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 |
|---|---|---|---|---|---|---|
79,446,895 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cccnc1[N+](=O)[O-] | COC(CN)CC(N)=O.Cl | COC(CNc1nc(Nc2cccnc2[N+](=O)[O-])nc(NC2(C(=O)N[Dy])CCCCC2)n1)CC(N)=O | HSA | 0 |
219,488,101 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | COc1ccc(CN)cc1CN1CCOCC1.Cl.Cl | COc1ccc(CNc2nc(NCc3cccc(-n4ccnn4)c3)nc(Nc3cnc(Cl)cc3C(=O)N[Dy])n2)cc1CN1CCOCC1 | HSA | 0 |
248,899,769 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cccc(-n2ccnn2)c1 | Nc1ccc(Cl)cc1F | O=C(C[C@@H](Cc1ccc(F)cc1)Nc1nc(NCc2cccc(-n3ccnn3)c2)nc(Nc2ccc(Cl)cc2F)n1)N[Dy] | sEH | 0 |
109,003,940 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(F)(F)CN.Cl | CN(CCN)C1CCOCC1 | CN(CCNc1nc(NCC(C)(F)F)nc(N[C@@H](Cc2cscn2)C(=O)N[Dy])n1)C1CCOCC1 | sEH | 0 |
33,038,011 | COc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)cc1OC | Cc1cc(F)ccc1N | Nc1nccc(=O)[nH]1 | COc1cc(Nc2nc(Nc3nccc(=O)[nH]3)nc(Nc3ccc(F)cc3C)n2)c(C(=O)N[Dy])cc1OC | HSA | 0 |
254,009,199 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CNC(=O)C(O)CN.Cl | CSc1ccc(CN)o1.Cl | CNC(=O)C(O)CNc1nc(NCc2ccc(SC)o2)nc(N[C@@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 0 |
146,189,388 | O=C(Nc1c(Cl)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(C)(CCN)OC | Nc1nnc(S)s1 | COC(C)(CCNc1nc(Nc2nnc(S)s2)nc(Nc2c(Cl)cc(F)cc2C(=O)N[Dy])n1)OC | BRD4 | 0 |
60,847,585 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Nc1ccc(N2CCOCC2)c(F)c1 | Cl.Cn1cc(CN)c(=O)[nH]c1=O | Cc1cccc(Nc2nc(NCc3cn(C)c(=O)[nH]c3=O)nc(Nc3ccc(N4CCOCC4)c(F)c3)n2)c1C(=O)N[Dy] | HSA | 0 |
254,313,340 | O=C(O)C[C@@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1CCN(CC(F)F)CC1 | NCCc1ccc(N2CCOCC2)c(F)c1 | O=C(C[C@@H](Cc1cccs1)Nc1nc(NCCc2ccc(N3CCOCC3)c(F)c2)nc(NCC2CCN(CC(F)F)CC2)n1)N[Dy] | HSA | 0 |
76,302,550 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | Nc1nc2c(s1)CCCC2 | CC(C)(C)c1nnc(CNc2nc(Nc3nc4c(s3)CCCC4)nc(NC3(C(=O)N[Dy])CCC3)n2)s1 | HSA | 0 |
281,272,391 | O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1cccc(N)n1 | Cl.Cl.NCc1nc2c(s1)CCC2 | COC(=O)c1cccc(Nc2nc(NCc3nc4c(s3)CCC4)nc(N3CCC[C@H]3C(=O)N3CCC[C@H]3C(=O)N[Dy])n2)n1 | sEH | 0 |
169,538,989 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cl.NCC1CCCC1 | O=C(N[Dy])c1ccc(Cl)cc1Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(NCC2CCCC2)n1 | HSA | 0 |
11,940,105 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | Nc1nc(F)cc(F)n1 | COc1cc(F)ccc1N | COc1cc(F)ccc1Nc1nc(Nc2nc(F)cc(F)n2)nc(N[C@@H](Cc2ccc(C(C)=O)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
239,329,822 | O=C(O)CC1(NC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | NCC1(N2CCOCC2)CC1 | Cl.Cl.NCC(=O)Nc1nccs1 | O=C(CC1(Nc2nc(NCC(=O)Nc3nccs3)nc(NCC3(N4CCOCC4)CC3)n2)CCCCC1)N[Dy] | HSA | 0 |
2,024,525 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(O)cn1 | Cc1sc(CN)nc1C(C)C | C#CC[C@@H](Nc1nc(NCc2nc(C(C)C)c(C)s2)nc(Nc2ccc(O)cn2)n1)C(=O)N[Dy] | sEH | 0 |
112,823,055 | O=C(N[C@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCNC(=O)c1ccn[nH]1 | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(NCCNC(=O)c3ccn[nH]3)nc(N[C@H](C(=O)N[Dy])C3CCCC3)n2)c1 | BRD4 | 0 |
248,848,127 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1sc(C)c(CN)c1Br.Cl | Nc1nc2ccc(Cl)cc2s1 | Cc1sc(C)c(CNc2nc(Nc3nc4ccc(Cl)cc4s3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(F)cc3)n2)c1Br | sEH | 0 |
266,888,859 | O=C(O)C[C@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Nc1ncnc2[nH]cnc12 | O=C(C[C@H](Cc1ccc(C(F)(F)F)cc1)Nc1nc(Nc2ncc(F)cn2)nc(Nc2ncnc3[nH]cnc23)n1)N[Dy] | BRD4 | 0 |
246,627,004 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-n1nc(C)c(CN)c1C.Cl.Cl | Cl.NCCCNC(=O)c1ccc(F)cc1 | Cc1ccccc1-n1nc(C)c(CNc2nc(NCCCNC(=O)c3ccc(F)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3)n2)c1C | HSA | 0 |
106,704,543 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 | COC(=O)c1ccc(N)cc1O | COC(=O)c1ccc(Nc2nc(Nc3nc(-c4cccc([N+](=O)[O-])c4)cs3)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)cc1O | BRD4 | 0 |
214,170,498 | O=C(Nc1cccc(I)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCn1cnc2sccc2c1=O | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1c(I)cccc1Nc1nc(NCCn2cnc3sccc3c2=O)nc(NCc2ccc(CN3CCCC3=O)cc2)n1 | BRD4 | 0 |
175,183,159 | O=C(Nc1cc(F)cc(F)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(F)c(F)cc1[N+](=O)[O-] | CCOc1cc2c(cc1CN)OC(C)C2.Cl | CCOc1cc2c(cc1CNc1nc(Nc3cc(F)c(F)cc3[N+](=O)[O-])nc(Nc3cc(F)cc(F)c3C(=O)N[Dy])n1)OC(C)C2 | HSA | 0 |
134,406,220 | O=C(Nc1c(Br)cc(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cccc2oc(CCN)nc12.Cl.Cl | NCCOc1cccnc1 | Cc1cccc2oc(CCNc3nc(NCCOc4cccnc4)nc(Nc4c(Br)cc(F)cc4C(=O)N[Dy])n3)nc12 | HSA | 0 |
249,058,554 | O=C(O)C[C@@H](Cc1ccc(F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1csc(=O)[nH]1 | Cc1ccncc1N | Cc1ccncc1Nc1nc(NCc2csc(=O)[nH]2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(F)cc2)n1 | BRD4 | 0 |
69,834,675 | N#Cc1cccc(C[C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)c1 | CCOC(=O)c1cnc(N)cn1 | Cl.Nc1cc(O)ccn1 | CCOC(=O)c1cnc(Nc2nc(Nc3cc(O)ccn3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(C#N)c3)n2)cn1 | BRD4 | 0 |
73,125,055 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCS(=O)(=O)N1CC(CN)C1.Cl | NCc1cn2cccc(F)c2n1 | CCS(=O)(=O)N1CC(CNc2nc(NCc3cn4cccc(F)c4n3)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)C1 | HSA | 0 |
226,497,149 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Cc1cc(O)cc(C)c1N | Cc1cc(O)cc(C)c1Nc1nc(Nc2cccc(-n3cncn3)c2)nc(Nc2nc3cc(C(=O)N[Dy])ccc3[nH]2)n1 | sEH | 0 |
210,206,128 | O=C(Nc1cccc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(F)c1 | Nc1cc(Br)cn2ccnc12 | O=C(N[Dy])c1cccc(Nc2nc(Nc3cncc(F)c3)nc(Nc3cc(Br)cn4ccnc34)n2)c1 | HSA | 0 |
18,083,908 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1ccsc1C(F)(F)F | Nc1nc2ccc(Cl)cc2o1 | CC(C)CC(Nc1nc(NCc2ccsc2C(F)(F)F)nc(Nc2nc3ccc(Cl)cc3o2)n1)C(=O)N[Dy] | HSA | 0 |
145,655,367 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | COC(=O)c1cc(N)cc(F)c1 | COC(=O)c1cc(F)cc(Nc2nc(NCCC(=O)NC3CCCC3)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
265,336,357 | O=C(O)C[C@H](Cc1ccc(Br)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCCN1C(=O)CCC1=O | Nc1ncnc(Cl)c1Cl | O=C(C[C@H](Cc1ccc(Br)cc1)Nc1nc(NCCCN2C(=O)CCC2=O)nc(Nc2ncnc(Cl)c2Cl)n1)N[Dy] | HSA | 0 |
113,737,947 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1ncccc1N | COc1cc(CN)sn1.Cl.Cl | COc1cc(CNc2nc(Nc3cccnc3C)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)sn1 | BRD4 | 0 |
157,600,619 | O=C(Nc1cc(Br)c(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ncc(N)cc1C(F)(F)F | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(Nc2cnc(C#N)c(C(F)(F)F)c2)nc(Nc2cc(Br)c(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
64,191,245 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Nc1cccnc1Cl | Nc1cc[nH]c(=O)c1 | N#Cc1ccc(C[C@@H](CC(=O)N[Dy])Nc2nc(Nc3cc[nH]c(=O)c3)nc(Nc3cccnc3Cl)n2)cc1 | sEH | 0 |
94,919,293 | O=C(N[C@@H](Cc1ccc(Cl)c(Cl)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN(C)c1ncccc1CN.Cl.Cl | CN(C)C(CN)c1ccco1 | CN(C)c1ncccc1CNc1nc(NCC(c2ccco2)N(C)C)nc(N[C@@H](Cc2ccc(Cl)c(Cl)c2)C(=O)N[Dy])n1 | HSA | 0 |
20,588,700 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc(CN2CCCCC2)c1 | Cn1ccnc1N | CCC(C)C(Nc1nc(Nc2cccc(CN3CCCCC3)c2)nc(Nc2nccn2C)n1)C(=O)N[Dy] | BRD4 | 0 |
158,379,160 | O=C(Nc1cc(Br)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccccc1-c1csc(N)n1 | Nc1cc(Cl)ccc1F | Cc1ccccc1-c1csc(Nc2nc(Nc3cc(Cl)ccc3F)nc(Nc3cc(Br)c(F)cc3C(=O)N[Dy])n2)n1 | HSA | 0 |
163,539,529 | O=C(Nc1cc(C(=O)O)ccc1Br)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | Cn1nccc1[C@@H]1OCC[C@H]1CN | CCON(C)C(=O)CNc1nc(NC[C@@H]2CCO[C@H]2c2ccnn2C)nc(Nc2cc(C(=O)N[Dy])ccc2Br)n1 | HSA | 0 |
203,155,809 | O=C(Nc1ccc(I)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cnsc1 | Nc1cccc(OC(F)F)c1 | O=C(N[Dy])c1cc(I)ccc1Nc1nc(NCc2cnsc2)nc(Nc2cccc(OC(F)F)c2)n1 | BRD4 | 0 |
116,679,314 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1ncccc1N | Cc1sc(C)c(CN)c1Br.Cl | CCOC(=O)c1ncccc1Nc1nc(NCc2c(C)sc(C)c2Br)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
153,682,114 | O=C(Nc1c(I)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | CC(F)(F)CN.Cl | CC(F)(F)CNc1nc(NCCC2OCCC2(C)C)nc(Nc2c(I)cccc2C(=O)N[Dy])n1 | HSA | 0 |
210,341,570 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CCOC1CCN | Cl.NCCS(=O)(=O)Nc1ccccc1 | CC1(C)CCOC1CCNc1nc(NCCS(=O)(=O)Nc2ccccc2)nc(Nc2cccc(C(=O)N[Dy])c2C(=O)O)n1 | sEH | 0 |
278,200,118 | O=C(O)Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | Cc1cc([N+](=O)[O-])c(N)cc1Cl | Cl.Cl.NCc1nc2c(s1)CCC2 | Cc1cc([N+](=O)[O-])c(Nc2nc(NCc3nc4c(s3)CCC4)nc(Nc3ccc(CC(=O)N[Dy])cc3)n2)cc1Cl | sEH | 0 |
215,770,727 | O=C(Nc1ccccc1C(=O)c1ccccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(CN)N1CCC1 | Cc1nc(Cl)c(N)c(Cl)n1 | Cc1nc(Cl)c(Nc2nc(NCC(C)N3CCC3)nc(Nc3ccccc3C(=O)c3ccccc3C(=O)N[Dy])n2)c(Cl)n1 | sEH | 0 |
177,952,436 | O=C(Nc1cc([N+](=O)[O-])ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)ccn1 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cc1cc(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(Nc3cc([N+](=O)[O-])ccc3C(=O)N[Dy])n2)ccn1 | sEH | 0 |
12,567,986 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC=C(Cl)Cl | Nc1nc2ccccc2o1 | CC(C)(C)OC(=O)CC(Nc1nc(NCC=C(Cl)Cl)nc(Nc2nc3ccccc3o2)n1)C(=O)N[Dy] | sEH | 0 |
8,196,227 | C=CCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCC1CCCC2(CCC2)C1O | Cl.NCCC1CN(c2ncnc3[nH]ncc23)c2ccccc21 | C=CCC[C@@H](Nc1nc(NCCC2CN(c3ncnc4[nH]ncc34)c3ccccc32)nc(NCC2CCCC3(CCC3)C2O)n1)C(=O)N[Dy] | sEH | 0 |
198,998,742 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccccc1N | C=CCSCCN | C=CCSCCNc1nc(Nc2ccccc2C#N)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | BRD4 | 0 |
199,961,429 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC1CC1 | Nc1cnc(Cl)cc1Cl | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(NCCC2CC2)nc(Nc2cnc(Cl)cc2Cl)n1 | sEH | 0 |
164,756,031 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(F)ccc1N | Cc1cscc1CN | COc1cc(F)ccc1Nc1nc(NCc2cscc2C)nc(Nc2cc(C(=O)N[Dy])ccc2C(=O)O)n1 | BRD4 | 0 |
9,538,015 | C=CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1ccccn1 | Cl.NCC1C=CCC1 | C=CC[C@@H](Nc1nc(NCc2ccccn2)nc(NCC2C=CCC2)n1)C(=O)N[Dy] | HSA | 0 |
109,637,503 | O=C(N[C@@H](Cc1cscn1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cn1nccc1CN1C[C@@H](F)C[C@H]1CN | COc1ccc(Cl)c(N)c1.Cl | COc1ccc(Cl)c(Nc2nc(NC[C@@H]3C[C@H](F)CN3Cc3ccnn3C)nc(N[C@@H](Cc3cscn3)C(=O)N[Dy])n2)c1 | HSA | 0 |
39,049,566 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(F)nc1 | Nc1ccc2c(c1)C(O)CCC2 | COc1cccc(C(=O)N[Dy])c1Nc1nc(Nc2ccc(F)nc2)nc(Nc2ccc3c(c2)C(O)CCC3)n1 | BRD4 | 0 |
103,616,837 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCON(C)C(=O)CN.Cl | COC(=O)c1ccsc1N | CCON(C)C(=O)CNc1nc(Nc2sccc2C(=O)OC)nc(N[C@@H](Cc2cccnc2)C(=O)N[Dy])n1 | sEH | 0 |
60,285,481 | Cc1cccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c1C(=O)O | Cc1cc(N)ccc1F | NCc1sncc1Br | Cc1cc(Nc2nc(NCc3sncc3Br)nc(Nc3cccc(C)c3C(=O)N[Dy])n2)ccc1F | HSA | 0 |
177,448,077 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)C(O)CCC2 | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | O=C1CCC(N2C(=O)c3cccc(Nc4nc(Nc5ccc6c(c5)C(O)CCC6)nc(Nc5cc(I)ccc5C(=O)N[Dy])n4)c3C2=O)C(=O)N1 | BRD4 | 0 |
49,652,855 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1cc(Br)c(Br)s1 | Cl.Cl.NCCC(=O)Nc1ccncc1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCCC(=O)Nc2ccncc2)nc(NCCc2cc(Br)c(Br)s2)n1 | sEH | 0 |
231,073,648 | O=C(Nc1ncc(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | CCOC(=O)c1cnc(N)cn1 | Cl.NCC(F)(F)C(N)=O | CCOC(=O)c1cnc(Nc2nc(NCC(F)(F)C(N)=O)nc(Nc3ncc(C(=O)N[Dy])s3)n2)cn1 | HSA | 0 |
102,532,393 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCOc1cc(N)ccn1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | CCOc1cc(Nc2nc(NCC34CC5CC(CC(C5)C3)C4)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)ccn1 | HSA | 0 |
76,891,226 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1c[nH]c2cc(Cl)ccc12 | Nc1cnc(Cl)cn1 | O=C(N[Dy])C1(Nc2nc(NCCc3c[nH]c4cc(Cl)ccc34)nc(Nc3cnc(Cl)cn3)n2)CCC1 | sEH | 0 |
210,606,239 | O=C(Nc1cccc(C(=O)O)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(N)cccc1F | Cc1cc(CN)c(C)o1 | Cc1cc(CNc2nc(Nc3cccc(F)c3C)nc(Nc3cccc(C(=O)N[Dy])c3C(=O)O)n2)c(C)o1 | sEH | 0 |
184,078,206 | O=C(Nc1ccc(C(=O)O)c(C(F)(F)F)c1)OCC1c2ccccc2-c2ccccc21 | Nc1nc(F)cc(F)n1 | CC(C)(C)c1cc(N)n[nH]1 | CC(C)(C)c1cc(Nc2nc(Nc3ccc(C(=O)N[Dy])c(C(F)(F)F)c3)nc(Nc3nc(F)cc(F)n3)n2)n[nH]1 | BRD4 | 0 |
111,323,117 | O=C(N[C@H](C(=O)O)C1CC1)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | N#Cc1ccc(N)cc1C(F)(F)F | COC(=O)c1scnc1Nc1nc(Nc2ccc(C#N)c(C(F)(F)F)c2)nc(N[C@H](C(=O)N[Dy])C2CC2)n1 | sEH | 0 |
244,359,504 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CSSCCN.Cl | CC(C)NC(=O)NCCN.Cl.Cl | CSSCCNc1nc(NCCNC(=O)NC(C)C)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(C(F)(F)F)cc2)n1 | BRD4 | 0 |
268,231,410 | O=C(O)C[C@H](Cc1ccc(Cl)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | COCOCCCN | COC(=O)c1cc(OC)c(OC)cc1N | COCOCCCNc1nc(Nc2cc(OC)c(OC)cc2C(=O)OC)nc(N[C@H](CC(=O)N[Dy])Cc2ccc(Cl)cc2)n1 | BRD4 | 0 |
223,230,760 | O=C(Nc1nc(-c2ccc(C(=O)O)cc2)cs1)OCC1c2ccccc2-c2ccccc21 | Nc1cccc(-n2cncn2)c1 | Nc1ccc2c(c1)C(=O)CCC2 | O=C(N[Dy])c1ccc(-c2csc(Nc3nc(Nc4cccc(-n5cncn5)c4)nc(Nc4ccc5c(c4)C(=O)CCC5)n3)n2)cc1 | HSA | 0 |
13,086,826 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C=CCOC(C)CN | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | C=CCOC(C)CNc1nc(NCc2ccc(N3CCOCC3)cc2C(F)(F)F)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n1 | HSA | 0 |
128,794,802 | O=C(N[C@H]1C=C[C@@H](C(=O)O)C1)OCC1c2ccccc2-c2ccccc21 | COc1cc(CN)c(Br)cn1 | Cl.NCC1CCN(c2ccc(Br)cc2)C1 | COc1cc(CNc2nc(NCC3CCN(c4ccc(Br)cc4)C3)nc(N[C@H]3C=C[C@@H](C(=O)N[Dy])C3)n2)c(Br)cn1 | sEH | 0 |
68,132,844 | N#Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.NCC=C(Cl)Cl | Cc1nc(N)ccc1Cl | Cc1nc(Nc2nc(NCC=C(Cl)Cl)nc(Nc3ccc(C#N)cc3C(=O)N[Dy])n2)ccc1Cl | BRD4 | 0 |
91,379,635 | O=C(N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Nc1ccc(Cl)cn1 | O=C(N[Dy])[C@H](Cc1c(F)c(F)c(F)c(F)c1F)Nc1nc(Nc2ccc3c(c2)CNCC3)nc(Nc2ccc(Cl)cn2)n1 | HSA | 0 |
40,314,050 | COc1nccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | C#Cc1cccc(N)c1 | CSc1nnc(CN)s1 | C#Cc1cccc(Nc2nc(NCc3nnc(SC)s3)nc(Nc3c(C(=O)N[Dy])ccnc3OC)n2)c1 | sEH | 0 |
73,723,974 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | COC(=O)c1nc(N)sc1Br | COC(=O)c1nc(Nc2nc(NCC(O)COc3ccccc3Br)nc(NC(CCc3ccccc3)C(=O)N[Dy])n2)sc1Br | BRD4 | 0 |
217,989,976 | O=C(Nc1ccnc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | Nc1cnc(Br)cn1 | CCC(CC)(CNc1nc(Nc2ccnc(C(=O)N[Dy])c2)nc(Nc2cnc(Br)cn2)n1)OC | HSA | 0 |
14,061,480 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O | Cl.Cl.NCc1nc2c(F)c(F)ccc2[nH]1 | CC(C)(C)OC(=O)CCC(Nc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)nc(Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)n1)C(=O)N[Dy] | BRD4 | 0 |
198,937,139 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | COC(=O)c1cc(Cl)ccc1N | COC(=O)c1cc(Cl)ccc1Nc1nc(NCc2ccnc(C(N)=O)c2)nc(Nc2ccc(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
43,856,424 | C[C@@H](OCc1ccccc1)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COc1cccc(F)c1CN | NCC1CCCCC(F)(F)C1 | COc1cccc(F)c1CNc1nc(NCC2CCCCC(F)(F)C2)nc(N[C@H](C(=O)N[Dy])[C@@H](C)OCc2ccccc2)n1 | BRD4 | 0 |
226,868,878 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | COc1ccc(CN)c(C)c1OC | Nc1ccc2ncccc2c1 | COc1ccc(CNc2nc(Nc3ccc4ncccc4c3)nc(Nc3nc4ccc(C(=O)N[Dy])cc4s3)n2)c(C)c1OC | HSA | 0 |
145,146,843 | O=C(Nc1c(Cl)cc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1cc(N)ccn1 | Cl.NCc1cscc1C(F)(F)F | COc1cc(Nc2nc(NCc3cscc3C(F)(F)F)nc(Nc3c(Cl)cc(Cl)nc3C(=O)N[Dy])n2)ccn1 | BRD4 | 0 |
122,448,864 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nc(N)ccc1Cl | CCOc1ccnc(N)c1 | CCOc1ccnc(Nc2nc(Nc3ccc(Cl)c(C)n3)nc(N[C@H](Cc3ccc(Cl)cc3)C(=O)N[Dy])n2)c1 | BRD4 | 0 |
150,295,439 | O=C(Nc1c(F)cc(C(=O)O)cc1F)OCC1c2ccccc2-c2ccccc21 | Nc1nc(Cl)cc(Cl)n1 | Nc1cncc(Cl)n1 | O=C(N[Dy])c1cc(F)c(Nc2nc(Nc3cncc(Cl)n3)nc(Nc3nc(Cl)cc(Cl)n3)n2)c(F)c1 | sEH | 0 |
3,006,900 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | NCc1cccnc1N1CCC(C(N)=O)CC1 | COC(=O)c1ccc2nc(N)sc2c1 | C#CC[C@@](C)(Nc1nc(NCc2cccnc2N2CCC(C(N)=O)CC2)nc(Nc2nc3ccc(C(=O)OC)cc3s2)n1)C(=O)N[Dy] | BRD4 | 0 |
275,487,116 | O=C(O)C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc(Cl)c1Cl | Nc1ccc([N+](=O)[O-])c(F)c1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | CC1(C)OB(c2ccc(Nc3nc(Nc4ccc([N+](=O)[O-])c(F)c4)nc(N[C@@H](CC(=O)N[Dy])c4cccc(Cl)c4Cl)n3)cc2)OC1(C)C | sEH | 0 |
10,965,914 | CC(=O)c1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC1(C)OB(c2ccc(N)cc2)OC1(C)C | COC(=O)c1ccc2nc(N)sc2c1 | COC(=O)c1ccc2nc(Nc3nc(Nc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)nc(N[C@@H](Cc4ccc(C(C)=O)cc4)C(=O)N[Dy])n3)sc2c1 | sEH | 0 |
43,308,108 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | NCc1ccccc1N1CCOCC1 | N#Cc1ccsc1N | CSc1ncc(Nc2nc(NCc3ccccc3N3CCOCC3)nc(Nc3sccc3C#N)n2)c(C(=O)N[Dy])n1 | BRD4 | 0 |
286,686,635 | O=C(O)[C@@H]1Cc2ccccc2N1C(=O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(CCN)CC1 | Cl.NCc1noc2ccc(F)cc12 | CN1CCN(CCNc2nc(NCc3noc4ccc(F)cc34)nc(N3c4ccccc4C[C@H]3C(=O)N[Dy])n2)CC1 | sEH | 0 |
155,179,807 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCCNC(=O)c1cnccn1 | Cl.NCC(F)(F)C(N)=O | NC(=O)C(F)(F)CNc1nc(NCCNC(=O)c2cnccn2)nc(Nc2c(OC(F)(F)F)cccc2C(=O)N[Dy])n1 | HSA | 0 |
79,162,402 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | N#Cc1cncnc1N | NCc1ccc(CN2CCCC2=O)cc1 | N#Cc1cncnc1Nc1nc(NCc2ccc(CN3CCCC3=O)cc2)nc(NC2(C(=O)N[Dy])CCCCC2)n1 | HSA | 0 |
224,050,293 | O=C(Nc1nc(C(F)(F)F)c(C(=O)O)s1)OCC1c2ccccc2-c2ccccc21 | N#Cc1ccc(N)c([N+](=O)[O-])c1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(Nc3nc(C(F)(F)F)c(C(=O)N[Dy])s3)nc(Nc3ccc(C#N)cc3[N+](=O)[O-])n2)n1 | BRD4 | 0 |
119,768,833 | O=C(N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cncc(Cl)n1 | Nc1cc(F)c(F)cc1Br | O=C(N[Dy])[C@@H](Cc1ccc(-c2ccccc2)cc1)Nc1nc(Nc2cncc(Cl)n2)nc(Nc2cc(F)c(F)cc2Br)n1 | HSA | 0 |
219,804,911 | O=C(Nc1cnc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1ccccc1CS(=O)(=O)N1CCOCC1 | Cn1nccc1[C@@H]1OCC[C@H]1CN | Cn1nccc1[C@@H]1OCC[C@H]1CNc1nc(NCc2ccccc2CS(=O)(=O)N2CCOCC2)nc(Nc2cnc(Cl)cc2C(=O)N[Dy])n1 | sEH | 0 |
290,472,324 | O=C(O)[C@H]1CCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc(-c2ccncc2)[nH]1 | NCCC(=O)N1CCN(c2ccccn2)CC1 | O=C(N[Dy])[C@H]1CCN1c1nc(NCCC(=O)N2CCN(c3ccccn3)CC2)nc(NCc2nnc(-c3ccncc3)[nH]2)n1 | BRD4 | 0 |
165,893,865 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | COc1nc(Br)ccc1N | CC1(CN)CCC2(CC1)OCCO2 | COc1nc(Br)ccc1Nc1nc(NCC2(C)CCC3(CC2)OCCO3)nc(Nc2cc(C(=O)N[Dy])ccc2C(F)(F)F)n1 | BRD4 | 0 |
63,359,116 | N#Cc1ccc(C[C@@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | CNC(=O)c1ccc(N)cc1F | N#Cc1cccc(N)n1 | CNC(=O)c1ccc(Nc2nc(Nc3cccc(C#N)n3)nc(N[C@H](CC(=O)N[Dy])Cc3ccc(C#N)cc3)n2)cc1F | HSA | 0 |
228,771,197 | O=C(Nc1nc2ncc(CNc3ccc(C(=O)O)cc3)nc2c(=O)[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ncccc1CO | Nc1ccc(-c2ccccc2)cn1 | O=C(N[Dy])c1ccc(NCc2cnc3nc(Nc4nc(Nc5ccc(-c6ccccc6)cn5)nc(Nc5ncccc5CO)n4)[nH]c(=O)c3n2)cc1 | sEH | 0 |
187,808,830 | O=C(Nc1ccc(C(=O)O)cc1)OCC1c2ccccc2-c2ccccc21 | Cc1ccncc1N | Nc1ccc(O)cc1C(F)(F)F | Cc1ccncc1Nc1nc(Nc2ccc(C(=O)N[Dy])cc2)nc(Nc2ccc(O)cc2C(F)(F)F)n1 | HSA | 0 |
42,759,852 | CSc1ncc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)n1 | COc1ccc(N)cn1 | Nc1nc(Cl)c2[nH]cnc2n1 | COc1ccc(Nc2nc(Nc3nc(Cl)c4[nH]cnc4n3)nc(Nc3cnc(SC)nc3C(=O)N[Dy])n2)cn1 | BRD4 | 0 |
106,019,344 | O=C(N[C@@H](Cc1cccs1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)c(N)c([N+](=O)[O-])c1 | Nc1ccc(F)cc1CO | Cc1cc(C)c(Nc2nc(Nc3ccc(F)cc3CO)nc(N[C@@H](Cc3cccs3)C(=O)N[Dy])n2)c([N+](=O)[O-])c1 | HSA | 0 |
78,371,636 | O=C(NC1(C(=O)O)CCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1cnc(Br)cn1 | COc1ncccc1N | COc1ncccc1Nc1nc(Nc2cnc(Br)cn2)nc(NC2(C(=O)N[Dy])CCCC2)n1 | sEH | 0 |
118,715,043 | O=C(N[C@H](Cc1cc(F)cc(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(F)cn1 | Nc1ccc(CC2COC(=O)N2)cc1 | O=C1NC(Cc2ccc(Nc3nc(Nc4ncc(F)cn4)nc(N[C@H](Cc4cc(F)cc(F)c4)C(=O)N[Dy])n3)cc2)CO1 | BRD4 | 0 |
240,836,258 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CC(O)CCN | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCCC(C)O)nc(N4CCC[C@@H]4COCC(=O)N[Dy])n3)nc12 | sEH | 0 |
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