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BDBM28702

E3L001209
Internal ID: BDB001209
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001209/BDB001209.sdf
Basic Properties
Compound ID
E3L001209
Internal ID
BDB001209
Molecular formula
C22H20F3NO3S
Molecular weight
435.467000
Exact mass
435.111599
XLogP
5.6943
TPSA
59.4200
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 2000.00000000 nM
2 activity record(s) imported
InChIKey
GAMPIJLBSSQQJO-UHFFFAOYSA-N
SMILES
Cc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
Aliases
BDBM28702 (preferred) 2-[2-Methyl-4-(2-{4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl}ethyl)phenoxy]acetic acid (source_name) BDBM28702 (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:BDBM28702 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM28702 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM28702 Open - 10.1021/jm058056x PMID: 17243659
PubChem CID10274627 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001209/BDB001209.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001209/BDB001209.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001209/BDB001209.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001209/BDB001209.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001209/BDB001209.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM28702 EC50 2000 nM Low DOI: 10.1021/jm058056x
PMID: 17243659 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM28702 EC50 10000 nM Low DOI: 10.1021/jm058056x
PMID: 17243659 		1