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BDBM50199772

E3L048301
Internal ID: BDB048301
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048301/BDB048301.sdf
Basic Properties
Compound ID
E3L048301
Internal ID
BDB048301
Molecular formula
C26H30O4S
Molecular weight
438.589000
Exact mass
438.186480
XLogP
6.5395
TPSA
55.7600
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 568.00000000 nM
5 activity record(s) imported
InChIKey
NAMKLBHSYDFYSO-LJQANCHMSA-N
SMILES
CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccsc2)c1
Aliases
BDBM50199772 (preferred) 3-(4-((R)-3-(4-ethyl-2-(thiophen-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid (source_name) BDBM50199772 (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:BDBM50199772 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50199772 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50199772 Open - 10.1016/j.bmcl.2006.11.029; 10.1016/j.bmc.2012.04.005 PMID: 17129725; 22564380
PubChem CID44439623 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2ccsc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048301/BDB048301.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048301/BDB048301.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048301/BDB048301.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048301/BDB048301.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048301/BDB048301.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50199772 IC50 5950 nM Low DOI: 10.1016/j.bmcl.2006.11.029
PMID: 17129725 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50199772 IC50 5957 nM Low DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50199772 IC50 568 nM Moderate DOI: 10.1016/j.bmcl.2006.11.029
PMID: 17129725 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50199772 IC50 568 nM Moderate DOI: 10.1016/j.bmc.2012.04.005
PMID: 22564380 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50199772 EC50 1670 nM Low DOI: 10.1016/j.bmcl.2006.11.029
PMID: 17129725 		1