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BDBM50457204

E3L056950
Internal ID: BDB056950
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB056950/BDB056950.sdf
Basic Properties
Compound ID
E3L056950
Internal ID
BDB056950
Molecular formula
C14H10N6O3
Molecular weight
310.273000
Exact mass
310.081438
XLogP
1.5190
TPSA
129.8300
HBA / HBD
7 / 1
Rotatable bonds
3
Heavy atoms / rings
23 / 3
Activity summary
IC50 unknown 8370.00000000 nM
1 activity record(s) imported
InChIKey
DQZVZHJKNWSKMT-UHFFFAOYSA-N
SMILES
Nc1nc(-c2cccnc2)nn1C(=O)c1cccc([N+](=O)[O-])c1
Aliases
BDBM50457204 (preferred) (5-amino-3-(pyridin-3-yl)-1H-1,2,4-triazol-1-yl)(3-nitrophenyl)methanone (source_name) BDBM50457204 (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:BDBM50457204 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50457204 Open - 10.1016/j.ejmech.2017.08.056 PMID: 28918098
PubChem CID8072667 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2cccnc2)nn1C(=O)c1cccc([N+](=O)[O-])c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056950/BDB056950.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056950/BDB056950.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056950/BDB056950.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056950/BDB056950.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056950/BDB056950.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50457204 IC50 8370 nM Low DOI: 10.1016/j.ejmech.2017.08.056
PMID: 28918098 		1