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BDBM50822

E3L002947
Internal ID: BDB002947
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB002947/BDB002947.sdf
Basic Properties
Compound ID
E3L002947
Internal ID
BDB002947
Molecular formula
C19H30N2O3S
Molecular weight
366.527000
Exact mass
366.197714
XLogP
3.2884
TPSA
57.6900
HBA / HBD
3 / 0
Rotatable bonds
6
Heavy atoms / rings
25 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
MTQSDDFNCZJZNN-UHFFFAOYSA-N
SMILES
CC(=O)N1CCCc2cc(S(=O)(=O)N(CC(C)C)CC(C)C)ccc21
Aliases
BDBM50822 (preferred) 1-acetyl-N,N-diisobutyl-1,2,3,4-tetrahydroquinoline-6-sulfonamide (source_name) BDBM50822 (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:BDBM50822 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50822 Open - 10.7270/Q2HD7T4S
PubChem CID3239330 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)N1CCCc2cc(S(=O)(=O)N(CC(C)C)CC(C)C)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002947/BDB002947.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002947/BDB002947.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002947/BDB002947.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002947/BDB002947.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002947/BDB002947.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM50822 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1