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1-(4-Chlorobenzoyl)-1H-benzotriazole

E3L056964
Internal ID: BDB056964
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056964/BDB056964.sdf
Basic Properties
Compound ID
E3L056964
Internal ID
BDB056964
Molecular formula
C13H8ClN3O
Molecular weight
257.680000
Exact mass
257.035590
XLogP
2.7732
TPSA
47.7800
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 31700.00000000 nM
1 activity record(s) imported
InChIKey
BLJBQVQHDXUDTE-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Cl)cc1)n1nnc2ccccc21
Aliases
BDBM50457218 (preferred) 1-(4-Chlorobenzoyl)-1H-benzotriazole (source_name) BDBM50457218 (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:BDBM50457218 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50457218 Open - 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID746939 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Cl)cc1)n1nnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056964/BDB056964.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056964/BDB056964.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056964/BDB056964.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056964/BDB056964.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056964/BDB056964.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457218 IC50 31700 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1