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2-(4-Methylphenyl)chromen-4-one

E3L051871
Internal ID: BDB051871
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB051871/BDB051871.sdf
Basic Properties
Compound ID
E3L051871
Internal ID
BDB051871
Molecular formula
C16H12O2
Molecular weight
236.270000
Exact mass
236.083730
XLogP
3.7684
TPSA
30.2100
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 7079.00000000 nM
3 activity record(s) imported
InChIKey
OPHKKQQCOYMLPW-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1
Aliases
BDBM50310190 (preferred) 2-(4-Methylphenyl)chromen-4-one (source_name) BDBM50310190 (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:BDBM50310190 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50310190 Open - 10.1021/jm3018783; 10.1021/jm401463y PMID: 23574272; 24116873
PubChem CID688829 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051871/BDB051871.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051871/BDB051871.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051871/BDB051871.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051871/BDB051871.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051871/BDB051871.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50310190 IC50 7100 nM Low DOI: 10.1021/jm401463y
PMID: 24116873 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50310190 IC50 7079 nM Low DOI: 10.1021/jm401463y
PMID: 24116873 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50310190 IC50 25000 nM Low DOI: 10.1021/jm3018783
PMID: 23574272 		1