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BDBM50063490

E3L045195
Internal ID: BDB045195
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB045195/BDB045195.sdf
Basic Properties
Compound ID
E3L045195
Internal ID
BDB045195
Molecular formula
C28H32N2O6
Molecular weight
492.572000
Exact mass
492.226037
XLogP
4.9932
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 20.00000000 nM
4 activity record(s) imported
InChIKey
WBGQHZPOWQGORY-VWNXMTODSA-N
SMILES
CCOC(=O)N1C[C@@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
Aliases
BDBM50063490 (preferred) (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid (source_name) BDBM50063490 (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:BDBM50063490 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50063490 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50063490 Open - 10.1016/j.bmcl.2015.01.066 PMID: 25686852
PubChem CID10345547 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)N1C[C@@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045195/BDB045195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045195/BDB045195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045195/BDB045195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045195/BDB045195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045195/BDB045195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50063490 IC50 3270 nM Low DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50063490 EC50 20 nM High DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50063490 IC50 690 nM Moderate DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50063490 EC50 540 nM Moderate DOI: 10.1016/j.bmcl.2015.01.066
PMID: 25686852 		1