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BDBM50445850

E3L056509
Internal ID: BDB056509
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056509/BDB056509.sdf
Basic Properties
Compound ID
E3L056509
Internal ID
BDB056509
Molecular formula
C15H16N4O3
Molecular weight
300.318000
Exact mass
300.122240
XLogP
-0.1859
TPSA
95.1600
HBA / HBD
4 / 2
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
VUOJMQJNAIKORB-UHFFFAOYSA-N
SMILES
O=C1CN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CCN1
Aliases
BDBM50445850 (preferred) 2-[3-Oxo-3-(3-oxopiperazin-1-yl)propyl]-3,4-dihydroquinazolin-4-one (source_name) BDBM50445850 (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:BDBM50445850 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50445850 Open - 10.1016/j.bmcl.2013.12.048 PMID: 24388690
PubChem CID136241635 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CN(C(=O)CCc2nc3ccccc3c(=O)[nH]2)CCN1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056509/BDB056509.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056509/BDB056509.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056509/BDB056509.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056509/BDB056509.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056509/BDB056509.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50445850 IC50 190 nM Moderate DOI: 10.1016/j.bmcl.2013.12.048
PMID: 24388690 		1