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5-(2-Methylbenzamido)isoquinolin-1-one

E3L053228
Internal ID: BDB053228
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB053228/BDB053228.sdf
Basic Properties
Compound ID
E3L053228
Internal ID
BDB053228
Molecular formula
C17H14N2O2
Molecular weight
278.311000
Exact mass
278.105528
XLogP
3.0888
TPSA
61.9600
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 31600.00000000 nM
1 activity record(s) imported
InChIKey
FGMDFVDZLZKCMU-UHFFFAOYSA-N
SMILES
Cc1ccccc1C(=O)Nc1cccc2c(=O)[nH]ccc12
Aliases
BDBM50341868 (preferred) 5-(2-Methylbenzamido)isoquinolin-1-one (source_name) BDBM50341868 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P09874 PARP1;ADPRT;PPOL
Poly [ADP-ribose] polymerase 1		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50341868 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50341868 Open - 10.1021/jm1010918 PMID: 21417348
PubChem CID52936891 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1C(=O)Nc1cccc2c(=O)[nH]ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053228/BDB053228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053228/BDB053228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053228/BDB053228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053228/BDB053228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053228/BDB053228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50341868 IC50 31600 nM Low DOI: 10.1021/jm1010918
PMID: 21417348 		1