< Back to small molecule database

BDBM50312382

E3L051979
Internal ID: BDB051979
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051979/BDB051979.sdf
Basic Properties
Compound ID
E3L051979
Internal ID
BDB051979
Molecular formula
C20H18ClNO4S
Molecular weight
403.887000
Exact mass
403.064507
XLogP
5.1227
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
HUVSXNPATVUAJN-UHFFFAOYSA-N
SMILES
Cc1cc(OCc2nc(C)c(-c3ccc(Cl)cc3)s2)ccc1OCC(=O)O
Aliases
BDBM50312382 (preferred) 2-(4-((5-(4-Chlorophenyl)-4-methylthiazol-2-yl)methoxy)-2-methylphenoxy)acetic acid (source_name) BDBM50312382 (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:BDBM50312382 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50312382 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50312382 Open - 10.1021/jm9007399 PMID: 19928766
PubChem CID44627407 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(OCc2nc(C)c(-c3ccc(Cl)cc3)s2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051979/BDB051979.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051979/BDB051979.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051979/BDB051979.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051979/BDB051979.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051979/BDB051979.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50312382 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50312382 EC50 >10000 nM Low DOI: 10.1021/jm9007399
PMID: 19928766 		1