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BDBM50457208

E3L056954
Internal ID: BDB056954
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056954/BDB056954.sdf
Basic Properties
Compound ID
E3L056954
Internal ID
BDB056954
Molecular formula
C19H15N3O2
Molecular weight
317.348000
Exact mass
317.116427
XLogP
3.7221
TPSA
78.7700
HBA / HBD
4 / 1
Rotatable bonds
3
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KXXOZUYRZVMOIJ-XNTDXEJSSA-N
SMILES
COC(=O)c1ccc(/C=C(\C#N)c2nc3ccc(C)cc3[nH]2)cc1
Aliases
BDBM50457208 (preferred) methyl 4-[(E)-2-cyano-2-(6-methyl-1H-benzimidazol-2-yl)ethenyl]benzoate (source_name) BDBM50457208 (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:BDBM50457208 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50457208 Open - 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID5769514 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccc(/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/BDB056954/BDB056954.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056954/BDB056954.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056954/BDB056954.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056954/BDB056954.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056954/BDB056954.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457208 IC50 >50000 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1