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BDBM50445858

E3L056516
Internal ID: BDB056516
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056516/BDB056516.sdf
Basic Properties
Compound ID
E3L056516
Internal ID
BDB056516
Molecular formula
C24H31N5O3
Molecular weight
437.544000
Exact mass
437.242690
XLogP
1.4245
TPSA
89.6100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 220.00000000 nM
1 activity record(s) imported
InChIKey
FHLRVWLHFFVEFP-UHFFFAOYSA-N
SMILES
C=CCN1CCCC(C(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)C1
Aliases
BDBM50445858 (preferred) 2-[3-oxo-3-[4-(1-prop-2-enylpiperidine-3-carbonyl)piperazin-1-yl]propyl]-3H-quinazolin-4-one (source_name) BDBM50445858 (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:BDBM50445858 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445858 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID136249371 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCN1CCCC(C(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056516/BDB056516.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056516/BDB056516.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056516/BDB056516.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056516/BDB056516.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056516/BDB056516.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445858 IC50 220 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1