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2-(4-Fluorophenyl)-4h-chromen-4-one

E3L004011
Internal ID: BDB004011
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB004011/BDB004011.sdf
Basic Properties
Compound ID
E3L004011
Internal ID
BDB004011
Molecular formula
C15H9FO2
Molecular weight
240.233000
Exact mass
240.058658
XLogP
3.5991
TPSA
30.2100
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 9900.00000000 nM
1 activity record(s) imported
InChIKey
ZHXIMGYEMBZGOI-UHFFFAOYSA-N
SMILES
O=c1cc(-c2ccc(F)cc2)oc2ccccc12
Aliases
BDBM89825 (preferred) 2-(4-Fluorophenyl)-4h-chromen-4-one (source_name) BDBM89825 (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:BDBM89825 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM89825 Open - 10.1021/jm3018783 PMID: 23574272
PubChem CID261391 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2ccc(F)cc2)oc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004011/BDB004011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004011/BDB004011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004011/BDB004011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004011/BDB004011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004011/BDB004011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM89825 IC50 9900 nM Low DOI: 10.1021/jm3018783
PMID: 23574272 		1