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
|
|---|---|---|---|---|---|---|
174,124,268 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)cn1 | Cc1ccc(F)c(N)c1 | Cc1ccc(F)c(Nc2nc(Nc3ccc(Cl)cn3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)c1 | sEH | 0 |
36,131,075 | COc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | COC(=O)c1cc(N)ccc1F | COc1cncc(N)n1 | COC(=O)c1cc(Nc2nc(Nc3cncc(OC)n3)nc(Nc3ccc(OC)cc3C(=O)N[Dy])n2)ccc1F | sEH | 0 |
226,439,998 | O=C(Nc1nc2cc(C(=O)O)ccc2[nH]1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCC(N3CCOCC3)CC2)cc1 | CN1CC2(CCC1CN)CC2.Cl.Cl | CN1CC2(CCC1CNc1nc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3)nc(Nc3nc4cc(C(=O)N[Dy])ccc4[nH]3)n1)CC2 | HSA | 0 |
46,063,828 | Cc1c(Br)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CS(=O)(=O)NC1CCCC1CN.Cl | CSc1ccc(CN)o1.Cl | CSc1ccc(CNc2nc(NCC3CCCC3NS(C)(=O)=O)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3C)n2)o1 | HSA | 0 |
242,618,524 | O=C(O)COc1cccc(-c2csc(NC(=O)OCC3c4ccccc4-c4ccccc43)n2)c1 | NCCC(=O)NC1CCCC1 | Cc1cc(N)ccc1Cl | Cc1cc(Nc2nc(NCCC(=O)NC3CCCC3)nc(Nc3nc(-c4cccc(OCC(=O)N[Dy])c4)cs3)n2)ccc1Cl | HSA | 0 |
259,456,626 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | CNC(=O)COCCN.Cl | Cc1cc(N)cc(Cl)c1 | CNC(=O)COCCNc1nc(Nc2cc(C)cc(Cl)c2)nc(N[C@H](CC(=O)N[Dy])c2cccc([N+](=O)[O-])c2)n1 | BRD4 | 0 |
200,334,704 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc2c(c1)CNCC2 | Cn1nnc(N)n1 | Cn1nnc(Nc2nc(Nc3ccc4c(c3)CNCC4)nc(Nc3ccc(Cl)nc3C(=O)N[Dy])n2)n1 | sEH | 0 |
249,577,858 | O=C(O)C[C@@H](Cc1ccc(I)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CCC(CC)(CN)OC | CN1CC(CN)CC1=O | CCC(CC)(CNc1nc(NCC2CC(=O)N(C)C2)nc(N[C@@H](CC(=O)N[Dy])Cc2ccc(I)cc2)n1)OC | HSA | 0 |
198,958,017 | O=C(Nc1ccc(Cl)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2c(=O)[nH]ccn12 | Cc1cccc2sc(N)nc12 | Cc1cccc2sc(Nc3nc(NCc4nnc5c(=O)[nH]ccn45)nc(Nc4ccc(Cl)cc4C(=O)N[Dy])n3)nc12 | BRD4 | 0 |
230,079,440 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1scnc1N | Cl.NCc1noc2ccc(F)cc12 | COC(=O)c1scnc1Nc1nc(NCc2noc3ccc(F)cc23)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | sEH | 0 |
17,910,775 | CC(C)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.Cl.NCCc1nccn1C(F)F | CC(CN)Cn1cccn1 | CC(C)CC(Nc1nc(NCCc2nccn2C(F)F)nc(NCC(C)Cn2cccn2)n1)C(=O)N[Dy] | HSA | 0 |
141,897,767 | O=C(Nc1c(C(=O)O)cnn1CCO)OCC1c2ccccc2-c2ccccc21 | COc1ccc(N)cn1 | Cc1cc(N)n[nH]1 | COc1ccc(Nc2nc(Nc3cc(C)[nH]n3)nc(Nc3c(C(=O)N[Dy])cnn3CCO)n2)cn1 | sEH | 0 |
91,842,139 | O=C(N[C@@H](Cc1cc(F)c(F)c(F)c1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Nc1ccc(O)cn1 | Cc1c(CNc2nc(Nc3ccc(O)cn3)nc(N[C@@H](Cc3cc(F)c(F)c(F)c3)C(=O)N[Dy])n2)oc2ccc(F)cc12 | HSA | 0 |
23,715,452 | CCS(=O)(=O)c1cc(C(=O)O)c(OC)cc1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | Cc1ccc(CN)nc1C.Cl.Cl | CCS(=O)(=O)c1cc(C(=O)N[Dy])c(OC)cc1Nc1nc(NCc2ccc(C)c(C)n2)nc(Nc2c(F)cccc2F)n1 | sEH | 0 |
12,162,317 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | COC(=O)c1cc(N)ccc1Cl | Nc1nc[nH]n1 | COC(=O)c1cc(Nc2nc(Nc3nc[nH]n3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)ccc1Cl | sEH | 0 |
51,600,467 | Cc1cc(C)c(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cc1ccc(N)cc1Br | Nc1ncnc2[nH]cnc12 | Cc1cc(C)c(Nc2nc(Nc3ccc(C)c(Br)c3)nc(Nc3ncnc4[nH]cnc34)n2)c(C(=O)N[Dy])c1 | sEH | 0 |
86,408,835 | O=C(N[C@@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | C=CCOC(C)CN | C=CCOC(C)CNc1nc(Nc2nc(C)cc(C)n2)nc(N[C@@H](C(=O)N[Dy])C2CCCCC2)n1 | BRD4 | 0 |
244,724,447 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cn1cc(CN)cn1 | Nc1nc2c(Br)cccc2s1 | Cn1cc(CNc2nc(Nc3nc4c(Br)cccc4s3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cn1 | sEH | 0 |
194,557,725 | O=C(Nc1ccc(C(=O)O)cn1)OCC1c2ccccc2-c2ccccc21 | Cl.NCCc1ccno1 | NCc1cn(-c2ccccc2)nc1-c1ccncc1 | O=C(N[Dy])c1ccc(Nc2nc(NCCc3ccno3)nc(NCc3cn(-c4ccccc4)nc3-c3ccncc3)n2)nc1 | BRD4 | 0 |
20,281,177 | CCC(C)C(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NCc1nnc2c(=O)[nH]ccn12 | N#Cc1ccsc1N | CCC(C)C(Nc1nc(NCc2nnc3c(=O)[nH]ccn23)nc(Nc2sccc2C#N)n1)C(=O)N[Dy] | HSA | 0 |
99,700,374 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1CC(CC(N)=O)CO1 | NCC1CN2CCN1CC2 | NC(=O)CC1COC(CNc2nc(NCC3CN4CCN3CC4)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)C1 | BRD4 | 0 |
61,210,703 | Cc1ccccc1[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2-c2ccccc21 | COC(=O)c1nccnc1N | Nc1nc(OCc2ccccc2)c2nc[nH]c2n1 | COC(=O)c1nccnc1Nc1nc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)nc(N[C@H](CC(=O)N[Dy])c2ccccc2C)n1 | sEH | 0 |
244,464,065 | O=C(O)C[C@@H](Cc1ccc(C(F)(F)F)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)cn1 | Cl.NCc1ccc(CN2C(=O)CNC2=O)cc1 | Cc1cnc(Nc2nc(NCc3ccc(CN4C(=O)CNC4=O)cc3)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(C(F)(F)F)cc3)n2)cn1 | sEH | 0 |
56,708,214 | Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | CC(CN)S(=O)(=O)N1CCN(c2ccccc2)CC1.Cl.Cl | CC1CCCC(CN)O1 | Cc1ccc(C[C@H](Nc2nc(NCC3CCCC(C)O3)nc(NCC(C)S(=O)(=O)N3CCN(c4ccccc4)CC3)n2)C(=O)N[Dy])cc1 | BRD4 | 0 |
263,727,544 | O=C(O)C[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC1(F)CCN(CCN)C1.Cl.Cl | Nc1ncc(-c2ccccc2)s1 | CC1(F)CCN(CCNc2nc(Nc3ncc(-c4ccccc4)s3)nc(N[C@H](CC(=O)N[Dy])Cc3c(F)c(F)c(F)c(F)c3F)n2)C1 | HSA | 0 |
25,794,186 | CN(C(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](CC1CCCCC1)C(=O)O | NCC1(N2CCOCC2)CC1 | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(NCC4(N5CCOCC5)CC4)nc(N(C)[C@@H](CC4CCCCC4)C(=O)N[Dy])n3)ccc12 | BRD4 | 0 |
49,677,423 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ccnc(C(N)=O)c1 | Cl.NCC12CC3CC(CC(C3)C1)C2 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCc2ccnc(C(N)=O)c2)nc(NCC23CC4CC(CC(C4)C2)C3)n1 | BRD4 | 0 |
252,448,122 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | NCCNC(=O)c1cccnc1 | Cc1ccc([N+](=O)[O-])c(N)n1 | Cc1ccc([N+](=O)[O-])c(Nc2nc(NCCNC(=O)c3cccnc3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)n1 | BRD4 | 0 |
1,726,338 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Cl.NC[C@@H]1CCCO1 | Nc1nccc(Cl)n1 | C#CC[C@@H](Nc1nc(NC[C@@H]2CCCO2)nc(Nc2nccc(Cl)n2)n1)C(=O)N[Dy] | BRD4 | 0 |
1,980,400 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(Br)c(F)n1 | Nc1cc[nH]c(=O)n1 | C#CC[C@@H](Nc1nc(Nc2ccc(Br)c(F)n2)nc(Nc2cc[nH]c(=O)n2)n1)C(=O)N[Dy] | HSA | 0 |
238,264,875 | O=C(O)CC1(CNC(=O)OCC2c3ccccc3-c3ccccc32)CCCCC1 | NCCC(=O)NC1CCCC1 | Cl.Cl.NCc1nccn1-c1ccccc1 | O=C(CC1(CNc2nc(NCCC(=O)NC3CCCC3)nc(NCc3nccn3-c3ccccc3)n2)CCCCC1)N[Dy] | BRD4 | 0 |
2,022,418 | C#CC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | Nc1ccc(N2CCOCC2=O)cc1 | N#Cc1c(N)sc2c1CCCC2 | C#CC[C@@H](Nc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Nc2sc3c(c2C#N)CCCC3)n1)C(=O)N[Dy] | HSA | 0 |
100,988,982 | O=C(N[C@@H](Cc1ccc(I)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC(=O)NC1CCCC1 | N#Cc1ccccc1N | N#Cc1ccccc1Nc1nc(NCCC(=O)NC2CCCC2)nc(N[C@@H](Cc2ccc(I)cc2)C(=O)N[Dy])n1 | BRD4 | 0 |
117,575,354 | O=C(N[C@H](CCC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccncc1Cl | Cc1nncn1CCCN.Cl | Cc1nncn1CCCNc1nc(Nc2ccncc2Cl)nc(N[C@H](CCC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
114,181,145 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(-c2ncc[nH]2)cc1 | Cc1nnsc1CN | Cc1nnsc1CNc1nc(Nc2ccc(-c3ncc[nH]3)cc2)nc(N[C@H](C(=O)N[Dy])C2CCCCC2)n1 | sEH | 0 |
13,074,702 | CC(C)(C)OC(=O)CCC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | C#Cc1ccc(N)cc1 | COc1cncc(N)c1 | C#Cc1ccc(Nc2nc(Nc3cncc(OC)c3)nc(NC(CCC(=O)OC(C)(C)C)C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
15,532,612 | CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)[C@H](C(=O)O)C1 | COc1cccc(N)c1F | Cc1cc(N)ncc1[N+](=O)[O-] | COc1cccc(Nc2nc(Nc3cc(C)c([N+](=O)[O-])cn3)nc(N[C@@H]3CN(C(=O)OC(C)(C)C)C[C@H]3C(=O)N[Dy])n2)c1F | HSA | 0 |
38,858,304 | COc1cccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | NCC(O)COc1ccccc1Br | CC(C)NC(=O)NCCN.Cl.Cl | COc1cccc(C(=O)N[Dy])c1Nc1nc(NCCNC(=O)NC(C)C)nc(NCC(O)COc2ccccc2Br)n1 | BRD4 | 0 |
259,783,698 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1cccc([N+](=O)[O-])c1 | Cl.Cl.NCc1cc2n(n1)CCCO2 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(NCc3cc4n(n3)CCCO4)nc(N[C@H](CC(=O)N[Dy])c3cccc([N+](=O)[O-])c3)n2)n1 | BRD4 | 0 |
227,448,291 | O=C(Nc1nc2ccc(C(=O)O)cc2s1)OCC1c2ccccc2-c2ccccc21 | Nc1c(F)cccc1F | Nc1n[nH]c2ccc([N+](=O)[O-])cc12 | O=C(N[Dy])c1ccc2nc(Nc3nc(Nc4c(F)cccc4F)nc(Nc4n[nH]c5ccc([N+](=O)[O-])cc45)n3)sc2c1 | BRD4 | 0 |
224,980,272 | O=C(Nc1nc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)CC1CC1 | Cc1cc2cc(CN)ccc2[nH]1 | Cc1cc2cc(CNc3nc(NCC(F)(F)CC4CC4)nc(Nc4nc(Cl)ccc4C(=O)N[Dy])n3)ccc2[nH]1 | BRD4 | 0 |
58,224,352 | Cc1ccc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(C(=O)O)c1 | Cl.Cl.NCCc1nnc2c(=O)[nH]ccn12 | Cl.NC1CCC(=O)CC1 | Cc1ccc(Nc2nc(NCCc3nnc4c(=O)[nH]ccn34)nc(NC3CCC(=O)CC3)n2)c(C(=O)N[Dy])c1 | HSA | 0 |
276,294,762 | O=C(O)C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1cocn1 | Nc1cc(N2CCCC2)ccn1 | O=C(C[C@H]1CCCN1c1nc(NCc2cocn2)nc(Nc2cc(N3CCCC3)ccn2)n1)N[Dy] | BRD4 | 0 |
151,780,432 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1cc(C)nc(N)n1 | CN1CCN(C(=O)CCN)CC1 | Cc1cc(C)nc(Nc2nc(NCCC(=O)N3CCN(C)CC3)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
78,803,419 | O=C(NC1(C(=O)O)CCCCC1)OCC1c2ccccc2-c2ccccc21 | Cc1cc(N)cc(F)c1 | Cc1cc(Cl)nc(Cl)c1N | Cc1cc(F)cc(Nc2nc(Nc3c(C)cc(Cl)nc3Cl)nc(NC3(C(=O)N[Dy])CCCCC3)n2)c1 | HSA | 0 |
262,172,487 | O=C(O)C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cc(N)ccc1Cl | Cc1cc(=O)oc2cc(N)ccc12 | Cc1cc(=O)oc2cc(Nc3nc(Nc4ccc(Cl)c(C#N)c4)nc(N4CCC[C@H]4CC(=O)N[Dy])n3)ccc12 | BRD4 | 0 |
2,504,385 | C#CC[C@@](C)(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CSc1ccc(CN)cc1C#N.Cl | Cc1nnc(N)o1 | C#CC[C@@](C)(Nc1nc(NCc2ccc(SC)c(C#N)c2)nc(Nc2nnc(C)o2)n1)C(=O)N[Dy] | BRD4 | 0 |
176,529,619 | O=C(Nc1cc(I)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ccc(O)c(N)c1 | CN1CC(CCN)CC1=O | CN1CC(CCNc2nc(Nc3cc(C(C)(C)C)ccc3O)nc(Nc3cc(I)ccc3C(=O)N[Dy])n2)CC1=O | HSA | 0 |
199,924,068 | O=C(Nc1ccc(Cl)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(F)(F)C1CC1 | Nc1nccc(-c2cccnc2)n1 | O=C(N[Dy])c1nc(Cl)ccc1Nc1nc(NCC(F)(F)C2CC2)nc(Nc2nccc(-c3cccnc3)n2)n1 | BRD4 | 0 |
22,502,978 | CCOc1cc(NC(=O)OCC2c3ccccc3-c3ccccc32)c(Cl)cc1C(=O)O | N#Cc1cccnc1N | Nc1cc(CO)ccn1 | CCOc1cc(Nc2nc(Nc3cc(CO)ccn3)nc(Nc3ncccc3C#N)n2)c(Cl)cc1C(=O)N[Dy] | sEH | 0 |
72,002,473 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CCC1COCCN1CCN.Cl.Cl | Nc1ncc(Cl)nc1Cl | CCC1COCCN1CCNc1nc(Nc2ncc(Cl)nc2Cl)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | HSA | 0 |
87,188,150 | O=C(N[C@@H](C/C=C/c1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1ocnc1CN.Cl | NCCc1nccc(C2CC2)n1 | CC(C)(C)c1ocnc1CNc1nc(NCCc2nccc(C3CC3)n2)nc(N[C@@H](C/C=C/c2ccccc2)C(=O)N[Dy])n1 | sEH | 0 |
284,191,275 | O=C(O)[C@@H]1C[C@@H]2CCCC[C@@H]2N1C(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(N2CCOCC2)cc1 | NCc1sncc1Br | O=C(N[Dy])[C@@H]1C[C@@H]2CCCC[C@@H]2N1c1nc(NCc2sncc2Br)nc(Nc2ccc(N3CCOCC3)cc2)n1 | BRD4 | 0 |
155,552,449 | O=C(Nc1c(OC(F)(F)F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(Cl)c(F)c(Cl)c1 | CCOC(=O)c1coc(N)n1 | CCOC(=O)c1coc(Nc2nc(Nc3cc(Cl)c(F)c(Cl)c3)nc(Nc3c(OC(F)(F)F)cccc3C(=O)N[Dy])n2)n1 | HSA | 0 |
137,698,125 | O=C(Nc1c(C(=O)O)ccc(Br)c1F)OCC1c2ccccc2-c2ccccc21 | Cc1cnc(N)s1 | Nc1cc(F)cc(F)c1 | Cc1cnc(Nc2nc(Nc3cc(F)cc(F)c3)nc(Nc3c(C(=O)N[Dy])ccc(Br)c3F)n2)s1 | BRD4 | 0 |
14,396,200 | CC(C)(C)OC(=O)N1CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1C(=O)O | COc1c(F)ccc(F)c1CN.Cl | Nc1ccc(F)nc1 | COc1c(F)ccc(F)c1CNc1nc(Nc2ccc(F)nc2)nc(N2CCN(C(=O)OC(C)(C)C)C2C(=O)N[Dy])n1 | HSA | 0 |
280,089,490 | O=C(O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | COC(=O)c1cc(N)cc(F)c1 | CCN(CCCNc1nc(Nc2cc(F)cc(C(=O)OC)c2)nc(N2CCC[C@H]2C(=O)N[Dy])n1)S(C)(=O)=O | HSA | 0 |
94,404,299 | O=C(N[C@@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | N#Cc1cccnc1N | Nc1cc(Cl)nc(Cl)c1[N+](=O)[O-] | N#Cc1cccnc1Nc1nc(Nc2cc(Cl)nc(Cl)c2[N+](=O)[O-])nc(N[C@@H](Cc2ccc(C(F)(F)F)cc2)C(=O)N[Dy])n1 | sEH | 0 |
251,693,538 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(C#N)c1ccc(N)cc1 | NCC1(c2ccc(Cl)cc2Cl)CCCC1 | CC(C)(C#N)c1ccc(Nc2nc(NCC3(c4ccc(Cl)cc4Cl)CCCC3)nc(N[C@@H](CC(=O)N[Dy])Cc3cccc(F)c3)n2)cc1 | BRD4 | 0 |
150,784,038 | O=C(Nc1c(F)ccc(Br)c1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1nccn1-c1ncccc1CN | CC(O)(CN)c1ccsc1 | Cc1nccn1-c1ncccc1CNc1nc(NCC(C)(O)c2ccsc2)nc(Nc2c(F)ccc(Br)c2C(=O)N[Dy])n1 | BRD4 | 0 |
107,812,565 | O=C(N[C@@H](Cc1ccsc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ncc(-c2ccccc2)s1 | Cl.NCC1OCCc2ccsc21 | O=C(N[Dy])[C@H](Cc1ccsc1)Nc1nc(NCC2OCCc3ccsc32)nc(Nc2ncc(-c3ccccc3)s2)n1 | sEH | 0 |
100,032,939 | O=C(N[C@@H](Cc1ccc(F)cc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cl)c(F)c1 | COc1ccc(N)cc1Cl.Cl | COc1ccc(Nc2nc(Nc3ccc(Cl)c(F)c3)nc(N[C@@H](Cc3ccc(F)cc3F)C(=O)N[Dy])n2)cc1Cl | BRD4 | 0 |
166,271,813 | O=C(Nc1cc(C(=O)O)ccc1C(F)(F)F)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1nnc2ncccn12 | Nc1ccncn1 | O=C(N[Dy])c1ccc(C(F)(F)F)c(Nc2nc(NCc3nnc4ncccn34)nc(Nc3ccncn3)n2)c1 | sEH | 0 |
291,558,425 | O=C(O)[C@H]1COCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCc1ncon1 | CCOC(=O)c1c(C)csc1N | CCOC(=O)c1c(C)csc1Nc1nc(NCc2ncon2)nc(N2CCOC[C@@H]2C(=O)N[Dy])n1 | sEH | 0 |
173,246,859 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC(=O)Nc1cccc(N)n1 | Nc1nc2cccc(Br)n2n1 | CC(=O)Nc1cccc(Nc2nc(Nc3nc4cccc(Br)n4n3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)n1 | BRD4 | 0 |
128,186,730 | O=C(N[C@H](Cc1csc2ccccc12)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NC1=NC(=O)CS1 | Cl.Cn1cc(CN)c(Br)n1 | Cn1cc(CNc2nc(NC3=NC(=O)CS3)nc(N[C@H](Cc3csc4ccccc34)C(=O)N[Dy])n2)c(Br)n1 | BRD4 | 0 |
133,597,904 | O=C(Nc1c(Br)cc(C(=O)O)cc1Br)OCC1c2ccccc2-c2ccccc21 | Cn1ccc2cc(N)ccc21 | CN(C)c1ncccc1CN.Cl.Cl | CN(C)c1ncccc1CNc1nc(Nc2ccc3c(ccn3C)c2)nc(Nc2c(Br)cc(C(=O)N[Dy])cc2Br)n1 | sEH | 0 |
104,582,748 | O=C(N[C@@H](Cc1cccnc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | Cl.NCC1CCCOC1 | O=C(N[Dy])[C@H](Cc1cccnc1)Nc1nc(NCC2CCCOC2)nc(Nc2noc3ccc(F)cc23)n1 | BRD4 | 0 |
113,336,446 | O=C(N[C@H](C(=O)O)C1CCCCC1)OCC1c2ccccc2-c2ccccc21 | CC(C)(C)c1nnc(CN)s1.Cl | NCCN1CCCOCC1 | CC(C)(C)c1nnc(CNc2nc(NCCN3CCCOCC3)nc(N[C@H](C(=O)N[Dy])C3CCCCC3)n2)s1 | HSA | 0 |
173,294,580 | O=C(Nc1cc(F)c(F)cc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CCN)C(=O)N1.Cl | NCCOc1cccnc1 | CC1(C)CC(CCNc2nc(NCCOc3cccnc3)nc(Nc3cc(F)c(F)cc3C(=O)N[Dy])n2)C(=O)N1 | BRD4 | 0 |
257,894,005 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(Cl)cc1 | NCCN1CC[C@@H](O)C1 | Cl.NCc1ncon1 | O=C(C[C@@H](Nc1nc(NCCN2CC[C@@H](O)C2)nc(NCc2ncon2)n1)c1ccc(Cl)cc1)N[Dy] | HSA | 0 |
85,665,330 | O=C(N[C@@H](C(=O)O)C1CCCC1)OCC1c2ccccc2-c2ccccc21 | Cn1cncc1C(CN)N1CCCC1 | Nc1ccnc(Cl)n1 | Cn1cncc1C(CNc1nc(Nc2ccnc(Cl)n2)nc(N[C@@H](C(=O)N[Dy])C2CCCC2)n1)N1CCCC1 | BRD4 | 0 |
52,392,357 | Cc1cc(Cl)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | CCN(CCCN)S(C)(=O)=O | Nc1ccc(N2CCOCC2=O)cc1 | CCN(CCCNc1nc(Nc2ccc(N3CCOCC3=O)cc2)nc(Nc2c(C)cc(Cl)cc2C(=O)N[Dy])n1)S(C)(=O)=O | BRD4 | 0 |
252,543,196 | O=C(O)C[C@@H](Cc1cccc(F)c1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1cc(N2CCNCC2)ccc1[N+](=O)[O-] | Cl.Cl.NCCn1cc(C2CC2)nn1 | O=C(C[C@@H](Cc1cccc(F)c1)Nc1nc(NCCn2cc(C3CC3)nn2)nc(Nc2cc(N3CCNCC3)ccc2[N+](=O)[O-])n1)N[Dy] | HSA | 0 |
256,998,936 | O=C(O)C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(C(F)(F)F)cc1 | Nc1ccc2ncoc2c1 | Cl.NCc1nc2ccccc2c(=O)[nH]1 | O=C(C[C@@H](Nc1nc(NCc2nc3ccccc3c(=O)[nH]2)nc(Nc2ccc3ncoc3c2)n1)c1ccc(C(F)(F)F)cc1)N[Dy] | BRD4 | 0 |
151,435,149 | O=C(Nc1c(F)cccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | C#Cc1ccc(N)cc1 | COc1ccc(N)c(Cl)c1 | C#Cc1ccc(Nc2nc(Nc3ccc(OC)cc3Cl)nc(Nc3c(F)cccc3C(=O)N[Dy])n2)cc1 | BRD4 | 0 |
71,924,378 | O=C(NC(CC1CCCCC1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | C=CCSCCN | Cl.NCC1CCC2(CCC2)CO1 | C=CCSCCNc1nc(NCC2CCC3(CCC3)CO2)nc(NC(CC2CCCCC2)C(=O)N[Dy])n1 | sEH | 0 |
73,761,729 | O=C(NC(CCc1ccccc1)C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCCC1CSC1 | NCc1cn2cccc(F)c2n1 | O=C(N[Dy])C(CCc1ccccc1)Nc1nc(NCCC2CSC2)nc(NCc2cn3cccc(F)c3n2)n1 | BRD4 | 0 |
49,609,372 | Cc1cc(Br)cc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCC=C(Cl)Cl | Cl.NCC1CC(CC(N)=O)CO1 | Cc1cc(Br)cc(C(=O)N[Dy])c1Nc1nc(NCC=C(Cl)Cl)nc(NCC2CC(CC(N)=O)CO2)n1 | HSA | 0 |
66,757,196 | N#Cc1ccc(C[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1 | COc1nc(Br)ccc1N | Nc1nnc(S)s1 | COc1nc(Br)ccc1Nc1nc(Nc2nnc(S)s2)nc(N[C@@H](Cc2ccc(C#N)cc2)C(=O)N[Dy])n1 | sEH | 0 |
293,561,210 | O=C(O)[C@H]1Cc2ccccc2CN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cl.NCCC1CC2(CCC2)CO1 | O=C(N[Dy])[C@H]1Cc2ccccc2CN1c1nc(NCCC2CC3(CCC3)CO2)nc(NCc2cc(Br)cc3cccnc23)n1 | sEH | 0 |
165,595,521 | O=C(Nc1cc(C(=O)O)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Nc1noc2ccc(F)cc12 | NCc1ccc(CN2CCCC2=O)cc1 | O=C(N[Dy])c1ccc(C(=O)O)c(Nc2nc(NCc3ccc(CN4CCCC4=O)cc3)nc(Nc3noc4ccc(F)cc34)n2)c1 | BRD4 | 0 |
29,406,254 | COc1c(F)ccc(C(=O)O)c1NC(=O)OCC1c2ccccc2-c2ccccc21 | Nc1ncncc1Br | COc1cccc(-c2cc(N)on2)c1 | COc1cccc(-c2cc(Nc3nc(Nc4ncncc4Br)nc(Nc4c(C(=O)N[Dy])ccc(F)c4OC)n3)on2)c1 | sEH | 0 |
189,860,257 | O=C(Nc1ccc(C(=O)O)cc1Cl)OCC1c2ccccc2-c2ccccc21 | COc1cnc(N)cn1 | CC(CN)c1c(Cl)cccc1Cl | COc1cnc(Nc2nc(NCC(C)c3c(Cl)cccc3Cl)nc(Nc3ccc(C(=O)N[Dy])cc3Cl)n2)cn1 | HSA | 0 |
12,010,022 | CC(C)(C)OC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CC(C)(C#N)c1ccc(N)cc1 | Cc1cc(N)ncc1[N+](=O)[O-] | Cc1cc(Nc2nc(Nc3ccc(C(C)(C)C#N)cc3)nc(NC(CC(=O)OC(C)(C)C)C(=O)N[Dy])n2)ncc1[N+](=O)[O-] | sEH | 0 |
282,776,136 | O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21 | Cl.NCCC[C@@H]1NC(=O)NC1=O | Cc1ccc(F)c(N)c1 | Cc1ccc(F)c(Nc2nc(NCCC[C@@H]3NC(=O)NC3=O)nc(N3CSC[C@H]3C(=O)N[Dy])n2)c1 | BRD4 | 0 |
76,334,481 | O=C(NC1(C(=O)O)CCC1)OCC1c2ccccc2-c2ccccc21 | CC1(C)CC(CN)C(C)(C)O1 | NCc1ccc(N2CCOCC2)cc1C(F)(F)F | CC1(C)CC(CNc2nc(NCc3ccc(N4CCOCC4)cc3C(F)(F)F)nc(NC3(C(=O)N[Dy])CCC3)n2)C(C)(C)O1 | BRD4 | 0 |
272,828,985 | O=C(O)C[C@H](Cc1cccs1)NC(=O)OCC1c2ccccc2-c2ccccc21 | Cl.Cl.NCC1(N2CCOCC2)CCOCC1 | CCC(C)(O)CCN | CCC(C)(O)CCNc1nc(NCC2(N3CCOCC3)CCOCC2)nc(N[C@H](CC(=O)N[Dy])Cc2cccs2)n1 | BRD4 | 0 |
247,349,842 | O=C(O)C[C@@H](Cc1ccc(Cl)cc1Cl)NC(=O)OCC1c2ccccc2-c2ccccc21 | CC(C)(CN)CCS(C)(=O)=O.Cl | Cc1cc(CN)cc(Cl)n1.Cl.Cl | Cc1cc(CNc2nc(NCC(C)(C)CCS(C)(=O)=O)nc(N[C@@H](CC(=O)N[Dy])Cc3ccc(Cl)cc3Cl)n2)cc(Cl)n1 | HSA | 0 |
69,415,944 | N#Cc1ccc([C@H](CC(=O)O)NC(=O)OCC2c3ccccc3-c3ccccc32)cc1 | NCCN1CCC2(C1)OCCO2 | CCOC(=O)c1ncccc1N | CCOC(=O)c1ncccc1Nc1nc(NCCN2CCC3(C2)OCCO3)nc(N[C@@H](CC(=O)N[Dy])c2ccc(C#N)cc2)n1 | BRD4 | 0 |
102,566,362 | O=C(N[C@@H](Cc1ccccc1F)C(=O)O)OCC1c2ccccc2-c2ccccc21 | CN1CCN(Cc2ccccc2N)CC1 | N#Cc1cncnc1N | CN1CCN(Cc2ccccc2Nc2nc(Nc3ncncc3C#N)nc(N[C@@H](Cc3ccccc3F)C(=O)N[Dy])n2)CC1 | HSA | 0 |
162,661,230 | O=C(Nc1cc(C(=O)O)cc(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cc1c(CN)oc2ccc(F)cc12.Cl | Cl.NCCS(=O)(=O)c1ccc(Cl)cc1 | Cc1c(CNc2nc(NCCS(=O)(=O)c3ccc(Cl)cc3)nc(Nc3cc(C(=O)O)cc(C(=O)N[Dy])c3)n2)oc2ccc(F)cc12 | BRD4 | 0 |
180,304,608 | O=C(Nc1ccc(Br)c(C(=O)O)c1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC(=O)N1CCCO1 | Cl.NCCCNC(=O)c1ccc(F)cc1 | O=C(NCCCNc1nc(NCC(=O)N2CCCO2)nc(Nc2ccc(Br)c(C(=O)N[Dy])c2)n1)c1ccc(F)cc1 | BRD4 | 0 |
26,460,284 | COC(=O)CC(NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O | CS(=O)(=O)c1cccc(N)c1 | Nc1ccc2c(c1)COC2=O | COC(=O)CC(Nc1nc(Nc2cccc(S(C)(=O)=O)c2)nc(Nc2ccc3c(c2)COC3=O)n1)C(=O)N[Dy] | sEH | 0 |
230,673,703 | O=C(Nc1ncc(Br)nc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | NCc1c(F)cccc1N1CCCC1 | Cl.Cl.N=C(N)CCCN | N=C(CCCN)Nc1nc(NCc2c(F)cccc2N2CCCC2)nc(Nc2ncc(Br)nc2C(=O)N[Dy])n1 | HSA | 0 |
241,564,652 | O=C(O)COC[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21 | NCc1c(Br)cncc1Br | NCc1cc2c(s1)CCSC2 | O=C(COC[C@H]1CCCN1c1nc(NCc2cc3c(s2)CCSC3)nc(NCc2c(Br)cncc2Br)n1)N[Dy] | sEH | 0 |
141,116,397 | O=C(Nc1c(C(=O)O)cnn1-c1ccc(F)cc1)OCC1c2ccccc2-c2ccccc21 | Cl.NCC1Cc2ccccc2C1 | CC(C)(CN)CCS(C)(=O)=O.Cl | CC(C)(CCS(C)(=O)=O)CNc1nc(NCC2Cc3ccccc3C2)nc(Nc2c(C(=O)N[Dy])cnn2-c2ccc(F)cc2)n1 | BRD4 | 0 |
144,710,204 | O=C(Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl)OCC1c2ccccc2-c2ccccc21 | Nc1ccc(Cn2ccnc2)cc1 | Nc1ncc(Cl)cc1Cl | O=C(N[Dy])c1nc(Cl)c(Cl)c(Nc2nc(Nc3ccc(Cn4ccnc4)cc3)nc(Nc3ncc(Cl)cc3Cl)n2)c1Cl | sEH | 0 |
169,268,939 | O=C(Nc1cc(Cl)ccc1C(=O)O)OCC1c2ccccc2-c2ccccc21 | Cc1ccc2cccc(N)c2n1 | Cl.Cl.NCc1cc(Br)cc2cccnc12 | Cc1ccc2cccc(Nc3nc(NCc4cc(Br)cc5cccnc45)nc(Nc4cc(Cl)ccc4C(=O)N[Dy])n3)c2n1 | sEH | 0 |
126,674,617 | O=C(N[C@H](Cc1ccccc1Cl)C(=O)O)OCC1c2ccccc2-c2ccccc21 | COc1ncc(N)cn1 | COc1ccc(N)cc1Cl.Cl | COc1ncc(Nc2nc(Nc3ccc(OC)c(Cl)c3)nc(N[C@H](Cc3ccccc3Cl)C(=O)N[Dy])n2)cn1 | HSA | 0 |