O)C[C@@H]3C(=O)N[Dy])n2)ccc1O | HSA | 0 |
7,971,375 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | COC1(OC)CC(CN)C1 | C=CCC[C@@H](Nc1nc(NCC2CC(OC)(OC)C2)nc(Nc2c(C)cc(C)cc2[N+](=O)[O-])n1)C(=O)N[Dy] | BRD4 | 0 |
286,508,517 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nccc(-c2cccnc2)n1 | NCC(c1cccc(F)c1)N1CCOCC1 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCC(c2cccc(F)c2)N2CCOCC2)nc(Nc2nccc(-c3cccnc3)n2)n1 | BRD4 | 0 |
168,757,787 | O=C(Nc1cc(Cl)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Nc1ccc2c(c1)C(O)CCC2 | O=C(N[Dy])c1cc(Cl)cc(Nc2nc(Nc3cccc(CN4CCCCC4)c3)nc(Nc3ccc4c(c3)C(O)CCC4)n2)c1 | sEH | 0 |
285,112,193 | O=C(O)[C@@H]1Cc2ccc(O)cc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(NCCC(=O)NC3CCCC3)nc(N3Cc4cc(O)ccc4C[C@H]3C(=O)N[Dy])n2)n[nH]1 | sEH | 0 |
49,472,316 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | Cl.NCC1(O)C2C3CC4C5C3CC2C5C41 | Cc1nnc(CCCNc2nc(NCC3(O)C4C5CC6C7C5CC4C7C63)nc(Nc3c(C)cc(Br)cc3C(=O)N[Dy])n2)s1 | BRD4 | 0 |
588,556 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | CS(=O)(=O)c1cccc(N)c1 | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(NCCC2CC3(CCC3)CO2)nc(Nc2cccc(S(C)(=O)=O)c2)n1 | HSA | 0 |
213,415,401 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)OCO2 | N#Cc1nc[nH]c1N | N#Cc1nc[nH]c1Nc1nc(Nc2ccc3c(c2)OCO3)nc(Nc2cccc(F)c2C(=O)N[Dy])n1 | BRD4 | 0 |
137,508,874 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COc1cc(C#N)c(F)cc1N | Cl.NCC1CCCOC1 | COc1cc(C#N)c(F)cc1Nc1nc(NCC2CCCOC2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | HSA | 0 |
287,295,500 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | NCCC(O)C1CCCC1 | N#Cc1cccc(N)n1 | N#Cc1cccc(Nc2nc(NCCC(O)C3CCCC3)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)n1 | sEH | 0 |
154,064,571 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Cc1cnc(Cl)nc1N | Cc1cnc(Cl)nc1Nc1nc(NCCc2nc(-c3ccccc3)c(C)s2)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | BRD4 | 0 |
34,995,628 | COc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1OC | CCSCCN.Cl | Nc1cc(CO)ccn1 | CCSCCNc1nc(Nc2cc(CO)ccn2)nc(N[C@@H](Cc2ccc(OC)c(OC)c2)C(=O)N[Dy])n1 | HSA | 0 |
25,113,488 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | NCc1cnc(-c2ccccc2)o1 | CC(CNc1nc(NCc2cnc(-c3ccccc3)o2)nc(N(C)[C@@H](CC2CCCCC2)C(=O)N[Dy])n1)S(=O)(=O)N1CCN(c2ccccc2)CC1 | sEH | 0 |
64,361,945 | N#Cc1ccc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC1=CCN(CCN)CC1.Cl.Cl | Nc1ncc(Cl)cc1Cl | CC1=CCN(CCNc2nc(Nc3ncc(Cl)cc3Cl)nc(N[C@H](Cc3ccc(C#N)cc3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
113,980,308 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])[C@@H](Nc1nc(Nc2ncnc3[nH]ncc23)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1)C1CCCCC1 | BRD4 | 0 |
186,306,158 | O=C(Nc1ccc(C(=O)O)c([N+](=O)[O-])c1)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | Cl.NCC1OCCc2ccsc21 | C#Cc1cccc(Nc2nc(NCC3OCCc4ccsc43)nc(Nc3ccc(C(=O)N[Dy])c([N+](=O)[O-])c3)n2)c1 | sEH | 0 |
173,081,619 | O=C(Nc1cc(F)c(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])cn1 | Cl.Cn1c(CN)n[nH]c1=O | Cn1c(CNc2nc(Nc3ccc([N+](=O)[O-])cn3)nc(Nc3cc(F)c(Br)cc3C(=O)N[Dy])n2)n[nH]c1=O | BRD4 | 0 |
61,430,255 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1 | Nc1ncnc(Cl)c1Cl | Cc1cn(-c2cc(Nc3nc(Nc4ncnc(Cl)c4Cl)nc(N[C@H](CC(=O)N[Dy])c4ccccc4C)n3)cc(C(F)(F)F)c2)cn1 | sEH | 0 |
212,825,004 | O=C(Nc1cccc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ncc1Cl | Nc1nccc(Cl)n1 | Cc1cc(Nc2nc(Nc3nccc(Cl)n3)nc(Nc3cccc(F)c3C(=O)N[Dy])n2)ncc1Cl | BRD4 | 0 |
185,880,822 | O=C(Nc1ccc(C(=O)O)c(F)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCc3nnc(-c4ccncc4)[nH]3)nc(Nc3ccc(C(=O)N[Dy])c(F)c3)n2)c1 | BRD4 | 0 |
23,663,866 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCc1coc2ccccc12 | COc1cccc(F)c1CN | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCCc2coc3ccccc23)nc(NCc2c(F)cccc2OC)n1 | HSA | 0 |
124,339,984 | O=C(N[C@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1C(=O)Cc2cc(CN)ccc21.Cl | Cl.Cl.NCC(=O)NCCN1CCOCC1 | CN1C(=O)Cc2cc(CNc3nc(NCC(=O)NCCN4CCOCC4)nc(N[C@H](Cc4ccc(I)cc4)C(=O)N[Dy])n3)ccc21 | HSA | 0 |
138,243,365 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2ncoc2c1 | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(Nc3ccc4ncoc4c3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)cn1 | sEH | 0 |
81,145,280 | O=C(NC1(C(=O)O)CCc2ccccc21)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nnc2n1CCOCC2 | Nc1ccc(N2CCOCC2)c(F)c1 | O=C(N[Dy])C1(Nc2nc(NCc3nnc4n3CCOCC4)nc(Nc3ccc(N4CCOCC4)c(F)c3)n2)CCc2ccccc21 | sEH | 0 |
103,332,013 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCCC2=O)cc1 | Nc1cc(Cl)c([N+](=O)[O-])cn1 | O=C(N[Dy])[C@H](Cc1ccccc1F)Nc1nc(Nc2ccc(N3CCCC3=O)cc2)nc(Nc2cc(Cl)c([N+](=O)[O-])cn2)n1 | HSA | 0 |
5,898,321 | C=CCC(CC=C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1sc(C)c(CN)c1Br.Cl | Cl.NC[C@@H]1CCO[C@@H]1c1nc(C2CC2)no1 | C=CCC(CC=C)(Nc1nc(NCc2c(C)sc(C)c2Br)nc(NC[C@@H]2CCO[C@@H]2c2nc(C3CC3)no2)n1)C(=O)N[Dy] | BRD4 | 0 |
9,368,925 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1cnc(Cl)s1 | NCC(c1cccc(F)c1)N1CCOCC1 | C=CC[C@@H](Nc1nc(NCc2cnc(Cl)s2)nc(NCC(c2cccc(F)c2)N2CCOCC2)n1)C(=O)N[Dy] | BRD4 | 0 |
117,144,313 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1cc([N+](=O)[O-])c(Cl)cc1N | Cc1cc([N+](=O)[O-])c(Cl)cc1Nc1nc(NCC2Cc3ccccc3C2)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
114,520,207 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | Cl.NCc1ccc(-c2c[nH]c(=O)[nH]c2=O)cc1 | CCSCCNc1nc(NCc2ccc(-c3c[nH]c(=O)[nH]c3=O)cc2)nc(N[C@H](C(=O)N[Dy])c2ccsc2)n1 | HSA | 0 |
985,439 | C#CC[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(N2CCOCC2)c1 | N#Cc1cnc2c(C#N)cnn2c1N | C#CC[C@@H](CC(=O)N[Dy])Nc1nc(Nc2cccc(N3CCOCC3)c2)nc(Nc2c(C#N)cnc3c(C#N)cnn23)n1 | sEH | 0 |
104,665,964 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1=CCN(CCN)CC1.Cl.Cl | Cc1cc(N)n[nH]1 | CC1=CCN(CCNc2nc(Nc3cc(C)[nH]n3)nc(N[C@@H](Cc3ccco3)C(=O)N[Dy])n2)CC1 | sEH | 0 |
161,092,034 | O=C(Nc1cc(Br)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 | Nc1cc(-c2ccccc2)[nH]n1 | O=C(N[Dy])c1ccc(Br)cc1Nc1nc(Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)nc(Nc2cc(-c3ccccc3)[nH]n2)n1 | sEH | 0 |
89,822,587 | O=C(N[C@@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc2n(n1)CCCO2 | Cl.Cl.NCC#Cc1cccnc1 | O=C(N[Dy])[C@H](CCC1CCCCC1)Nc1nc(NCC#Cc2cccnc2)nc(NCc2cc3n(n2)CCCO3)n1 | HSA | 0 |
256,567,065 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Cl.NCC(=O)NC1CCC1 | Br.Br.NCC1CCCN1c1cccnn1 | O=C(C[C@@H](Nc1nc(NCC(=O)NC2CCC2)nc(NCC2CCCN2c2cccnn2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | BRD4 | 0 |
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