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5-methoxy-3-(4-methylphenyl)-2H-isoquinolin-1-one

E3L055278
Internal ID: BDB055278
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055278/BDB055278.sdf
Basic Properties
Compound ID
E3L055278
Internal ID
BDB055278
Molecular formula
C17H15NO2
Molecular weight
265.312000
Exact mass
265.110279
XLogP
3.5121
TPSA
42.0900
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
RJVXWJADDFXFIL-UHFFFAOYSA-N
SMILES
COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)cc12
Aliases
BDBM50407965 (preferred) 5-methoxy-3-(4-methylphenyl)-2H-isoquinolin-1-one (source_name) BDBM50407965 (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:BDBM50407965 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50407965 Open - 10.7270/Q25X2F4D PMID: 33822624
PubChem CID76284556 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc2c(=O)[nH]c(-c3ccc(C)cc3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055278/BDB055278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055278/BDB055278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055278/BDB055278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055278/BDB055278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055278/BDB055278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50407965 IC50 >10000 nM Low DOI: 10.7270/Q25X2F4D
PMID: 33822624 		1