< Back to small molecule database

BDBM28721

E3L001228
Internal ID: BDB001228
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001228/BDB001228.sdf
Basic Properties
Compound ID
E3L001228
Internal ID
BDB001228
Molecular formula
C22H22N2O5S
Molecular weight
426.494000
Exact mass
426.124943
XLogP
3.9961
TPSA
108.7500
HBA / HBD
6 / 3
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
CAFOFLPFZNXQRW-UHFFFAOYSA-N
SMILES
Cc1nc(-c2ccc(O)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1
Aliases
BDBM28721 (preferred) 2-[4-({[2-(4-Hydroxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}methyl)phenoxy]-2-methylpropanoic acid (source_name) BDBM28721 (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:BDBM28721 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28721 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28721 Open - 10.1021/jm058056x PMID: 17243659
PubChem CID135513372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(-c2ccc(O)cc2)sc1C(=O)NCc1ccc(OC(C)(C)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001228/BDB001228.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001228/BDB001228.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001228/BDB001228.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001228/BDB001228.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001228/BDB001228.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28721 EC50 >10000 nM Low DOI: 10.1021/jm058056x
PMID: 17243659 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28721 EC50 >10000 nM Low DOI: 10.1021/jm058056x
PMID: 17243659 		1