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N-phenyl-4-(thiadiazol-4-yl)benzenesulfonamide

E3L002876
Internal ID: BDB002876
Activity data available Local docking-ready structure
Dock with P00748
Structure
/e3_file/ligand_db/generated/BDB002876/BDB002876.sdf
Basic Properties
Compound ID
E3L002876
Internal ID
BDB002876
Molecular formula
C14H11N3O2S2
Molecular weight
317.395000
Exact mass
317.029269
XLogP
3.0059
TPSA
71.9500
HBA / HBD
5 / 1
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 50000.00000000 nM
1 activity record(s) imported
InChIKey
UDPHMTKYLQXQSV-UHFFFAOYSA-N
SMILES
O=S(=O)(Nc1ccccc1)c1ccc(-c2csnn2)cc1
Aliases
BDBM45746 (preferred) N-phenyl-4-(thiadiazol-4-yl)benzenesulfonamide (source_name) BDBM45746 (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:BDBM45746 medium
; target=Coagulation factor XII
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45746 Open - 10.7270/Q21G0JQS
PubChem CID2814333 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(Nc1ccccc1)c1ccc(-c2csnn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002876/BDB002876.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002876/BDB002876.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002876/BDB002876.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002876/BDB002876.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002876/BDB002876.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Coagulation factor XII
P00748
E3 ligase component 		BindingDB:BDBM45746 IC50 >50000 nM Low DOI: 10.7270/Q21G0JQS 1