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BDBM50317128

E3L052384
Internal ID: BDB052384
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052384/BDB052384.sdf
Basic Properties
Compound ID
E3L052384
Internal ID
BDB052384
Molecular formula
C28H25ClN2O7
Molecular weight
536.968000
Exact mass
536.135029
XLogP
6.2292
TPSA
111.3300
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
EC50 unknown 66.00000000 nM
2 activity record(s) imported
InChIKey
NWBMPYUVBPJUHZ-SFHVURJKSA-N
SMILES
COc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)cc1
Aliases
BDBM50317128 (preferred) (S)-2-((1-(3-((2-(4-chlorophenyl)oxazol-4-yl)methoxy)phenyl)ethyl)((4-methoxyphenoxy)carbonyl)amino)acetic acid (source_name) BDBM50317128 (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:BDBM50317128 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50317128 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50317128 Open - 10.1016/j.bmcl.2010.03.019 PMID: 20356736
PubChem CID46889072 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052384/BDB052384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052384/BDB052384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052384/BDB052384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052384/BDB052384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052384/BDB052384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50317128 EC50 66 nM High DOI: 10.1016/j.bmcl.2010.03.019
PMID: 20356736 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50317128 EC50 970 nM Moderate DOI: 10.1016/j.bmcl.2010.03.019
PMID: 20356736 		1