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4-Chlorophenyl 4-phenyl-1,2,3-thiadiazol-5-yl sulfone

E3L002912
Internal ID: BDB002912
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002912/BDB002912.sdf
Basic Properties
Compound ID
E3L002912
Internal ID
BDB002912
Molecular formula
C14H9ClN2O2S2
Molecular weight
336.825000
Exact mass
335.979397
XLogP
3.6913
TPSA
59.9200
HBA / HBD
5 / 0
Rotatable bonds
3
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
CENHMPXIORHGRL-UHFFFAOYSA-N
SMILES
O=S(=O)(c1ccc(Cl)cc1)c1snnc1-c1ccccc1
Aliases
BDBM48248 (preferred) 4-Chlorophenyl 4-phenyl-1,2,3-thiadiazol-5-yl sulfone (source_name) BDBM48248 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P98170 XIAP;API3;BIRC4;IAP3
E3 ubiquitin-protein ligase XIAP		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM48248 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM48248 Open - 10.7270/Q2HD7T4S
PubChem CID4363979 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=S(=O)(c1ccc(Cl)cc1)c1snnc1-c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002912/BDB002912.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002912/BDB002912.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002912/BDB002912.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002912/BDB002912.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002912/BDB002912.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM48248 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1