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BDBM59362

E3L003061
Internal ID: BDB003061
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003061/BDB003061.sdf
Basic Properties
Compound ID
E3L003061
Internal ID
BDB003061
Molecular formula
C22H24ClN3O4S
Molecular weight
461.971000
Exact mass
461.117605
XLogP
4.9445
TPSA
97.4800
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
CTGWINJZZRMVHV-UHFFFAOYSA-N
SMILES
COc1ccccc1-c1nnc(SCC(=O)NCc2c(C)c(Cl)cc(C(C)C)c2O)o1
Aliases
BDBM59362 (preferred) N-(3-chloro-6-hydroxy-5-isopropyl-2-methylbenzyl)-2-{[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]thio}acetamide (source_name) BDBM59362 (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:BDBM59362 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59362 Open - 10.7270/Q2HD7T4S
PubChem CID1301492 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccccc1-c1nnc(SCC(=O)NCc2c(C)c(Cl)cc(C(C)C)c2O)o1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003061/BDB003061.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003061/BDB003061.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003061/BDB003061.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003061/BDB003061.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003061/BDB003061.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59362 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1