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1H-Benzimidazole-7-carboxamide, 2-(trifluoromethyl)-

E3L045567
Internal ID: BDB045567
Activity data available Local docking-ready structure
Dock with P09874
Structure
/e3_file/ligand_db/generated/BDB045567/BDB045567.sdf
Basic Properties
Compound ID
E3L045567
Internal ID
BDB045567
Molecular formula
C9H6F3N3O
Molecular weight
229.161000
Exact mass
229.046296
XLogP
1.6806
TPSA
71.7700
HBA / HBD
2 / 2
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
Ki unknown 350.00000000 nM
1 activity record(s) imported
InChIKey
VANPTVOCOWCFLO-UHFFFAOYSA-N
SMILES
NC(=O)c1cccc2nc(C(F)(F)F)[nH]c12
Aliases
BDBM50093358 (preferred) 1H-Benzimidazole-7-carboxamide, 2-(trifluoromethyl)- (source_name) BDBM50093358 (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:BDBM50093358 medium
; target=Poly [ADP-ribose] polymerase 1
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50093358 Open - 10.1021/jm000950v PMID: 11063605
PubChem CID10585483 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready NC(=O)c1cccc2nc(C(F)(F)F)[nH]c12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045567/BDB045567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045567/BDB045567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045567/BDB045567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045567/BDB045567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045567/BDB045567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Poly [ADP-ribose] polymerase 1
P09874
E3 ligase component 		BindingDB:BDBM50093358 Ki 350 nM Moderate DOI: 10.1021/jm000950v
PMID: 11063605 		1