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BDBM50093371

E3L045580
Internal ID: BDB045580
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045580/BDB045580.sdf
Basic Properties
Compound ID
E3L045580
Internal ID
BDB045580
Molecular formula
C15H13N3O2
Molecular weight
267.288000
Exact mass
267.100777
XLogP
2.3374
TPSA
81.0000
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
20 / 3
Activity summary
Ki unknown 126.00000000 nM
1 activity record(s) imported
InChIKey
OAUAMWRHVIYHEU-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1nc2c(C(N)=O)cccc2[nH]1
Aliases
BDBM50093371 (preferred) 2-(2-Methoxy-phenyl)-1H-benzoimidazole-4-carboxylic acid amide (source_name) BDBM50093371 (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:BDBM50093371 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50093371 Open - 10.1021/jm000950v PMID: 11063605
PubChem CID10801775 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1nc2c(C(N)=O)cccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045580/BDB045580.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045580/BDB045580.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045580/BDB045580.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045580/BDB045580.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045580/BDB045580.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50093371 Ki 126 nM Moderate DOI: 10.1021/jm000950v
PMID: 11063605 		1