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BDBM50457210

E3L056956
Internal ID: BDB056956
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056956/BDB056956.sdf
Basic Properties
Compound ID
E3L056956
Internal ID
BDB056956
Molecular formula
C17H13N3
Molecular weight
259.312000
Exact mass
259.110947
XLogP
3.9355
TPSA
52.4700
HBA / HBD
2 / 1
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
KMNSBYJUTHMOPK-GXDHUFHOSA-N
SMILES
Cc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1
Aliases
BDBM50457210 (preferred) 2-(1H-1,3-benzodiazol-2-yl)-3-(4-methylphenyl)prop-2-enenitrile (source_name) BDBM50457210 (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:BDBM50457210 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50457210 Open - 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID5711085 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056956/BDB056956.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056956/BDB056956.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056956/BDB056956.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056956/BDB056956.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056956/BDB056956.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457210 IC50 >50000 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1