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BDBM50213189

E3L048619
Internal ID: BDB048619
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048619/BDB048619.sdf
Basic Properties
Compound ID
E3L048619
Internal ID
BDB048619
Molecular formula
C29H33NO4S
Molecular weight
491.653000
Exact mass
491.213030
XLogP
5.5265
TPSA
67.7900
HBA / HBD
4 / 2
Rotatable bonds
13
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 490.00000000 nM
2 activity record(s) imported
InChIKey
ANDWFMXOLLQHHC-GEVKEYJPSA-N
SMILES
CCO[C@@H](Cc1ccc(CCC(OC(=S)NCCc2ccccc2)c2ccccc2)cc1)C(=O)O
Aliases
BDBM50213189 (preferred) (2S)-2-ethoxy-3-(4-(3-(phenethylcarbamothioyloxy)-3-phenylpropyl)phenyl)propanoic acid (source_name) BDBM50213189 (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:BDBM50213189 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50213189 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50213189 Open - 10.1016/j.bmcl.2007.04.057 PMID: 17507225
PubChem CID44431873 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1ccc(CCC(OC(=S)NCCc2ccccc2)c2ccccc2)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048619/BDB048619.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048619/BDB048619.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048619/BDB048619.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048619/BDB048619.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048619/BDB048619.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213189 EC50 880 nM Moderate DOI: 10.1016/j.bmcl.2007.04.057
PMID: 17507225 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50213189 EC50 490 nM Moderate DOI: 10.1016/j.bmcl.2007.04.057
PMID: 17507225 		1