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4-phenylisoquinolin-1(2H)-one

E3L052554
Internal ID: BDB052554
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB052554/BDB052554.sdf
Basic Properties
Compound ID
E3L052554
Internal ID
BDB052554
Molecular formula
C15H11NO
Molecular weight
221.259000
Exact mass
221.084064
XLogP
3.1951
TPSA
32.8600
HBA / HBD
1 / 1
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 890.00000000 nM
1 activity record(s) imported
InChIKey
NDQPDHVEGVZCSY-UHFFFAOYSA-N
SMILES
O=c1[nH]cc(-c2ccccc2)c2ccccc12
Aliases
BDBM50322363 (preferred) 4-phenylisoquinolin-1(2H)-one (source_name) BDBM50322363 (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:BDBM50322363 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322363 Open - 10.1021/jm100012m PMID: 20364863
PubChem CID12407724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cc(-c2ccccc2)c2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052554/BDB052554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052554/BDB052554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052554/BDB052554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052554/BDB052554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052554/BDB052554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50322363 IC50 890 nM Moderate DOI: 10.1021/jm100012m
PMID: 20364863 		1