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1-(4-Bromobenzoyl)-1h-1,2,3-benzotriazole

E3L056951
Internal ID: BDB056951
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056951/BDB056951.sdf
Basic Properties
Compound ID
E3L056951
Internal ID
BDB056951
Molecular formula
C13H8BrN3O
Molecular weight
302.131000
Exact mass
300.985074
XLogP
2.8823
TPSA
47.7800
HBA / HBD
3 / 0
Rotatable bonds
1
Heavy atoms / rings
18 / 3
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
HJPNHGVNYCBIIB-UHFFFAOYSA-N
SMILES
O=C(c1ccc(Br)cc1)n1nnc2ccccc21
Aliases
BDBM50457205 (preferred) 1-(4-Bromobenzoyl)-1h-1,2,3-benzotriazole (source_name) BDBM50457205 (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:BDBM50457205 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50457205 Open - 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID693001 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1ccc(Br)cc1)n1nnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056951/BDB056951.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056951/BDB056951.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056951/BDB056951.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056951/BDB056951.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056951/BDB056951.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457205 IC50 600 nM Moderate DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1