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BDBM50189566

E3L047917
Internal ID: BDB047917
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047917/BDB047917.sdf
Basic Properties
Compound ID
E3L047917
Internal ID
BDB047917
Molecular formula
C23H23ClN2O6
Molecular weight
458.898000
Exact mass
458.124464
XLogP
5.0964
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
32 / 3
Activity summary
EC50 unknown 8.60000000 nM
4 activity record(s) imported
InChIKey
RXAHPSAJLZTHFP-AWEZNQCLSA-N
SMILES
COC(=O)N(CC(=O)O)[C@@H](C)c1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1
Aliases
BDBM50189566 (preferred) 2-[[(1S)-1-[3-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]phenyl]ethyl]-methoxycarbonylamino]acetic acid (source_name) BDBM50189566 (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:BDBM50189566 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50189566 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50189566 Open - 10.1021/acsmedchemlett.6b00033 PMID: 27326332
PubChem CID127044159 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)N(CC(=O)O)[C@@H](C)c1cccc(OCc2nc(-c3ccc(Cl)cc3)oc2C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047917/BDB047917.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047917/BDB047917.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047917/BDB047917.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047917/BDB047917.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047917/BDB047917.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50189566 IC50 671 nM Moderate DOI: 10.1021/acsmedchemlett.6b00033
PMID: 27326332 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50189566 EC50 8.6 nM Very high DOI: 10.1021/acsmedchemlett.6b00033
PMID: 27326332 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50189566 IC50 >15000 nM Low DOI: 10.1021/acsmedchemlett.6b00033
PMID: 27326332 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50189566 EC50 2857 nM Low DOI: 10.1021/acsmedchemlett.6b00033
PMID: 27326332 		1