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BDBM59407

E3L003106
Internal ID: BDB003106
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003106/BDB003106.sdf
Basic Properties
Compound ID
E3L003106
Internal ID
BDB003106
Molecular formula
C18H19N3O2S
Molecular weight
341.436000
Exact mass
341.119798
XLogP
4.0159
TPSA
61.4400
HBA / HBD
3 / 2
Rotatable bonds
2
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
XUIAATHNEQWORS-UHFFFAOYSA-N
SMILES
Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1
Aliases
BDBM59407 (preferred) 1-(3,5-Dimethylphenyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea (source_name) BDBM59407 (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:BDBM59407 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59407 Open - 10.7270/Q2HD7T4S
PubChem CID9550441 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003106/BDB003106.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003106/BDB003106.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003106/BDB003106.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003106/BDB003106.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003106/BDB003106.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59407 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1