< Back to small molecule database

2-benzyl-3-oxo-1H-isoindole-4-carboxamide

E3L046011
Internal ID: BDB046011
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB046011/BDB046011.sdf
Basic Properties
Compound ID
E3L046011
Internal ID
BDB046011
Molecular formula
C16H14N2O2
Molecular weight
266.300000
Exact mass
266.105528
XLogP
1.9415
TPSA
63.4000
HBA / HBD
2 / 1
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
Kd unknown 320.00000000 nM
1 activity record(s) imported
InChIKey
BDTIOERZNDWXLC-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2
Aliases
BDBM50113459 (preferred) 2-benzyl-3-oxo-1H-isoindole-4-carboxamide (source_name) BDBM50113459 (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:BDBM50113459 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50113459 Open - 10.1021/acs.jmedchem.5b00680 PMID: 26222319
PubChem CID73776794 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2c1C(=O)N(Cc1ccccc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046011/BDB046011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046011/BDB046011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046011/BDB046011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046011/BDB046011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046011/BDB046011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50113459 Kd 320 nM Moderate DOI: 10.1021/acs.jmedchem.5b00680
PMID: 26222319 		1