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6-Fluoroquinazolin-4-ol

E3L054131
Internal ID: BDB054131
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB054131/BDB054131.sdf
Basic Properties
Compound ID
E3L054131
Internal ID
BDB054131
Molecular formula
C8H5FN2O
Molecular weight
164.139000
Exact mass
164.038591
XLogP
1.0622
TPSA
45.7500
HBA / HBD
2 / 1
Rotatable bonds
0
Heavy atoms / rings
12 / 2
Activity summary
IC50 unknown 9010.00000000 nM
1 activity record(s) imported
InChIKey
WCSMZAHKVXOYLH-UHFFFAOYSA-N
SMILES
O=c1[nH]cnc2ccc(F)cc12
Aliases
BDBM50365137 (preferred) 6-Fluoroquinazolin-4-ol (source_name) BDBM50365137 (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:BDBM50365137 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50365137 Open - 10.1016/j.ejmech.2012.02.001 PMID: 22365563
PubChem CID135480520 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]cnc2ccc(F)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054131/BDB054131.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054131/BDB054131.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054131/BDB054131.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054131/BDB054131.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054131/BDB054131.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50365137 IC50 9010 nM Low DOI: 10.1016/j.ejmech.2012.02.001
PMID: 22365563 		1