| Compound ID | Name | Formula / MW | InChIKey | E3 | Target | Source | Docking structure |
|---|---|---|---|---|---|---|---|
|
E3L053221
BDB053221
|
5-Benzamidoisoquinolin-1-one
O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccccc1
|
C16H12N2O2 264.284000 |
HOXVEKCRILULMX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341861; PubChem:CID52936780
|
Local ready
Direct docking supported
|
|
E3L053222
BDB053222
|
5-(4-Methylbenzamido)isoquinolin-1-one
Cc1ccc(C(=O)Nc2cccc3c(=O)[nH]ccc23)cc1
|
C17H14N2O2 278.311000 |
ILBWWQBNKIIFFE-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341862; PubChem:CID52936781
|
Local ready
Direct docking supported
|
|
E3L053223
BDB053223
|
5-(4-Nitrobenzamido)isoquinolin-1-one
O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc([N+](=O)[O-])cc1
|
C16H11N3O4 309.281000 |
FLDGFKKUKRPHAO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341863; PubChem:CID52936782
|
Local ready
Direct docking supported
|
|
E3L053224
BDB053224
|
5-(4-Trifluoromethylbenzamido)isoquinolin-1-one
O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc(C(F)(F)F)cc1
|
C17H11F3N2O2 332.281000 |
VBSZPDCWOVZGJC-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341864; PubChem:CID52936783
|
Local ready
Direct docking supported
|
|
E3L053225
BDB053225
|
5-(4-Fluorobenzamido)isoquinolin-1-one
O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc(F)cc1
|
C16H11FN2O2 282.274000 |
PLTVBTNQRIJHCX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341865; PubChem:CID52936784
|
Local ready
Direct docking supported
|
|
E3L053226
BDB053226
|
5-(4-Chlorobenzamido)isoquinolin-1-one
O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc(Cl)cc1
|
C16H11ClN2O2 298.729000 |
PBTMIZWLECDGNY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341866; PubChem:CID52936785
|
Local ready
Direct docking supported
|
|
E3L053227
BDB053227
|
5-(4-Iodobenzamido)isoquinolin-1-one
O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccc(I)cc1
|
C16H11IN2O2 390.180000 |
CBTGONQBSSEGTG-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341867; PubChem:CID52936890
|
Local ready
Direct docking supported
|
|
E3L053228
BDB053228
|
5-(2-Methylbenzamido)isoquinolin-1-one
Cc1ccccc1C(=O)Nc1cccc2c(=O)[nH]ccc12
|
C17H14N2O2 278.311000 |
FGMDFVDZLZKCMU-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341868; PubChem:CID52936891
|
Local ready
Direct docking supported
|
|
E3L053229
BDB053229
|
5-(2-Iodobenzamido)isoquinolin-1-one
O=C(Nc1cccc2c(=O)[nH]ccc12)c1ccccc1I
|
C16H11IN2O2 390.180000 |
PQRRSRPRLHQBEO-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341869; PubChem:CID52936892
|
Local ready
Direct docking supported
|
|
E3L053230
BDB053230
|
5-(Thiophene-2-carboxamido)isoquinolin-1-one
O=C(Nc1cccc2c(=O)[nH]ccc12)c1cccs1
|
C14H10N2O2S 270.313000 |
WQPUCYVIJWZASX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341870; PubChem:CID52936893
|
Local ready
Direct docking supported
|
|
E3L053231
BDB053231
|
5-(Cyclohexanecarboxamido)isoquinolin-1-one
O=C(Nc1cccc2c(=O)[nH]ccc12)C1CCCCC1
|
C16H18N2O2 270.332000 |
XLVCPCQWCLLUHV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341871; PubChem:CID52936894
|
Local ready
Direct docking supported
|
|
E3L053232
BDB053232
|
5-(2,2-Dimethylpropanamido)isoquinolin-1-one
CC(C)(C)C(=O)Nc1cccc2c(=O)[nH]ccc12
|
C14H16N2O2 244.294000 |
VVQLNTGURCOVOV-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341872; PubChem:CID52936895
|
Local ready
Direct docking supported
|
|
E3L053233
BDB053233
|
5-(Adamantan-1-ylcarboxamido)isoquinolin-1-one
O=C(Nc1cccc2c(=O)[nH]ccc12)C12CC3CC(CC(C3)C1)C2
|
C20H22N2O2 322.408000 |
HYNGHFUYHYIBOI-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341873; PubChem:CID52936896
|
Local ready
Direct docking supported
|
|
E3L053234
BDB053234
|
5-Benzamido-3-methylisoquinolin-1-one
Cc1cc2c(NC(=O)c3ccccc3)cccc2c(=O)[nH]1
|
C17H14N2O2 278.311000 |
KGFXKSDFKJGFEX-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341874; PubChem:CID52936672
|
Local ready
Direct docking supported
|
|
E3L053235
BDB053235
|
1-Oxo-1,2-dihydroisoquinoline-5-carboxylic acid
O=C(O)c1cccc2c(=O)[nH]ccc12
|
C10H7NO3 189.170000 |
MLQUDHWCGDWPDJ-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341875; PubChem:CID40152038
|
Local ready
Direct docking supported
|
|
E3L053236
BDB053236
|
E-3-(1-Oxoisoquinolin-5-yl)propenoic acid
O=C(O)/C=C/c1cccc2c(=O)[nH]ccc12
|
C12H9NO3 215.208000 |
NHJNBEMBWRRWAC-SNAWJCMRSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341876; PubChem:CID52936673
|
Local ready
Direct docking supported
|
|
E3L053237
BDB053237
|
3-(1-Oxoisoquinolin-5-yl)propanoic acid
O=C(O)CCc1cccc2c(=O)[nH]ccc12
|
C12H11NO3 217.224000 |
CWUANCBGBCGQLY-UHFFFAOYSA-N | P09874 | Poly [ADP-ribose] polymerase 1 |
BindingDB, PubChem
BindingDB:BDBM50341877; PubChem:CID52936674
|
Local ready
Direct docking supported
|
|
E3L053238
BDB053238
|
BDBM50342916
Cc1nc(CN(C)c2ncnc3ccc(-c4ccc5c(c4)OCO5)cc23)cs1
|
C21H18N4O2S 390.468000 |
PMDAVRLCSZSLRH-UHFFFAOYSA-N | Q92630 | Dual specificity tyrosine-phosphorylation-regulated kinase 2 |
BindingDB, PubChem
BindingDB:BDBM50342916; PubChem:CID44223970
|
Local ready
Direct docking supported
|
|
E3L053239
BDB053239
|
BDBM50343510
CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(Cc4ccc(Cn5cc([C@@H](NC(=O)[C@@H]6CC[C@@H]7CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N76)c6ccccc6)nn5)cc4)nn3)N2C1=O
|
C56H72N14O6 1037.284000 |
LTYNUDPVHSUIDC-NNNHTHRLSA-N | P98170, Q13489, Q13490 | Baculoviral IAP repeat-containing protein 3, E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 2 |
BindingDB
BindingDB:BDBM50343510
|
Local ready
Direct docking supported
|
|
E3L053240
BDB053240
|
BDBM50343511
CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@@H](C(=O)N[C@@H](c3ccccc3)c3cn(CCOCCOCCOCCn4cc([C@@H](NC(=O)[C@@H]5CC[C@@H]6CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N65)c5ccccc5)nn4)nn3)N2C1=O
|
C56H80N14O9 1093.345000 |
BJTRDZRWFOFYFN-QHNAYFJPSA-N | P98170, Q13489, Q13490 | Baculoviral IAP repeat-containing protein 2, E3 ubiquitin-protein ligase XIAP, Baculoviral IAP repeat-containing protein 3 |
BindingDB
BindingDB:BDBM50343511
|
Local ready
Direct docking supported
|