< Back to small molecule database

7-(2-Fluorophenyl)-4-Methylquinolin-2(1h)-One

E3L055946
Internal ID: BDB055946
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055946/BDB055946.sdf
Basic Properties
Compound ID
E3L055946
Internal ID
BDB055946
Molecular formula
C16H12FNO
Molecular weight
253.276000
Exact mass
253.090292
XLogP
3.6426
TPSA
32.8600
HBA / HBD
1 / 1
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
PPOQMSJVMJCEAI-UHFFFAOYSA-N
SMILES
Cc1cc(=O)[nH]c2cc(-c3ccccc3F)ccc12
Aliases
BDBM50434127 (preferred) 7-(2-Fluorophenyl)-4-Methylquinolin-2(1h)-One (source_name) BDBM50434127 (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:BDBM50434127 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50434127 Open - 10.1021/jm400211f PMID: 23672613
PubChem CID71576800 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(=O)[nH]c2cc(-c3ccccc3F)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055946/BDB055946.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055946/BDB055946.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055946/BDB055946.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055946/BDB055946.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055946/BDB055946.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50434127 IC50 >10000 nM Low DOI: 10.1021/jm400211f
PMID: 23672613 		1