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3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole

E3L002768
Internal ID: BDB002768
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002768/BDB002768.sdf
Basic Properties
Compound ID
E3L002768
Internal ID
BDB002768
Molecular formula
C9H8BrN3O2S
Molecular weight
302.153000
Exact mass
300.952060
XLogP
1.6377
TPSA
75.7100
HBA / HBD
4 / 1
Rotatable bonds
2
Heavy atoms / rings
16 / 2
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
CCQNHHHQXYOSMJ-UHFFFAOYSA-N
SMILES
CS(=O)(=O)c1nnc(-c2ccc(Br)cc2)[nH]1
Aliases
BDBM45638 (preferred) 3-(4-bromophenyl)-5-methylsulfonyl-1H-1,2,4-triazole (source_name) BDBM45638 (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:BDBM45638 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45638 Open - 10.7270/Q21G0JQS
PubChem CID726126 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)c1nnc(-c2ccc(Br)cc2)[nH]1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002768/BDB002768.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002768/BDB002768.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002768/BDB002768.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002768/BDB002768.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002768/BDB002768.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45638 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1