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3',4',7-Trihydroxyflavone

E3L045382
Internal ID: BDB045382
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045382/BDB045382.sdf
Basic Properties
Compound ID
E3L045382
Internal ID
BDB045382
Molecular formula
C15H10O5
Molecular weight
270.240000
Exact mass
270.052823
XLogP
2.5768
TPSA
90.9000
HBA / HBD
5 / 3
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 7500.00000000 nM
1 activity record(s) imported
InChIKey
PVFGJHYLIHMCQD-UHFFFAOYSA-N
SMILES
O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
Aliases
BDBM50077325 (preferred) 3',4',7-Trihydroxyflavone (source_name) BDBM50077325 (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:BDBM50077325 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50077325 Open - 10.1021/jm3018783 PMID: 23574272
PubChem CID5322065 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045382/BDB045382.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045382/BDB045382.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045382/BDB045382.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045382/BDB045382.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045382/BDB045382.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50077325 IC50 7500 nM Low DOI: 10.1021/jm3018783
PMID: 23574272 		1