< Back to small molecule database

N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]acetamide

E3L003058
Internal ID: BDB003058
Activity data available Local docking-ready structure
Dock with P98170
Structure
/e3_file/ligand_db/generated/BDB003058/BDB003058.sdf
Basic Properties
Compound ID
E3L003058
Internal ID
BDB003058
Molecular formula
C13H14N2OS
Molecular weight
246.335000
Exact mass
246.082684
XLogP
2.4887
TPSA
41.9900
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
17 / 2
Activity summary
IC50 unknown 100000.00000000 nM
1 activity record(s) imported
InChIKey
BNHZMUIJAKRPJM-UHFFFAOYSA-N
SMILES
CC(=O)NCCc1csc(-c2ccccc2)n1
Aliases
BDBM59359 (preferred) N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]acetamide (source_name) BDBM59359 (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:BDBM59359 medium
; target=E3 ubiquitin-protein ligase XIAP
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM59359 Open - 10.7270/Q2HD7T4S
PubChem CID3244200 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)NCCc1csc(-c2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003058/BDB003058.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003058/BDB003058.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003058/BDB003058.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003058/BDB003058.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003058/BDB003058.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase XIAP
P98170
E3 ligase component 		BindingDB:BDBM59359 IC50 100000 nM Low DOI: 10.7270/Q2HD7T4S 1