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BDBM50445861

E3L056519
Internal ID: BDB056519
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056519/BDB056519.sdf
Basic Properties
Compound ID
E3L056519
Internal ID
BDB056519
Molecular formula
C25H24N4O4
Molecular weight
444.491000
Exact mass
444.179755
XLogP
2.8949
TPSA
99.5100
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 130.00000000 nM
1 activity record(s) imported
InChIKey
HPXHWIPGJAHDJI-UHFFFAOYSA-N
SMILES
Cc1c(C(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)oc2ccccc12
Aliases
BDBM50445861 (preferred) 2-[3-[4-(3-methyl-1-benzofuran-2-carbonyl)piperazin-1-yl]-3-oxopropyl]-3H-quinazolin-4-one (source_name) BDBM50445861 (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:BDBM50445861 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445861 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID136264450 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1c(C(=O)N2CCN(C(=O)CCc3nc4ccccc4c(=O)[nH]3)CC2)oc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056519/BDB056519.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056519/BDB056519.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056519/BDB056519.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056519/BDB056519.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056519/BDB056519.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445861 IC50 130 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1