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BDBM50457216

E3L056962
Internal ID: BDB056962
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056962/BDB056962.sdf
Basic Properties
Compound ID
E3L056962
Internal ID
BDB056962
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
NRCCRFCRDDVDSV-GXDHUFHOSA-N
SMILES
Cc1ccc2nc(/C(C#N)=C/c3ccccc3)[nH]c2c1
Aliases
BDBM50457216 (preferred) 1H-Benzimidazole-2-acetonitrile, 5-methyl-alpha-(phenylmethylene)- (source_name) BDBM50457216 (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:BDBM50457216 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50457216 Open - 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID5738808 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2nc(/C(C#N)=C/c3ccccc3)[nH]c2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056962/BDB056962.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056962/BDB056962.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056962/BDB056962.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056962/BDB056962.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056962/BDB056962.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457216 IC50 >50000 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1