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BDBM50093372

E3L045581
Internal ID: BDB045581
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045581/BDB045581.sdf
Basic Properties
Compound ID
E3L045581
Internal ID
BDB045581
Molecular formula
C14H10ClN3O
Molecular weight
271.707000
Exact mass
271.051240
XLogP
2.9822
TPSA
71.7700
HBA / HBD
2 / 2
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
Ki unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
BVFZCUNDBLZUDA-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2nc(-c3ccc(Cl)cc3)[nH]c12
Aliases
BDBM50093372 (preferred) 2-(4-Chloro-phenyl)-1H-benzoimidazole-4-carboxylic acid amide (source_name) BDBM50093372 (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:BDBM50093372 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50093372 Open - 10.1021/jm000950v PMID: 11063605
PubChem CID10659747 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2nc(-c3ccc(Cl)cc3)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045581/BDB045581.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045581/BDB045581.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045581/BDB045581.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045581/BDB045581.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045581/BDB045581.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50093372 Ki 3 nM Very high DOI: 10.1021/jm000950v
PMID: 11063605 		1