< Back to small molecule database

BDBM50049243

E3L044933
Internal ID: BDB044933
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB044933/BDB044933.sdf
Basic Properties
Compound ID
E3L044933
Internal ID
BDB044933
Molecular formula
C18H23NO3S
Molecular weight
333.453000
Exact mass
333.139865
XLogP
4.0820
TPSA
62.3200
HBA / HBD
4 / 2
Rotatable bonds
5
Heavy atoms / rings
23 / 3
Activity summary
Ki unknown 3090.00000000 nM
3 activity record(s) imported
InChIKey
YNQLJZYIOAPXMU-UHFFFAOYSA-N
SMILES
CC1(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)CCCCC1
Aliases
BDBM50049243 (preferred) 5-[4-(1-Methyl-cyclohexylmethoxy)-benzyl]-thiazolidine-2,4-dione (source_name) BDBM50049243 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P37231 PPARG;NR1C3
Peroxisome proliferator-activated receptor gamma		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50049243 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50049243 Open - 10.1021/jm9804127; 10.1021/np010440j PMID: 9836620; 11975517
PubChem CID54517840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(COc2ccc(Cc3sc(=O)[nH]c3O)cc2)CCCCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB044933/BDB044933.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044933/BDB044933.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044933/BDB044933.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044933/BDB044933.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044933/BDB044933.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50049243 EC50 22909 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50049243 EC50 14900 nM Low DOI: 10.1021/np010440j
PMID: 11975517 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50049243 Ki 3090 nM Low DOI: 10.1021/jm9804127
PMID: 9836620 		1