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Flavone

E3L044621
Internal ID: BDB044621
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB044621/BDB044621.sdf
Basic Properties
Compound ID
E3L044621
Internal ID
BDB044621
Molecular formula
C15H10O2
Molecular weight
222.243000
Exact mass
222.068080
XLogP
3.4600
TPSA
30.2100
HBA / HBD
2 / 0
Rotatable bonds
1
Heavy atoms / rings
17 / 3
Activity summary
IC50 unknown 1400.00000000 nM
1 activity record(s) imported
InChIKey
VHBFFQKBGNRLFZ-UHFFFAOYSA-N
SMILES
O=c1cc(-c2ccccc2)oc2ccccc12
Aliases
BDBM50028962 (preferred) Flavone (source_name) BDBM50028962 (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:BDBM50028962 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50028962 Open - 10.1021/jm3018783 PMID: 23574272
PubChem CID10680 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2ccccc2)oc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044621/BDB044621.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044621/BDB044621.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044621/BDB044621.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044621/BDB044621.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044621/BDB044621.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50028962 IC50 1400 nM Low DOI: 10.1021/jm3018783
PMID: 23574272 		1