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BDBM59416

E3L003115
Internal ID: BDB003115
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003115/BDB003115.sdf
Basic Properties
Compound ID
E3L003115
Internal ID
BDB003115
Molecular formula
C24H31N5O3S2
Molecular weight
501.678000
Exact mass
501.186832
XLogP
3.4465
TPSA
97.1900
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
34 / 3
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DTAHJXUCIFQZMS-UHFFFAOYSA-N
SMILES
CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1CCc1ccccc1
Aliases
BDBM59416 (preferred) 2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenethyl-1,2,4-triazol-3-yl]thio]-N-ethyl-acetamide (source_name) BDBM59416 (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:BDBM59416 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59416 Open - 10.7270/Q2HD7T4S
PubChem CID5037640 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCNC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(CC)CC)c2)n1CCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003115/BDB003115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003115/BDB003115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003115/BDB003115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003115/BDB003115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003115/BDB003115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59416 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1