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Benzotriazol-1-YL-(3-nitro-phenyl)-methanone

E3L056958
Internal ID: BDB056958
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056958/BDB056958.sdf
Basic Properties
Compound ID
E3L056958
Internal ID
BDB056958
Molecular formula
C13H8N4O3
Molecular weight
268.232000
Exact mass
268.059640
XLogP
2.0280
TPSA
90.9200
HBA / HBD
5 / 0
Rotatable bonds
2
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
MXXZHDYGAKNXLA-UHFFFAOYSA-N
SMILES
O=C(c1cccc([N+](=O)[O-])c1)n1nnc2ccccc21
Aliases
BDBM50457212 (preferred) Benzotriazol-1-YL-(3-nitro-phenyl)-methanone (source_name) BDBM50457212 (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:BDBM50457212 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50457212 Open - 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID710710 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(c1cccc([N+](=O)[O-])c1)n1nnc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056958/BDB056958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056958/BDB056958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056958/BDB056958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056958/BDB056958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056958/BDB056958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457212 IC50 >50000 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1