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1-(2-Phenyl-1,3-thiazol-5-yl)ethan-1-one

E3L003202
Internal ID: BDB003202
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003202/BDB003202.sdf
Basic Properties
Compound ID
E3L003202
Internal ID
BDB003202
Molecular formula
C11H9NOS
Molecular weight
203.266000
Exact mass
203.040485
XLogP
3.0127
TPSA
29.9600
HBA / HBD
3 / 0
Rotatable bonds
2
Heavy atoms / rings
14 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
QAJAPTFQPWENFK-UHFFFAOYSA-N
SMILES
CC(=O)c1cnc(-c2ccccc2)s1
Aliases
BDBM59503 (preferred) 1-(2-Phenyl-1,3-thiazol-5-yl)ethan-1-one (source_name) BDBM59503 (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:BDBM59503 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59503 Open - 10.7270/Q2HD7T4S
PubChem CID608996 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)c1cnc(-c2ccccc2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003202/BDB003202.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003202/BDB003202.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003202/BDB003202.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003202/BDB003202.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003202/BDB003202.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59503 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1