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BDBM50188471

E3L047895
Internal ID: BDB047895
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB047895/BDB047895.sdf
Basic Properties
Compound ID
E3L047895
Internal ID
BDB047895
Molecular formula
C15H12N2O2
Molecular weight
252.273000
Exact mass
252.089878
XLogP
2.6041
TPSA
65.9800
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 559.00000000 nM
1 activity record(s) imported
InChIKey
MCCQXQRJNJXHRG-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nc3c(O)cccc3c(=O)[nH]2)cc1
Aliases
BDBM50188471 (preferred) 8-Hydroxy-2-(4-Methylphenyl)-3,4-Dihydroquinazolin-4-One (source_name) BDBM50188471 (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:BDBM50188471 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188471 Open - 10.1016/j.ejmech.2016.04.041 PMID: 27163581
PubChem CID135566973 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nc3c(O)cccc3c(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047895/BDB047895.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047895/BDB047895.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047895/BDB047895.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047895/BDB047895.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047895/BDB047895.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50188471 IC50 559 nM Moderate DOI: 10.1016/j.ejmech.2016.04.041
PMID: 27163581 		1