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BDBM50317130

E3L052386
Internal ID: BDB052386
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB052386/BDB052386.sdf
Basic Properties
Compound ID
E3L052386
Internal ID
BDB052386
Molecular formula
C28H24ClFN2O7
Molecular weight
554.958000
Exact mass
554.125607
XLogP
6.3683
TPSA
111.3300
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 51.00000000 nM
2 activity record(s) imported
InChIKey
TWMQFZUKMKLRTL-KRWDZBQOSA-N
SMILES
COc1cc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)ccc1F
Aliases
BDBM50317130 (preferred) (S)-2-((1-(3-((2-(4-chlorophenyl)oxazol-4-yl)methoxy)phenyl)ethyl)((4-fluoro-3-methoxyphenoxy)carbonyl)amino)acetic acid (source_name) BDBM50317130 (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:BDBM50317130 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50317130 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50317130 Open - 10.1016/j.bmcl.2010.03.019 PMID: 20356736
PubChem CID46889074 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(OC(=O)N(CC(=O)O)[C@@H](C)c2cccc(OCc3coc(-c4ccc(Cl)cc4)n3)c2)ccc1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052386/BDB052386.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052386/BDB052386.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052386/BDB052386.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052386/BDB052386.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052386/BDB052386.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50317130 EC50 51 nM High DOI: 10.1016/j.bmcl.2010.03.019
PMID: 20356736 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50317130 EC50 1444 nM Low DOI: 10.1016/j.bmcl.2010.03.019
PMID: 20356736 		1