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BDBM50199771

E3L048300
Internal ID: BDB048300
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048300/BDB048300.sdf
Basic Properties
Compound ID
E3L048300
Internal ID
BDB048300
Molecular formula
C25H29NO4S
Molecular weight
439.577000
Exact mass
439.181729
XLogP
5.9345
TPSA
68.6500
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
31 / 3
Activity summary
IC50 unknown 1530.00000000 nM
2 activity record(s) imported
InChIKey
YKCDMDXQGXHXPW-GOSISDBHSA-N
SMILES
CCc1ccc(O[C@H](C)CCOc2ccc(CCC(=O)O)c(C)c2)c(-c2nccs2)c1
Aliases
BDBM50199771 (preferred) 3-(4-((R)-3-(4-ethyl-2-(thiazol-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid (source_name) BDBM50199771 (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:BDBM50199771 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50199771 Open - 10.1016/j.bmcl.2006.11.029 PMID: 17129725
PubChem CID44439631 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(-c2nccs2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048300/BDB048300.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048300/BDB048300.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048300/BDB048300.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048300/BDB048300.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048300/BDB048300.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50199771 IC50 1530 nM Low DOI: 10.1016/j.bmcl.2006.11.029
PMID: 17129725 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50199771 EC50 2270 nM Low DOI: 10.1016/j.bmcl.2006.11.029
PMID: 17129725 		1