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2-(3-Piperidin-1-yl-propyl)-3H-quinazolin-4-one

E3L046842
Internal ID: BDB046842
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046842/BDB046842.sdf
Basic Properties
Compound ID
E3L046842
Internal ID
BDB046842
Molecular formula
C16H21N3O
Molecular weight
271.364000
Exact mass
271.168462
XLogP
2.3416
TPSA
48.9900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
20 / 3
Activity summary
IC50 unknown 1100.00000000 nM
1 activity record(s) imported
InChIKey
HDVNQQSSIKDDKS-UHFFFAOYSA-N
SMILES
O=c1[nH]c(CCCN2CCCCC2)nc2ccccc12
Aliases
BDBM50151026 (preferred) 2-(3-Piperidin-1-yl-propyl)-3H-quinazolin-4-one (source_name) BDBM50151026 (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:BDBM50151026 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50151026 Open - 10.1021/jm0499256 PMID: 15293985
PubChem CID135508369 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=c1[nH]c(CCCN2CCCCC2)nc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046842/BDB046842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046842/BDB046842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046842/BDB046842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046842/BDB046842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046842/BDB046842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50151026 IC50 1100 nM Low DOI: 10.1021/jm0499256
PMID: 15293985 		1