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BDBM50213183

E3L048613
Internal ID: BDB048613
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048613/BDB048613.sdf
Basic Properties
Compound ID
E3L048613
Internal ID
BDB048613
Molecular formula
C25H33NO4S
Molecular weight
443.609000
Exact mass
443.213030
XLogP
5.0839
TPSA
67.7900
HBA / HBD
4 / 2
Rotatable bonds
13
Heavy atoms / rings
31 / 2
Activity summary
EC50 unknown 3600.00000000 nM
2 activity record(s) imported
InChIKey
JFTBKMDJSWUJRO-WCSIJFPASA-N
SMILES
CCCCNC(=S)OC(CCc1ccc(C[C@H](OCC)C(=O)O)cc1)c1ccccc1
Aliases
BDBM50213183 (preferred) (2S)-3-(4-(3-(butylcarbamothioyloxy)-3-phenylpropyl)phenyl)-2-ethoxypropanoic acid (source_name) BDBM50213183 (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:BDBM50213183 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50213183 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50213183 Open - 10.1016/j.bmcl.2007.04.057 PMID: 17507225
PubChem CID44431883 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNC(=S)OC(CCc1ccc(C[C@H](OCC)C(=O)O)cc1)c1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048613/BDB048613.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048613/BDB048613.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048613/BDB048613.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048613/BDB048613.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048613/BDB048613.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213183 EC50 7260 nM Low DOI: 10.1016/j.bmcl.2007.04.057
PMID: 17507225 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50213183 EC50 3600 nM Low DOI: 10.1016/j.bmcl.2007.04.057
PMID: 17507225 		1