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BDBM50457217

E3L056963
Internal ID: BDB056963
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056963/BDB056963.sdf
Basic Properties
Compound ID
E3L056963
Internal ID
BDB056963
Molecular formula
C18H15N3O
Molecular weight
289.338000
Exact mass
289.121512
XLogP
3.9441
TPSA
61.7000
HBA / HBD
3 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
IIHIUZKFBWYACL-GXDHUFHOSA-N
SMILES
COc1ccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1
Aliases
BDBM50457217 (preferred) 3-(4-methoxyphenyl)-2-(5-methyl-1H-benzimidazol-2-yl)acrylonitrile (source_name) BDBM50457217 (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:BDBM50457217 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50457217 Open - 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID5284931 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056963/BDB056963.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056963/BDB056963.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056963/BDB056963.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056963/BDB056963.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056963/BDB056963.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457217 IC50 >50000 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1