< Back to small molecule database

2-(Allylthio)-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole

E3L002925
Internal ID: BDB002925
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002925/BDB002925.sdf
Basic Properties
Compound ID
E3L002925
Internal ID
BDB002925
Molecular formula
C11H8Cl2N2OS
Molecular weight
287.171000
Exact mass
285.973439
XLogP
4.3215
TPSA
38.9200
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
KXMZHKSMSJHVKB-UHFFFAOYSA-N
SMILES
C=CCSc1nnc(-c2ccc(Cl)cc2Cl)o1
Aliases
BDBM49327 (preferred) 2-(Allylthio)-5-(2,4-dichlorophenyl)-1,3,4-oxadiazole (source_name) BDBM49327 (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:BDBM49327 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM49327 Open - 10.7270/Q2HD7T4S
PubChem CID1731558 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCSc1nnc(-c2ccc(Cl)cc2Cl)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002925/BDB002925.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002925/BDB002925.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002925/BDB002925.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002925/BDB002925.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002925/BDB002925.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM49327 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1