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BDBM59470

E3L003169
Internal ID: BDB003169
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003169/BDB003169.sdf
Basic Properties
Compound ID
E3L003169
Internal ID
BDB003169
Molecular formula
C21H28N4O5S2
Molecular weight
480.612000
Exact mass
480.150112
XLogP
1.9179
TPSA
105.8900
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
32 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DOXFHSASVRIYBO-UHFFFAOYSA-N
SMILES
CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-]
Aliases
BDBM59470 (preferred) N-[2-(diethylamino)-5-morpholin-4-ylsulfonylphenyl]-2-(1-oxidopyridin-1-ium-2-yl)sulfanylacetamide (source_name) BDBM59470 (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:BDBM59470 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59470 Open - 10.7270/Q2HD7T4S
PubChem CID4607409 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1NC(=O)CSc1cccc[n+]1[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003169/BDB003169.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003169/BDB003169.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003169/BDB003169.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003169/BDB003169.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003169/BDB003169.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59470 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1