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2-(4-Amino-phenyl)-8-methyl-3H-quinazolin-4-one

E3L045295
Internal ID: BDB045295
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045295/BDB045295.sdf
Basic Properties
Compound ID
E3L045295
Internal ID
BDB045295
Molecular formula
C15H13N3O
Molecular weight
251.289000
Exact mass
251.105862
XLogP
2.4807
TPSA
71.7700
HBA / HBD
3 / 2
Rotatable bonds
1
Heavy atoms / rings
19 / 3
Activity summary
IC50 unknown 504.00000000 nM
1 activity record(s) imported
InChIKey
RFMIZKCQNUDSTO-UHFFFAOYSA-N
SMILES
Cc1cccc2c(=O)[nH]c(-c3ccc(N)cc3)nc12
Aliases
BDBM50068766 (preferred) 2-(4-Amino-phenyl)-8-methyl-3H-quinazolin-4-one (source_name) BDBM50068766 (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:BDBM50068766 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50068766 Open - 10.1021/ml400260b PMID: 24900625
PubChem CID135463623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc2c(=O)[nH]c(-c3ccc(N)cc3)nc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045295/BDB045295.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045295/BDB045295.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045295/BDB045295.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045295/BDB045295.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045295/BDB045295.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50068766 IC50 504 nM Moderate DOI: 10.1021/ml400260b
PMID: 24900625 		1