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BDBM50548617

E3L060311
Internal ID: BDB060311
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060311/BDB060311.sdf
Basic Properties
Compound ID
E3L060311
Internal ID
BDB060311
Molecular formula
C14H12N6O
Molecular weight
280.291000
Exact mass
280.107259
XLogP
2.1956
TPSA
95.5900
HBA / HBD
5 / 3
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 5000.00000000 nM
1 activity record(s) imported
InChIKey
YEJRKPZDQGAWGS-UHFFFAOYSA-N
SMILES
O=C(Nc1nc(Nc2cccnc2)n[nH]1)c1ccccc1
Aliases
BDBM50548617 (preferred) N-[5-(pyridin-3-ylamino)-1H-1,2,4-triazol-3-yl]benzamide (source_name) BDBM50548617 (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:BDBM50548617 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548617 Open - 10.1021/acs.jmedchem.0c01635 PMID: 33089691
PubChem CID162649194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1nc(Nc2cccnc2)n[nH]1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060311/BDB060311.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060311/BDB060311.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060311/BDB060311.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060311/BDB060311.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060311/BDB060311.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50548617 IC50 >5000 nM Low DOI: 10.1021/acs.jmedchem.0c01635
PMID: 33089691 		1