< Back to small molecule database

BDBM50216940

E3L048757
Internal ID: BDB048757
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048757/BDB048757.sdf
Basic Properties
Compound ID
E3L048757
Internal ID
BDB048757
Molecular formula
C24H23NO5S
Molecular weight
437.517000
Exact mass
437.129694
XLogP
4.9732
TPSA
77.8800
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
31 / 5
Activity summary
EC50 unknown 5.00000000 nM
2 activity record(s) imported
InChIKey
QTKSWOKSGQHQID-INIZCTEOSA-N
SMILES
Cc1sc(-c2ccc3c(c2)OCO3)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O
Aliases
BDBM50216940 (preferred) 2-((S)-5-(2-(2-(benzo[d][1,3]dioxol-5-yl)-5-methylthiazol-4-yl)ethoxy)-2,3-dihydro-1H-inden-1-yl)acetic acid (source_name) BDBM50216940 (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:BDBM50216940 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50216940 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50216940 Open - 10.1016/j.bmcl.2007.03.057 PMID: 17601734
PubChem CID10288123 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1sc(-c2ccc3c(c2)OCO3)nc1CCOc1ccc2c(c1)CC[C@H]2CC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048757/BDB048757.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048757/BDB048757.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048757/BDB048757.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048757/BDB048757.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048757/BDB048757.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50216940 EC50 1210 nM Low DOI: 10.1016/j.bmcl.2007.03.057
PMID: 17601734 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50216940 EC50 5 nM Very high DOI: 10.1016/j.bmcl.2007.03.057
PMID: 17601734 		1