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BDBM40358

E3L002025
Internal ID: BDB002025
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002025/BDB002025.sdf
Basic Properties
Compound ID
E3L002025
Internal ID
BDB002025
Molecular formula
C18H18N4O3S
Molecular weight
370.434000
Exact mass
370.109961
XLogP
2.6337
TPSA
81.1700
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
26 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
DOPJRMACADNHPF-UHFFFAOYSA-N
SMILES
COc1ccccc1-n1c(CNC(=O)COc2ccccc2)n[nH]c1=S
Aliases
BDBM40358 (preferred) N-{[4-(2-methoxyphenyl)-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-2-phenoxyacetamide (source_name) BDBM40358 (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:BDBM40358 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM40358 Open - 10.7270/Q2BC3WZZ
PubChem CID3237855 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-n1c(CNC(=O)COc2ccccc2)n[nH]c1=S keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002025/BDB002025.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002025/BDB002025.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002025/BDB002025.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002025/BDB002025.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002025/BDB002025.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM40358 IC50 >50000 nM Low DOI: 10.7270/Q2BC3WZZ 1