< Back to small molecule database

BDBM59379

E3L003078
Internal ID: BDB003078
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003078/BDB003078.sdf
Basic Properties
Compound ID
E3L003078
Internal ID
BDB003078
Molecular formula
C16H22N2O4S
Molecular weight
338.429000
Exact mass
338.130028
XLogP
1.6279
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
23 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
BNEFJXZSVSTXDM-UHFFFAOYSA-N
SMILES
CC(C)C(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(C)C
Aliases
BDBM59379 (preferred) N-(2,4-dimethylpentan-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide (source_name) BDBM59379 (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:BDBM59379 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59379 Open - 10.7270/Q2HD7T4S
PubChem CID967057 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(NC(=O)CN1C(=O)c2ccccc2S1(=O)=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003078/BDB003078.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003078/BDB003078.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003078/BDB003078.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003078/BDB003078.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003078/BDB003078.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59379 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1