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BDBM59444

E3L003143
Internal ID: BDB003143
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003143/BDB003143.sdf
Basic Properties
Compound ID
E3L003143
Internal ID
BDB003143
Molecular formula
C19H18N2O4S2
Molecular weight
402.497000
Exact mass
402.070799
XLogP
3.9083
TPSA
71.7800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
MVDHNWMWXDFMQI-FOWTUZBSSA-N
SMILES
COc1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1
Aliases
BDBM59444 (preferred) 4-[(5E)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)butanamide (source_name) BDBM59444 (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:BDBM59444 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59444 Open - 10.7270/Q2HD7T4S
PubChem CID1620327 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(NC(=O)CCCN2C(=O)/C(=C\c3ccco3)SC2=S)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003143/BDB003143.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003143/BDB003143.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003143/BDB003143.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003143/BDB003143.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003143/BDB003143.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59444 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1