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BDBM50309586

E3L051852
Internal ID: BDB051852
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB051852/BDB051852.sdf
Basic Properties
Compound ID
E3L051852
Internal ID
BDB051852
Molecular formula
C17H16N4OS
Molecular weight
324.409000
Exact mass
324.104482
XLogP
3.0393
TPSA
73.8000
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
YCMVEOBGMBPGAS-UHFFFAOYSA-N
SMILES
Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(N)c1
Aliases
BDBM50309586 (preferred) 2-{[5-(3-aminophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}-1-phenylethanone (source_name) BDBM50309586 (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:BDBM50309586 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50309586 Open - 10.7270/Q21G0JQS
PubChem CID881297 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(N)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051852/BDB051852.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051852/BDB051852.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051852/BDB051852.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051852/BDB051852.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051852/BDB051852.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM50309586 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1