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3'-Hydroxyflavone

E3L055841
Internal ID: BDB055841
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055841/BDB055841.sdf
Basic Properties
Compound ID
E3L055841
Internal ID
BDB055841
Molecular formula
C15H10O3
Molecular weight
238.242000
Exact mass
238.062994
XLogP
3.1656
TPSA
50.4400
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 2400.00000000 nM
1 activity record(s) imported
InChIKey
ISZWRZGKEWQACU-UHFFFAOYSA-N
SMILES
O=c1cc(-c2cccc(O)c2)oc2ccccc12
Aliases
BDBM50431165 (preferred) 3'-Hydroxyflavone (source_name) BDBM50431165 (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:BDBM50431165 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50431165 Open - 10.1021/jm3018783 PMID: 23574272
PubChem CID229015 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2cccc(O)c2)oc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055841/BDB055841.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055841/BDB055841.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055841/BDB055841.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055841/BDB055841.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055841/BDB055841.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50431165 IC50 2400 nM Low DOI: 10.1021/jm3018783
PMID: 23574272 		1