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BDBM28714

E3L001221
Internal ID: BDB001221
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001221/BDB001221.sdf
Basic Properties
Compound ID
E3L001221
Internal ID
BDB001221
Molecular formula
C23H24N2O5S
Molecular weight
440.521000
Exact mass
440.140593
XLogP
4.2991
TPSA
97.7500
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 3
Activity summary
EC50 unknown 10.00000000 nM
2 activity record(s) imported
InChIKey
YEOXYRRBJIVFMU-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nc(C)c(C(=O)NCc3ccc(OC(C)(C)C(=O)O)cc3)s2)cc1
Aliases
BDBM28714 (preferred) 2-[4-({[2-(4-Methoxyphenyl)-4-methyl-1,3-thiazol-5-yl]formamido}methyl)phenoxy]-2-methylpropanoic acid (source_name) BDBM28714 (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:BDBM28714 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28714 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28714 Open - 10.1021/jm058056x PMID: 17243659
PubChem CID10138146 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nc(C)c(C(=O)NCc3ccc(OC(C)(C)C(=O)O)cc3)s2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001221/BDB001221.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001221/BDB001221.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001221/BDB001221.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001221/BDB001221.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001221/BDB001221.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28714 EC50 10 nM Very high DOI: 10.1021/jm058056x
PMID: 17243659 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28714 EC50 >10000 nM Low DOI: 10.1021/jm058056x
PMID: 17243659 		1