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BDBM50433098

E3L055913
Internal ID: BDB055913
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055913/BDB055913.sdf
Basic Properties
Compound ID
E3L055913
Internal ID
BDB055913
Molecular formula
C22H26N4O2
Molecular weight
378.476000
Exact mass
378.205576
XLogP
2.6865
TPSA
61.4600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
IC50 unknown 189.00000000 nM
1 activity record(s) imported
InChIKey
MQPUPFPSPOAIFR-UHFFFAOYSA-N
SMILES
COc1ccccc1N1CCN(CCCc2nc3ccccc3c(=O)[nH]2)CC1
Aliases
BDBM50433098 (preferred) 2-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propyl]-3H-quinazolin-4-one (source_name) BDBM50433098 (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:BDBM50433098 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50433098 Open - 10.1016/j.bmcl.2013.02.094 PMID: 23522835
PubChem CID136239430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1N1CCN(CCCc2nc3ccccc3c(=O)[nH]2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055913/BDB055913.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055913/BDB055913.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055913/BDB055913.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055913/BDB055913.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055913/BDB055913.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50433098 IC50 189 nM Moderate DOI: 10.1016/j.bmcl.2013.02.094
PMID: 23522835 		1