< Back to small molecule database

BDBM50548603

E3L060297
Internal ID: BDB060297
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060297/BDB060297.sdf
Basic Properties
Compound ID
E3L060297
Internal ID
BDB060297
Molecular formula
C21H16N6O2
Molecular weight
384.399000
Exact mass
384.133474
XLogP
2.8631
TPSA
115.7900
HBA / HBD
6 / 2
Rotatable bonds
4
Heavy atoms / rings
29 / 4
Activity summary
IC50 unknown 109.00000000 nM
3 activity record(s) imported
InChIKey
JZQYZQOGVYSKNL-UHFFFAOYSA-N
SMILES
Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(NC(=O)c2ccccc2)cc1
Aliases
BDBM50548603 (preferred) N-[4-(5-amino-3-pyridin-2-yl-1,2,4-triazole-1-carbonyl)phenyl]benzamide (source_name) BDBM50548603 (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:BDBM50548603 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548603 Open - 10.1021/acs.jmedchem.0c01635; 10.7270/Q27M0DJ4 PMID: 33089691; 38913497
PubChem CID162660217 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Nc1nc(-c2ccccn2)nn1C(=O)c1ccc(NC(=O)c2ccccc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060297/BDB060297.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060297/BDB060297.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060297/BDB060297.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060297/BDB060297.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060297/BDB060297.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50548603 IC50 109 nM Moderate DOI: 10.1021/acs.jmedchem.0c01635
PMID: 33089691 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50548603 IC50 163 nM Moderate DOI: 10.7270/Q27M0DJ4
PMID: 38913497 		1
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50548603 IC50 109 nM Moderate DOI: 10.7270/Q27M0DJ4
PMID: 38913497 		1