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4'-Isopropylflavone

E3L056330
Internal ID: BDB056330
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056330/BDB056330.sdf
Basic Properties
Compound ID
E3L056330
Internal ID
BDB056330
Molecular formula
C18H16O2
Molecular weight
264.324000
Exact mass
264.115030
XLogP
4.5834
TPSA
30.2100
HBA / HBD
2 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 19055.00000000 nM
2 activity record(s) imported
InChIKey
PYTOHIUBXSJKQH-UHFFFAOYSA-N
SMILES
CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1
Aliases
BDBM50441358 (preferred) 4'-Isopropylflavone (source_name) BDBM50441358 (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:BDBM50441358 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50441358 Open - 10.1021/jm401463y PMID: 24116873
PubChem CID2802462 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc(-c2cc(=O)c3ccccc3o2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056330/BDB056330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056330/BDB056330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056330/BDB056330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056330/BDB056330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056330/BDB056330.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50441358 IC50 19100 nM Low DOI: 10.1021/jm401463y
PMID: 24116873 		1
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50441358 IC50 19055 nM Low DOI: 10.1021/jm401463y
PMID: 24116873 		1