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BDBM45083

E3L002417
Internal ID: BDB002417
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002417/BDB002417.sdf
Basic Properties
Compound ID
E3L002417
Internal ID
BDB002417
Molecular formula
C21H21N3O4S3
Molecular weight
475.617000
Exact mass
475.069419
XLogP
2.9044
TPSA
95.5800
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
QYXLSUDIEWJCNW-AQTBWJFISA-N
SMILES
Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNS(=O)(=O)c3ccc(C)cc3)C2=O)cc1
Aliases
BDBM45083 (preferred) 3-[(5Z)-5-(4-methylbenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N'-[(4-methylphenyl)sulfonyl]propanehydrazide (source_name) BDBM45083 (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:BDBM45083 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM45083 Open - 10.7270/Q2HD7T4S
PubChem CID1862623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(/C=C2\SC(=S)N(CCC(=O)NNS(=O)(=O)c3ccc(C)cc3)C2=O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002417/BDB002417.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002417/BDB002417.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002417/BDB002417.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002417/BDB002417.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002417/BDB002417.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM45083 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1