< Back to small molecule database

BDBM50444028

E3L056458
Internal ID: BDB056458
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB056458/BDB056458.sdf
Basic Properties
Compound ID
E3L056458
Internal ID
BDB056458
Molecular formula
C20H20N4O3
Molecular weight
364.405000
Exact mass
364.153540
XLogP
1.0685
TPSA
117.9400
HBA / HBD
4 / 3
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
IUZKJSCTIFAMLT-INIZCTEOSA-N
SMILES
NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1
Aliases
BDBM50444028 (preferred) (2S)-2-[3-(4-oxo-3H-quinazolin-2-yl)propanoylamino]-3-phenylpropanamide (source_name) BDBM50444028 (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:BDBM50444028 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50444028 Open - 10.1021/jm401394u PMID: 24188023
PubChem CID136249352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)[C@H](Cc1ccccc1)NC(=O)CCc1nc2ccccc2c(=O)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056458/BDB056458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056458/BDB056458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056458/BDB056458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056458/BDB056458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056458/BDB056458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50444028 IC50 700 nM Moderate DOI: 10.1021/jm401394u
PMID: 24188023 		1