< Back to small molecule database

BDBM50548612

E3L060306
Internal ID: BDB060306
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB060306/BDB060306.sdf
Basic Properties
Compound ID
E3L060306
Internal ID
BDB060306
Molecular formula
C16H15N5O
Molecular weight
293.330000
Exact mass
293.127660
XLogP
2.1732
TPSA
86.6900
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
22 / 3
Activity summary
IC50 unknown 162.00000000 nM
1 activity record(s) imported
InChIKey
WINMHXQNIIDEPT-UHFFFAOYSA-N
SMILES
CCc1ccc(C(=O)n2nc(-c3ccccn3)nc2N)cc1
Aliases
BDBM50548612 (preferred) (5-Amino-3-pyridin-2-yl-1,2,4-triazol-1-yl)-(4-ethylphenyl)methanone (source_name) BDBM50548612 (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:BDBM50548612 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50548612 Open - 10.1021/acs.jmedchem.0c01635 PMID: 33089691
PubChem CID162651731 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(C(=O)n2nc(-c3ccccn3)nc2N)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB060306/BDB060306.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB060306/BDB060306.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB060306/BDB060306.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB060306/BDB060306.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB060306/BDB060306.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50548612 IC50 162 nM Moderate DOI: 10.1021/acs.jmedchem.0c01635
PMID: 33089691 		1