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 |
|---|---|---|---|---|---|---|
106,875,409 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1csc(N)n1 | Nc1nc(Br)cn2ccnc12 | CCOC(=O)c1csc(Nc2nc(Nc3nc(Br)cn4ccnc34)nc(N[C@@H](Cc3ccsc3)C(=O)N[Dy])n2)n1 | HSA | 0 |
289,691,096 | O=C(O)[C@H]1CCCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(CN2CCCCC2)c1 | Cl.Cl.NCc1nc(-c2ccncc2)no1 | O=C(N[Dy])[C@H]1CCCCN1c1nc(NCc2nc(-c3ccncc3)no2)nc(Nc2cccc(CN3CCCCC3)c2)n1 | sEH | 0 |
231,735,356 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | NCCC1OCCc2ccccc21 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCCC3OCCc4ccccc43)nc(Nc3ncc(C(=O)N[Dy])s3)n2)cn1 | sEH | 0 |
42,384,416 | CS(=O)(=O)c1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1cccc2[nH]ccc12 | CC1CCCC(CN)O1 | CC1CCCC(CNc2nc(Nc3cc(S(C)(=O)=O)ccc3C(=O)N[Dy])nc(Nc3cccc4[nH]ccc34)n2)O1 | sEH | 0 |
59,601,605 | Cc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCC1SCCS1 | COc1cc(C)c(N)cn1 | COc1cc(C)c(Nc2nc(NCCC3SCCS3)nc(Nc3c(C)cccc3C(=O)N[Dy])n2)cn1 | sEH | 0 |
137,452,676 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cc(OC)c(OC)cc1N | NCc1cccc(N2CCOCC2)c1 | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(NCc2cccc(N3CCOCC3)c2)nc(Nc2c(C(=O)N[Dy])ccc(Br)c2F)n1 | sEH | 0 |
196,616,918 | O=C(Nc1ccc(C(F)(F)F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | COC1(CN)CCOC1.Cl | COC1(CNc2nc(NCc3cnsc3)nc(Nc3ccc(C(F)(F)F)cc3C(=O)N[Dy])n2)CCOC1 | sEH | 0 |
76,780,494 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1nc2cnccc2s1 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCc3nc4cnccc4s3)nc(NC3(C(=O)N[Dy])CCC3)n2)c1 | BRD4 | 0 |
135,028,663 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2ccc(Cl)cc2)cs1 | Cl.Nc1cc(O)ccn1 | O=C(N[Dy])c1cc(F)cc(Br)c1Nc1nc(Nc2cc(O)ccn2)nc(Nc2nc(-c3ccc(Cl)cc3)cs2)n1 | HSA | 0 |
258,743,995 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1 | Cl.NCC(=O)N1CCCO1 | Cl.NCCNC(=O)c1ccno1 | O=C(C[C@@H](Nc1nc(NCCNC(=O)c2ccno2)nc(NCC(=O)N2CCCO2)n1)c1cccc(Cl)c1)N[Dy] | HSA | 0 |
54,446,049 | Cc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C | Nc1ncc([N+](=O)[O-])cn1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | Cc1ccc(C(=O)N[Dy])c(Nc2nc(NCCS(=O)(=O)Nc3ccccc3)nc(Nc3ncc([N+](=O)[O-])cn3)n2)c1C | BRD4 | 0 |
121,831,009 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)c(Cl)c1 | Nc1cncc(F)c1 | O=C(N[Dy])[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(Nc2cncc(F)c2)nc(Nc2ccc(F)c(Cl)c2)n1 | HSA | 0 |
214,827,589 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nc(Cl)c(Cl)nc1N | NCc1cccc(C(=O)N2CCCC2)c1 | COC(=O)c1nc(Cl)c(Cl)nc1Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(Nc2cccc([N+](=O)[O-])c2C(=O)N[Dy])n1 | HSA | 0 |
77,725,981 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)n(-c2ccccc2)n1 | Nc1ccncn1 | Cc1cc(Nc2nc(Nc3ccncn3)nc(NC3(C(=O)N[Dy])CCCC3)n2)n(-c2ccccc2)n1 | HSA | 0 |
123,948,319 | O=C(N[C@H](Cc1ccc(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(-c2cccc(Br)c2)no1 | Nc1cccc(F)n1 | O=C(N[Dy])[C@@H](Cc1ccc(F)c(F)c1)Nc1nc(Nc2cccc(F)n2)nc(Nc2cc(-c3cccc(Br)c3)no2)n1 | HSA | 0 |
48,383,971 | Cc1cc(Br)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1nnc(N)s1 | COc1ccc(C)nc1CN.Cl.Cl | COc1ccc(C)nc1CNc1nc(Nc2nnc(C)s2)nc(Nc2c(Br)cc(C)cc2C(=O)N[Dy])n1 | HSA | 0 |
231,533,026 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC2CC1C1CC21 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | O=C(N[Dy])c1cnc(Nc2nc(NCCN3C(=O)SC(=Cc4cccs4)C3=O)nc(NCC3CC4CC3C3CC43)n2)s1 | HSA | 0 |
85,411,960 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | CS(=O)(=O)c1cccc(N)c1 | Cc1ncccc1Nc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1 | HSA | 0 |
180,025,467 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(Cl)c(N)c1.Cl | Cc1nnc(N)s1 | COc1ccc(Cl)c(Nc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3nnc(C)s3)n2)c1 | BRD4 | 0 |
140,258,323 | O=C(Nc1c(C(=O)O)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cccc(C(=O)N2CCCC2)c1 | NCc1noc2c1COCC2 | O=C(O)c1cccc(C(=O)N[Dy])c1Nc1nc(NCc2cccc(C(=O)N3CCCC3)c2)nc(NCc2noc3c2COCC3)n1 | HSA | 0 |
81,757,680 | O=C(NCC1CCC(C(=O)O)CC1)OCC1c2ccccc2-c2ccccc21 | CC(C)c1nnc([C@H]2C[C@H](CN)[C@H](O)C2)[nH]1 | NC[C@@H]1CCC(=O)N1 | CC(C)c1nnc([C@H]2C[C@H](CNc3nc(NCC4CCC(C(=O)N[Dy])CC4)nc(NC[C@@H]4CCC(=O)N4)n3)[C@H](O)C2)[nH]1 | BRD4 | 0 |
100,320,017 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | CCC(CC)(CNc1nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1)OC | sEH | 0 |
44,529,340 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc2c(c1)C(O)CCC2 | Cl.NCc1cc(Br)no1 | C[C@@H](OCc1ccccc1)[C@H](Nc1nc(NCc2cc(Br)no2)nc(Nc2ccc3c(c2)C(O)CCC3)n1)C(=O)N[Dy] | HSA | 0 |
284,305,530 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)ccc1Cl | Cl.Cl.NCC1CCN(CC(F)F)CC1 | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCC2CCN(CC(F)F)CC2)nc(Nc2nc(Cl)ccc2Cl)n1 | BRD4 | 0 |
235,070,796 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | NCc1ccncn1 | Nc1cc2cccnc2c2ncccc12 | O=C(N[Dy])C1CN(c2nc(NCc3ccncn3)nc(Nc3cc4cccnc4c4ncccc34)n2)C1 | BRD4 | 0 |
268,783,426 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCN1CC2CCC1C2 | Cn1cc(-c2ccccc2CN)cn1 | Cn1cc(-c2ccccc2CNc2nc(NCCN3CC4CCC3C4)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)cn1 | HSA | 0 |
63,002,249 | Cn1cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(N[C@H](Cc3cn(C)c4ccccc34)C(=O)N[Dy])n2)c1 | sEH | 0 |
43,979,749 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cccc(N)c1Cl | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4cccc(C)c4Cl)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc4ccccc4)n3)sc2c1 | HSA | 0 |
184,223,024 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | CCN1CCN(Cc2ccc(N)nc2)CC1 | NCc1ccc(C(=O)N2CCCC2)cc1 | CCN1CCN(Cc2ccc(Nc3nc(NCc4ccc(C(=O)N5CCCC5)cc4)nc(Nc4ccc(C(=O)N[Dy])c(Cl)c4)n3)nc2)CC1 | sEH | 0 |
286,273,849 | O=C(O)[C@@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1ccnc(-n2cncn2)c1 | Cl.Cl.NCc1nnc(C2CCOC2)[nH]1 | O=C(N[Dy])[C@@H]1Cc2ccccc2CN1c1nc(NCc2ccnc(-n3cncn3)c2)nc(NCc2nnc(C3CCOC3)[nH]2)n1 | HSA | 0 |
198,741,959 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.Cn1ccnc1Cn1c(CCCN)nc2c1CCCC2 | Cl.NCc1ccc[nH]c1=O | Cn1ccnc1Cn1c(CCCNc2nc(NCc3ccc[nH]c3=O)nc(Nc3ccc(Cl)cc3C(=O)N[Dy])n2)nc2c1CCCC2 | sEH | 0 |
50,143,497 | Cc1cc(C(=O)O)ccc1NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)NS(=O)(=O)c1cccc(N)c1 | COC(=O)c1ccc(N)cc1C | COC(=O)c1ccc(Nc2nc(Nc3cccc(S(=O)(=O)NC(C)(C)C)c3)nc(Nc3ccc(C(=O)N[Dy])cc3C)n2)cc1C | BRD4 | 0 |
135,132,960 | O=C(Nc1c(Br)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | Cc1cc(N)cnc1Br | Cc1cc(Nc2nc(NCC(C)(C)CCS(C)(=O)=O)nc(Nc3c(Br)cccc3C(=O)N[Dy])n2)cnc1Br | BRD4 | 0 |
161,746,120 | O=C(Nc1cc(Br)cnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cn[nH]c1 | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NCc3cn[nH]c3)nc(Nc3cc(Br)cnc3C(=O)N[Dy])n2)o1 | HSA | 0 |
177,741,055 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccc(N)cc2C(F)(F)F)CC1 | Cl.NCc1ccsc1C(F)(F)F | CN1CCN(Cc2ccc(Nc3nc(NCc4ccsc4C(F)(F)F)nc(Nc4cc([N+](=O)[O-])ccc4C(=O)N[Dy])n3)cc2C(F)(F)F)CC1 | HSA | 0 |
105,421,066 | O=C(N[C@@H](Cc1ccco1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1cnn(Cc2ccccc2)c1 | Nc1cccc(OCc2ccccc2)c1 | O=C(N[Dy])[C@H](Cc1ccco1)Nc1nc(NCc2cnn(Cc3ccccc3)c2)nc(Nc2cccc(OCc3ccccc3)c2)n1 | HSA | 0 |
215,362,960 | O=C(Nc1cccc([N+](=O)[O-])c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC1(CO)CC2C=CC1C2 | Nc1nc(Cl)ncc1Cl | O=C(N[Dy])c1c(Nc2nc(NCC3(CO)CC4C=CC3C4)nc(Nc3nc(Cl)ncc3Cl)n2)cccc1[N+](=O)[O-] | HSA | 0 |
174,388,055 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC(O)(CN)c1ccsc1 | CC(O)(CNc1nc(Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)nc(Nc2cc(F)cc(F)c2C(=O)N[Dy])n1)c1ccsc1 | sEH | 0 |
267,086,247 | O=C(O)C[C@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)c1ccc(N)cc1F | COc1c(F)cc(N)cc1F | CNC(=O)c1ccc(Nc2nc(Nc3cc(F)c(OC)c(F)c3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)c(Cl)c3)n2)cc1F | BRD4 | 0 |
44,435,760 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cc(Cl)cnc1Cl | COC(=O)c1cc(OC)c(OC)cc1N | COC(=O)c1cc(OC)c(OC)cc1Nc1nc(Nc2cc(Cl)cnc2Cl)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | BRD4 | 0 |
110,408,804 | O=C(N[C@@H]1CC[C@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)nnc1Cl | Cc1cnc(F)c(CN)c1 | Cc1cnc(F)c(CNc2nc(Nc3cc(C)c(Cl)nn3)nc(N[C@@H]3CC[C@H](C(=O)N[Dy])C3)n2)c1 | sEH | 0 |
1,766,634 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1noc(C2CCOCC2)n1 | Nc1cc(Br)ccn1 | C#CC[C@@H](Nc1nc(NCc2noc(C3CCOCC3)n2)nc(Nc2cc(Br)ccn2)n1)C(=O)N[Dy] | BRD4 | 0 |
141,221,531 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1ncns1 | Nc1ncnc2[nH]ncc12 | O=C(N[Dy])c1cnn(-c2ccc(F)cc2)c1Nc1nc(Nc2ncns2)nc(Nc2ncnc3[nH]ncc23)n1 | sEH | 0 |
248,722,035 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | Nc1cccc2ncccc12 | CSc1ccc(CNc2nc(Nc3cccc4ncccc34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)cc1C#N | BRD4 | 0 |
130,350,699 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2ccc(C#N)cc2[N+](=O)[O-])nc(N[C@H]2CCC[C@@H]2C(=O)N[Dy])n1 | BRD4 | 0 |
138,066,343 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1ccc(Br)c(F)c1Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(NCc2nnc3c(=O)[nH]ccn23)n1 | HSA | 0 |
47,405,340 | Cc1cc(Br)c(C(=O)O)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(=O)N(Cc2ccccc2)C1 | Nc1nnc(S)s1 | Cc1cc(Br)c(C(=O)N[Dy])cc1Nc1nc(NCC2CC(=O)N(Cc3ccccc3)C2)nc(Nc2nnc(S)s2)n1 | BRD4 | 0 |
157,421,007 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NC1CCC(=O)CC1 | COc1nc(C)nc(N)n1 | COc1nc(C)nc(Nc2nc(Nc3cc(Br)c(Cl)cc3C(=O)N[Dy])nc(NC3CCC(=O)CC3)n2)n1 | BRD4 | 0 |
10,233,928 | C=CC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cc1cnc(O)c(N)c1 | NCc1nc2ccccc2s1 | C=CC[C@H](Nc1nc(NCc2nc3ccccc3s2)nc(Nc2cc(C)cnc2O)n1)C(=O)N[Dy] | HSA | 0 |
149,117,629 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CC(=O)N2 | Cl.Cl.NCc1ccc2scnc2c1 | O=C1Cc2cc(Nc3nc(NCc4ccc5scnc5c4)nc(Nc4c(F)cc(Br)cc4C(=O)N[Dy])n3)ccc2N1 | HSA | 0 |
121,160,940 | O=C(N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1c(N)cccc1F | Nc1ccc(N2CCOCC2)c(F)c1 | COc1c(F)cccc1Nc1nc(Nc2ccc(N3CCOCC3)c(F)c2)nc(N[C@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
117,907,296 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc2c(cc1CN)OCO2 | CCOC(=O)c1c[nH]nc1N | CCOC(=O)c1c[nH]nc1Nc1nc(NCc2cc3c(cc2OC)OCO3)nc(N[C@H](Cc2cc(F)cc(F)c2)C(=O)N[Dy])n1 | BRD4 | 0 |
253,406,449 | O=C(O)C[C@@H](Cc1ccccc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cccc2cc[nH]c12 | Cc1csc(N)n1 | Cc1csc(Nc2nc(NCc3cccc4cc[nH]c34)nc(N[C@@H](CC(=O)N[Dy])Cc3ccccc3Cl)n2)n1 | HSA | 0 |
129,965,896 | O=C(N[C@H]1CCC[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CSc1ccc(CN)cc1C#N.Cl | COc1ccccc1-c1nnc(N)s1 | COc1ccccc1-c1nnc(Nc2nc(NCc3ccc(SC)c(C#N)c3)nc(N[C@H]3CCC[C@@H]3C(=O)N[Dy])n2)s1 | HSA | 0 |
150,778,191 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | Cc1nncn1CCCN.Cl | Cc1nc(Nc2nc(NCCCn3cnnc3C)nc(Nc3c(F)ccc(Br)c3C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
7,379,012 | C=CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1c2ccccc2nc2ccccc12 | Cl.NCCN1C(=O)SC(=Cc2cccs2)C1=O | C=CCC(Nc1nc(NCCN2C(=O)SC(=Cc3cccs3)C2=O)nc(Nc2c3ccccc3nc3ccccc23)n1)C(=O)N[Dy] | sEH | 0 |
163,205,987 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | O=C(O)c1cc(Nc2nc(Nc3cc(N4CCNCC4)ccc3[N+](=O)[O-])nc(Nc3cccc4c(=O)cc(-c5nn[nH]n5)oc34)n2)cc(C(=O)N[Dy])c1 | sEH | 0 |
31,988,118 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c(OC)c1 | Cc1ccc(N)cc1Br | Nc1ccc(OC(F)F)cc1 | COc1cc(Nc2nc(Nc3ccc(OC(F)F)cc3)nc(Nc3ccc(C)c(Br)c3)n2)c(C(=O)N[Dy])c(OC)c1 | BRD4 | 0 |
42,918,182 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | Cc1csc(N)n1 | Nc1nnn[nH]1 | CSc1ncc(Nc2nc(Nc3nnn[nH]3)nc(Nc3nc(C)cs3)n2)c(C(=O)N[Dy])n1 | sEH | 0 |
184,883,252 | O=C(Nc1ccc(C(=O)O)c(Cl)c1)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | NCC1CCCCC(F)(F)C1 | O=C(CCNc1nc(NCC2CCCCC(F)(F)C2)nc(Nc2ccc(C(=O)N[Dy])c(Cl)c2)n1)NC1CCCC1 | sEH | 0 |
29,745,264 | COc1cc(C(=O)O)c(N)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Nc1nc2cc(Br)ccn2n1 | COc1cc(C(=O)N[Dy])c(N)cc1Nc1nc(NCc2cncc(Br)c2C)nc(Nc2nc3cc(Br)ccn3n2)n1 | BRD4 | 0 |
262,070,882 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCOc1cccc(F)c1 | Nc1ccc2c(c1)OCO2 | O=C(C[C@@H]1CCCN1c1nc(NCCCOc2cccc(F)c2)nc(Nc2ccc3c(c2)OCO3)n1)N[Dy] | sEH | 0 |
148,458,040 | O=C(Nc1c(F)cc(Br)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cncc(N)c1 | Cc1cc(CN)c(C)s1 | COc1cncc(Nc2nc(NCc3cc(C)sc3C)nc(Nc3c(F)cc(Br)cc3C(=O)N[Dy])n2)c1 | HSA | 0 |
234,835,945 | O=C(O)C1CN(C(=O)OCC2c3ccccc3-c3ccccc32)C1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | COc1cc(N)cc(OC)c1 | COc1cc(Nc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(N3CC(C(=O)N[Dy])C3)n2)cc(OC)c1 | HSA | 0 |
159,806,711 | O=C(Nc1cc(Br)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | NCC1(OCCO)CCC1 | NCC1CC2(CC2)CO1 | O=C(N[Dy])c1cc(Br)cc(Nc2nc(NCC3CC4(CC4)CO3)nc(NCC3(OCCO)CCC3)n2)c1 | sEH | 0 |
163,661,303 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c2ccccc2n1 | CC(=O)SCCN.Cl | COc1cc(CNc2nc(NCCSC(C)=O)nc(Nc3cc(C(=O)N[Dy])ccc3Br)n2)c2ccccc2n1 | sEH | 0 |
24,804,003 | CCc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | NCc1cnn(Cc2ccccc2)c1 | Cc1cc(Cl)nnc1N | CCc1cccc(Nc2nc(NCc3cnn(Cc4ccccc4)c3)nc(Nc3nnc(Cl)cc3C)n2)c1C(=O)N[Dy] | BRD4 | 0 |
87,830,745 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Nc1cccc2c(=O)cc(-c3nn[nH]n3)oc12 | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(N[Dy])[C@H](C/C=C/c1ccccc1)Nc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2cccc3c(=O)cc(-c4nn[nH]n4)oc23)n1 | BRD4 | 0 |
245,781,169 | O=C(O)C[C@@H](Cc1ccc(Cl)c(Cl)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cnc(Cl)s1 | NCc1cnc(-c2ccccc2)o1 | O=C(C[C@@H](Cc1ccc(Cl)c(Cl)c1)Nc1nc(NCc2cnc(-c3ccccc3)o2)nc(NCc2cnc(Cl)s2)n1)N[Dy] | HSA | 0 |
134,206,240 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CN)C1CC1 | Cl.NCc1nc2cc(F)ccc2o1 | COC(C)(CNc1nc(NCc2nc3cc(F)ccc3o2)nc(Nc2c(Br)cc(F)cc2C(=O)N[Dy])n1)C1CC1 | HSA | 0 |
66,493,077 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(C)(C)OC(=O)n1ncc2cc(N)ccc21 | Cl.NCC1CC2(C1)CC2(F)F | CC(C)(C)OC(=O)n1ncc2cc(Nc3nc(NCC4CC5(C4)CC5(F)F)nc(N[C@@H](Cc4ccc(C#N)cc4)C(=O)N[Dy])n3)ccc21 | BRD4 | 0 |
230,418,610 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(NCC(=O)N3CCCO3)nc(Nc3ncc(Br)nc3C(=O)N[Dy])n2)o1 | HSA | 0 |
52,953,796 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | CN1CCN(c2ccc(N)cc2F)CC1 | Cc1cc(Cl)cc(C(=O)N[Dy])c1Nc1nc(NCc2cocn2)nc(Nc2ccc(N3CCN(C)CC3)c(F)c2)n1 | HSA | 0 |
14,094,577 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cnc(Cl)nc1 | Nc1nccc(Cl)n1 | CC(C)(C)OC(=O)CCC(Nc1nc(Nc2cnc(Cl)nc2)nc(Nc2nccc(Cl)n2)n1)C(=O)N[Dy] | HSA | 0 |
277,477,970 | O=C(O)C[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCC1CCC(F)(F)CC1 | Cc1cc(CN)ccc1Oc1ccc(Cl)cc1Cl.Cl | Cc1cc(CNc2nc(NCC3CCC(F)(F)CC3)nc(N3Cc4ccccc4C[C@@H]3CC(=O)N[Dy])n2)ccc1Oc1ccc(Cl)cc1Cl | sEH | 0 |
194,651,395 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cc1cc(O)cc(C)c1N | Cc1cc(O)cc(C)c1Nc1nc(NC2=NC(=O)CS2)nc(Nc2ccc(C(=O)N[Dy])cn2)n1 | HSA | 0 |
112,663,667 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1sc(CCN)nc1-c1ccccc1.Cl.Cl | Nc1nccc(Cl)n1 | Cc1sc(CCNc2nc(Nc3nccc(Cl)n3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)nc1-c1ccccc1 | sEH | 0 |
114,885,000 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1ccc2ccccc2n1 | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | O=C(N[Dy])[C@@H](Nc1nc(NCc2ccc3ccccc3n2)nc(NCc2nc3c(F)c(F)ccc3[nH]2)n1)c1ccsc1 | BRD4 | 0 |
99,061,609 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncn1 | Cl.NCCS(=O)(=O)Nc1ccccc1 | O=C(N[Dy])[C@H](Cc1ccc(F)cc1)Nc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2ccncn2)n1 | HSA | 0 |
163,509,831 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | COC(CN)C1CCOC1 | CCC(CC)(CNc1nc(NCC(OC)C2CCOC2)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1)OC | BRD4 | 0 |
273,249,792 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Cl.Cl.NCCC(=O)Nc1ccncc1 | O=C(C[C@H](Cc1cccs1)Nc1nc(NCCC(=O)Nc2ccncc2)nc(Nc2ccc(-c3ncc[nH]3)cc2)n1)N[Dy] | BRD4 | 0 |
197,527,452 | O=C(Nc1ccc(Cl)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(Br)cncc1CN.Cl.Cl | Nc1ncccc1C=O | Cc1c(Br)cncc1CNc1nc(Nc2ccc(Cl)c(C(=O)N[Dy])c2)nc(Nc2ncccc2C=O)n1 | BRD4 | 0 |
206,930,492 | O=C(Nc1ccc2cc(C(=O)O)ccc2c1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Cl)c(Cl)c1 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])c1ccc2cc(Nc3nc(NCC4OCCc5ccsc54)nc(Nc4cnc(Cl)c(Cl)c4)n3)ccc2c1 | sEH | 0 |
93,395,614 | O=C(N[C@@H](Cc1ccc(Br)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cl.NCc1cnoc1C1CC1 | O=C(N[Dy])[C@H](Cc1ccc(Br)cc1)Nc1nc(NCc2cnoc2C2CC2)nc(NCc2c(F)cccc2N2CCCC2)n1 | HSA | 0 |
156,330,980 | O=C(Nc1cc(-n2cccn2)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.N#Cc1ccc(CN)nc1 | Nc1nc[nH]n1 | N#Cc1ccc(CNc2nc(Nc3nc[nH]n3)nc(Nc3cc(-n4cccn4)ccc3C(=O)N[Dy])n2)nc1 | sEH | 0 |
268,453,478 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1nnc(CCCN)s1.Cl | CC(C)CC(C)(CN)NC(=O)c1cc(Cl)c(Cl)[nH]1.Cl | Cc1nnc(CCCNc2nc(NCC(C)(CC(C)C)NC(=O)c3cc(Cl)c(Cl)[nH]3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)s1 | sEH | 0 |
217,422,950 | O=C(Nc1cccnc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccno1 | Cc1ccc2cccc(N)c2n1 | Cc1ccc2cccc(Nc3nc(NCCNC(=O)c4ccno4)nc(Nc4cccnc4C(=O)N[Dy])n3)c2n1 | sEH | 0 |
125,870,983 | O=C(N[C@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC2(CCC2)CO1 | Cl.Nc1cc(O)ccn1 | O=C(N[Dy])[C@@H](Cc1ccc([N+](=O)[O-])cc1)Nc1nc(NCCC2CC3(CCC3)CO2)nc(Nc2cc(O)ccn2)n1 | HSA | 0 |
94,679,476 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O | Cc1cnc(CN)o1.Cl | Cc1cnc(CNc2nc(Nc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)nc(N[C@@H](Cc3ccc(C(F)(F)F)cc3)C(=O)N[Dy])n2)o1 | HSA | 0 |
180,462,451 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | N#Cc1c(N)cccc1F | Cc1ncc(N)cc1Br | Cc1ncc(Nc2nc(Nc3ccc(Br)c(C(=O)N[Dy])c3)nc(Nc3cccc(F)c3C#N)n2)cc1Br | HSA | 0 |
88,818,937 | O=C(N[C@@H](CC1CC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | Cc1ccc(CN)n1C | Cc1ccc(CNc2nc(NCC3Cc4ccccc4C3)nc(N[C@@H](CC3CC3)C(=O)N[Dy])n2)n1C | HSA | 0 |
195,614,362 | O=C(Nc1ccc(C(=O)O)nc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Cl.NCc1nnc2c(=O)[nH]ccn12 | O=C(N[Dy])c1ccc(Nc2nc(NCCCN3C(=O)CCC3=O)nc(NCc3nnc4c(=O)[nH]ccn34)n2)cn1 | HSA | 0 |
237,041,285 | O=C(O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Br)cc1 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Cc1cc(N)ccc1F | Cc1cc(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(NC(CC(=O)N[Dy])c3ccc(Br)cc3)n2)ccc1F | sEH | 0 |
115,215,760 | O=C(N[C@H](C(=O)O)c1ccsc1)OCC1c2ccccc2-c2ccccc21 | NCc1cccnc1OC(F)F | Cn1c(N)cc(=O)n(C)c1=O | Cn1c(Nc2nc(NCc3cccnc3OC(F)F)nc(N[C@H](C(=O)N[Dy])c3ccsc3)n2)cc(=O)n(C)c1=O | HSA | 0 |
243,235,076 | O=C(O)C[C@@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COc1ccncc1CN | CSc1nnc(CN)s1 | COc1ccncc1CNc1nc(NCc2nnc(SC)s2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(Br)cc2)n1 | sEH | 0 |
261,601,305 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCSCCN.Cl | COC(=O)c1sc(C)cc1N | CCSCCNc1nc(Nc2cc(C)sc2C(=O)OC)nc(N2CCC[C@H]2CC(=O)N[Dy])n1 | BRD4 | 0 |
98,767,428 | O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(Nc3cnc(C#N)c(C(F)(F)F)c3)nc(N[C@@H](Cc3ccc(F)cc3)C(=O)N[Dy])n2)CC1=O | BRD4 | 0 |
263,090,643 | O=C(O)C[C@H](C/C=C/c1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cn1cc(N)ccc1=O | Nc1cc(C(F)(F)F)cnc1Cl | Cn1cc(Nc2nc(Nc3cc(C(F)(F)F)cnc3Cl)nc(N[C@@H](C/C=C/c3ccccc3)CC(=O)N[Dy])n2)ccc1=O | BRD4 | 0 |
207,949,492 | O=C(Nc1cccc(-c2cccc(C(=O)O)c2)c1O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2[nH]ncc2c1 | CC(O)(CN)CN1CCOCC1 | CC(O)(CNc1nc(Nc2ccc3[nH]ncc3c2)nc(Nc2cccc(-c3cccc(C(=O)N[Dy])c3)c2O)n1)CN1CCOCC1 | HSA | 0 |
34,652,519 | COc1ccc(C(=O)O)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | Nc1ccc(-c2ccccc2)cn1 | NCCN1CCCOCC1 | COc1ccc(C(=O)N[Dy])c(Nc2nc(NCCN3CCCOCC3)nc(Nc3ccc(-c4ccccc4)cn3)n2)c1 | sEH | 0 |
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