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BDBM50213329

E3L048642
Internal ID: BDB048642
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048642/BDB048642.sdf
Basic Properties
Compound ID
E3L048642
Internal ID
BDB048642
Molecular formula
C23H18F3NO3S2
Molecular weight
477.529000
Exact mass
477.068020
XLogP
6.8665
TPSA
59.4200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
32 / 4
Activity summary
IC50 unknown 682.00000000 nM
4 activity record(s) imported
InChIKey
HEJBWSQANOAUTK-UHFFFAOYSA-N
SMILES
Cc1cc2c(CC(=O)O)csc2cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C
Aliases
BDBM50213329 (preferred) 2-(5-Methyl-6-((4-methyl-2-(4-(trifluoromethyl)phenyl)thiazol-5-yl)methoxy)benzo[b]thiophen-3-yl)acetic acid (source_name) BDBM50213329 (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:BDBM50213329 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50213329 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50213329 Open - 10.1016/j.bmcl.2007.04.047; 10.1016/j.bmc.2012.04.005 PMID: 17512197; 22564380
PubChem CID44432398 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc2c(CC(=O)O)csc2cc1OCc1sc(-c2ccc(C(F)(F)F)cc2)nc1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048642/BDB048642.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048642/BDB048642.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048642/BDB048642.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048642/BDB048642.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048642/BDB048642.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213329 IC50 682 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213329 IC50 683 nM Moderate DOI: 10.1016/j.bmcl.2007.04.047
PMID: 17512197 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50213329 IC50 6266 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50213329 IC50 6260 nM Low DOI: 10.1016/j.bmcl.2007.04.047
PMID: 17512197 		1