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2-(4-Nitrophenyl)-4H-chromen-4-one

E3L043681
Internal ID: BDB043681
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB043681/BDB043681.sdf
Basic Properties
Compound ID
E3L043681
Internal ID
BDB043681
Molecular formula
C15H9NO4
Molecular weight
267.240000
Exact mass
267.053158
XLogP
3.3682
TPSA
73.3500
HBA / HBD
4 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 2600.00000000 nM
2 activity record(s) imported
InChIKey
CKSVYVHLZNMXLX-UHFFFAOYSA-N
SMILES
O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12
Aliases
BDBM50011421 (preferred) 2-(4-Nitrophenyl)-4H-chromen-4-one (source_name) BDBM50011421 (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:BDBM50011421 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50011421 Open - 10.1021/jm401463y PMID: 24116873
PubChem CID622510 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2ccc([N+](=O)[O-])cc2)oc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB043681/BDB043681.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043681/BDB043681.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043681/BDB043681.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043681/BDB043681.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043681/BDB043681.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50011421 IC50 2600 nM Low DOI: 10.1021/jm401463y
PMID: 24116873 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50011421 IC50 2692 nM Low DOI: 10.1021/jm401463y
PMID: 24116873 		1