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BDBM50457215

E3L056961
Internal ID: BDB056961
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056961/BDB056961.sdf
Basic Properties
Compound ID
E3L056961
Internal ID
BDB056961
Molecular formula
C15H11N5O3
Molecular weight
309.285000
Exact mass
309.086189
XLogP
2.1240
TPSA
116.9400
HBA / HBD
6 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 13480.00000000 nM
1 activity record(s) imported
InChIKey
YSDPMQKSXIKGNI-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccccc2)nn1C(=O)c1cccc([N+](=O)[O-])c1
Aliases
BDBM50457215 (preferred) (5-amino-3-phenyl-1H-1,2,4-triazol-1-yl)(3-nitrophenyl)methanone (source_name) BDBM50457215 (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:BDBM50457215 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50457215 Open - 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID974948 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccccc2)nn1C(=O)c1cccc([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056961/BDB056961.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056961/BDB056961.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056961/BDB056961.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056961/BDB056961.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056961/BDB056961.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457215 IC50 13480 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1