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BDBM50384977

E3L054708
Internal ID: BDB054708
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054708/BDB054708.sdf
Basic Properties
Compound ID
E3L054708
Internal ID
BDB054708
Molecular formula
C23H22F3NO3S2
Molecular weight
481.561000
Exact mass
481.099320
XLogP
7.1525
TPSA
59.4200
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 136.00000000 nM
2 activity record(s) imported
InChIKey
ZFXIEQFQUDNRDD-UHFFFAOYSA-N
SMILES
CCC(Sc1ccc(OCC(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
Aliases
BDBM50384977 (preferred) 2-[2-Methyl-4-[1-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propylsulfanyl]phenoxy]acetic acid (source_name) BDBM50384977 (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:BDBM50384977 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50384977 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50384977 Open - 10.1016/j.ejmech.2012.03.055 PMID: 22534184
PubChem CID60166649 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(Sc1ccc(OCC(=O)O)c(C)c1)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054708/BDB054708.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054708/BDB054708.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054708/BDB054708.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054708/BDB054708.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054708/BDB054708.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50384977 EC50 136 nM Moderate DOI: 10.1016/j.ejmech.2012.03.055
PMID: 22534184 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50384977 EC50 >10000 nM Low DOI: 10.1016/j.ejmech.2012.03.055
PMID: 22534184 		1