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BDBM59336

E3L003035
Internal ID: BDB003035
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003035/BDB003035.sdf
Basic Properties
Compound ID
E3L003035
Internal ID
BDB003035
Molecular formula
C18H17N3O3S
Molecular weight
355.419000
Exact mass
355.099062
XLogP
2.5364
TPSA
88.5600
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
WAMHTCGNNHWWHR-UHFFFAOYSA-N
SMILES
Cc1cccc(N(CC(N)=O)c2sc(=O)n(-c3ccccc3)c2O)c1
Aliases
BDBM59336 (preferred) 2-(N-(2,4-dioxo-3-phenyl-5-thiazolidinyl)-3-methylanilino)acetamide (source_name) BDBM59336 (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:BDBM59336 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59336 Open - 10.7270/Q2HD7T4S
PubChem CID91897397 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(N(CC(N)=O)c2sc(=O)n(-c3ccccc3)c2O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003035/BDB003035.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003035/BDB003035.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003035/BDB003035.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003035/BDB003035.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003035/BDB003035.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59336 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1