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BDBM50189692

E3L047924
Internal ID: BDB047924
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047924/BDB047924.sdf
Basic Properties
Compound ID
E3L047924
Internal ID
BDB047924
Molecular formula
C24H23ClF2N2O6
Molecular weight
508.905000
Exact mass
508.121271
XLogP
5.4043
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
35 / 3
Activity summary
EC50 unknown 11.00000000 nM
2 activity record(s) imported
InChIKey
SBBPLUZHEBFRQS-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccc(Cl)cc2)nc1COc1ccc(F)c(CN(CC(=O)O)C(=O)OCCCF)c1
Aliases
BDBM50189692 (preferred) 2-[[5-[[2-(4-Chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methoxy]-2-fluorophenyl]methyl-(3-fluoropropoxycarbonyl)amino]acetic acid (source_name) BDBM50189692 (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:BDBM50189692 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50189692 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50189692 Open - 10.1021/acsmedchemlett.6b00033 PMID: 27326332
PubChem CID127043494 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccc(Cl)cc2)nc1COc1ccc(F)c(CN(CC(=O)O)C(=O)OCCCF)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047924/BDB047924.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047924/BDB047924.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047924/BDB047924.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047924/BDB047924.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047924/BDB047924.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50189692 EC50 11 nM High DOI: 10.1021/acsmedchemlett.6b00033
PMID: 27326332 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50189692 EC50 4383 nM Low DOI: 10.1021/acsmedchemlett.6b00033
PMID: 27326332 		1