< Back to small molecule database

BDBM59456

E3L003155
Internal ID: BDB003155
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003155/BDB003155.sdf
Basic Properties
Compound ID
E3L003155
Internal ID
BDB003155
Molecular formula
C20H16N4OS2
Molecular weight
392.509000
Exact mass
392.076553
XLogP
4.7925
TPSA
67.7700
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
DTWOIEBOUFDVOG-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nc(NC(=O)CSc3ccc4ccccc4n3)ns2)cc1
Aliases
BDBM59456 (preferred) N-[5-(4-methylphenyl)-1,2,4-thiadiazol-3-yl]-2-quinolin-2-ylsulfanylacetamide (source_name) BDBM59456 (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:BDBM59456 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59456 Open - 10.7270/Q2HD7T4S
PubChem CID4256433 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nc(NC(=O)CSc3ccc4ccccc4n3)ns2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003155/BDB003155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003155/BDB003155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003155/BDB003155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003155/BDB003155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003155/BDB003155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59456 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1