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5-(2-oxo-2-phenylethoxy)isoquinolin-1(2H)-one

E3L049118
Internal ID: BDB049118
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB049118/BDB049118.sdf
Basic Properties
Compound ID
E3L049118
Internal ID
BDB049118
Molecular formula
C17H13NO3
Molecular weight
279.295000
Exact mass
279.089543
XLogP
2.7898
TPSA
59.1600
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 100.00000000 nM
3 activity record(s) imported
InChIKey
JJWMRRNGWSITSQ-UHFFFAOYSA-N
SMILES
O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1
Aliases
BDBM50232347 (preferred) 5-(2-oxo-2-phenylethoxy)isoquinolin-1(2H)-one (source_name) BDBM50232347 (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:BDBM50232347 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50232347 Open - 10.1021/acs.jmedchem.6b00990; 10.7270/Q29P35PG PMID: 28001384; 34998039
PubChem CID25015515 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(COc1cccc2c(=O)[nH]ccc12)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049118/BDB049118.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049118/BDB049118.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049118/BDB049118.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049118/BDB049118.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049118/BDB049118.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50232347 IC50 145 nM Moderate DOI: 10.1021/acs.jmedchem.6b00990
PMID: 28001384 		2 source records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50232347 IC50 100 nM High DOI: 10.7270/Q29P35PG
PMID: 34998039 		1