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BDBM50433096

E3L055911
Internal ID: BDB055911
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB055911/BDB055911.sdf
Basic Properties
Compound ID
E3L055911
Internal ID
BDB055911
Molecular formula
C21H23ClN4O
Molecular weight
382.895000
Exact mass
382.156039
XLogP
3.3313
TPSA
52.2300
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 1008.00000000 nM
1 activity record(s) imported
InChIKey
PKIGUBXVWVZBFX-UHFFFAOYSA-N
SMILES
O=c1[nH]c(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc12
Aliases
BDBM50433096 (preferred) 2-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3H-quinazolin-4-one (source_name) BDBM50433096 (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:BDBM50433096 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50433096 Open - 10.1016/j.bmcl.2013.02.094 PMID: 23522835
PubChem CID136254399 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB055911/BDB055911.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB055911/BDB055911.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB055911/BDB055911.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB055911/BDB055911.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB055911/BDB055911.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50433096 IC50 1008 nM Low DOI: 10.1016/j.bmcl.2013.02.094
PMID: 23522835 		1