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BDBM50372118

E3L054330
Internal ID: BDB054330
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054330/BDB054330.sdf
Basic Properties
Compound ID
E3L054330
Internal ID
BDB054330
Molecular formula
C33H34N2O5
Molecular weight
538.644000
Exact mass
538.246772
XLogP
6.2277
TPSA
92.8700
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 40.00000000 nM
4 activity record(s) imported
InChIKey
XRVNSFDHOMAYDC-YTMVLYRLSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1
Aliases
BDBM50372118 (preferred) (2S,3S)-1-(4-tert-butylphenyl)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-oxoazetidine-2-carboxylic acid (source_name) BDBM50372118 (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:BDBM50372118 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50372118 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50372118 Open - 10.1016/j.bmcl.2008.01.126 PMID: 18291645
PubChem CID10369999 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1cccc(C[C@@H]2C(=O)N(c3ccc(C(C)(C)C)cc3)[C@@H]2C(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054330/BDB054330.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054330/BDB054330.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054330/BDB054330.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054330/BDB054330.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054330/BDB054330.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50372118 IC50 80 nM High DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50372118 EC50 40 nM High DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50372118 IC50 40 nM High DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50372118 EC50 120 nM Moderate DOI: 10.1016/j.bmcl.2008.01.126
PMID: 18291645 		1