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BDBM45290

E3L002421
Internal ID: BDB002421
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002421/BDB002421.sdf
Basic Properties
Compound ID
E3L002421
Internal ID
BDB002421
Molecular formula
C14H15FN6O2S
Molecular weight
350.379000
Exact mass
350.096123
XLogP
1.4606
TPSA
94.7000
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UBYPQIFSDSVRIE-UHFFFAOYSA-N
SMILES
Cc1cc(C)n(-c2nnc(C)n2NS(=O)(=O)c2ccc(F)cc2)n1
Aliases
BDBM45290 (preferred) N-[3-(3,5-dimethylpyrazol-1-yl)-5-methyl-1,2,4-triazol-4-yl]-4-fluorobenzenesulfonamide (source_name) BDBM45290 (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:BDBM45290 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45290 Open - 10.7270/Q21G0JQS
PubChem CID645296 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)n(-c2nnc(C)n2NS(=O)(=O)c2ccc(F)cc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002421/BDB002421.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002421/BDB002421.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002421/BDB002421.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002421/BDB002421.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002421/BDB002421.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45290 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1