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BDBM50433095

E3L055910
Internal ID: BDB055910
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055910/BDB055910.sdf
Basic Properties
Compound ID
E3L055910
Internal ID
BDB055910
Molecular formula
C22H24ClN3O
Molecular weight
381.907000
Exact mass
381.160790
XLogP
4.3887
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 388.00000000 nM
1 activity record(s) imported
InChIKey
BZWKNGNQRBBNAW-UHFFFAOYSA-N
SMILES
O=c1[nH]c(CCCN2CCC(c3ccc(Cl)cc3)CC2)nc2ccccc12
Aliases
BDBM50433095 (preferred) 2-[3-[4-(4-chlorophenyl)piperidin-1-yl]propyl]-3H-quinazolin-4-one (source_name) BDBM50433095 (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:BDBM50433095 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50433095 Open - 10.1016/j.bmcl.2013.02.094 PMID: 23522835
PubChem CID136244542 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCN2CCC(c3ccc(Cl)cc3)CC2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055910/BDB055910.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055910/BDB055910.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055910/BDB055910.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055910/BDB055910.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055910/BDB055910.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50433095 IC50 388 nM Moderate DOI: 10.1016/j.bmcl.2013.02.094
PMID: 23522835 		1