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1-Oxo-3-phenylquinoline-8-carboxamide

E3L050023
Internal ID: BDB050023
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB050023/BDB050023.sdf
Basic Properties
Compound ID
E3L050023
Internal ID
BDB050023
Molecular formula
C16H12N2O2
Molecular weight
264.284000
Exact mass
264.089878
XLogP
2.2391
TPSA
70.0300
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 23000.00000000 nM
1 activity record(s) imported
InChIKey
CWDRIRHGOWGLEJ-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2cc(-c3ccccc3)c[n+]([O-])c12
Aliases
BDBM50255384 (preferred) 1-Oxo-3-phenylquinoline-8-carboxamide (source_name) BDBM50255384 (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:BDBM50255384 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50255384 Open - 10.1021/jm8013629 PMID: 19117416
PubChem CID25209059 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2cc(-c3ccccc3)c[n+]([O-])c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050023/BDB050023.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050023/BDB050023.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050023/BDB050023.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050023/BDB050023.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050023/BDB050023.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50255384 IC50 23000 nM Low DOI: 10.1021/jm8013629
PMID: 19117416 		1