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alpha-(Phenylmethylene)-1H-benzimidazole-2-acetonitrile

E3L056955
Internal ID: BDB056955
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056955/BDB056955.sdf
Basic Properties
Compound ID
E3L056955
Internal ID
BDB056955
Molecular formula
C16H11N3
Molecular weight
245.285000
Exact mass
245.095297
XLogP
3.6271
TPSA
52.4700
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
19 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YASZPDZHYPEICO-JLHYYAGUSA-N
SMILES
N#C/C(=C\c1ccccc1)c1nc2ccccc2[nH]1
Aliases
BDBM50457209 (preferred) alpha-(Phenylmethylene)-1H-benzimidazole-2-acetonitrile (source_name) BDBM50457209 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P00748 F12
Coagulation factor XII		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50457209 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50457209 Open - 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID5463326 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#C/C(=C\c1ccccc1)c1nc2ccccc2[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056955/BDB056955.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056955/BDB056955.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056955/BDB056955.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056955/BDB056955.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056955/BDB056955.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457209 IC50 >50000 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1