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BDBM50502543

E3L058082
Internal ID: BDB058082
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB058082/BDB058082.sdf
Basic Properties
Compound ID
E3L058082
Internal ID
BDB058082
Molecular formula
C23H24BrNO4
Molecular weight
458.352000
Exact mass
457.088870
XLogP
5.7481
TPSA
72.5600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 27.00000000 nM
2 activity record(s) imported
InChIKey
LWEDOTNITCBNCO-UHFFFAOYSA-N
SMILES
Cc1cc(CCc2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O
Aliases
BDBM50502543 (preferred) 2-[4-[2-[5-(4-Bromophenyl)-1,2-oxazol-3-yl]ethyl]-2,6-dimethylphenoxy]-2-methylpropanoic acid (source_name) BDBM50502543 (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:BDBM50502543 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50502543 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50502543 Open - 10.1021/acsmedchemlett.9b00189 PMID: 31312410
PubChem CID155511861 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(CCc2cc(-c3ccc(Br)cc3)on2)cc(C)c1OC(C)(C)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058082/BDB058082.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058082/BDB058082.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058082/BDB058082.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058082/BDB058082.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058082/BDB058082.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50502543 EC50 27 nM High DOI: 10.1021/acsmedchemlett.9b00189
PMID: 31312410 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50502543 EC50 457 nM Moderate DOI: 10.1021/acsmedchemlett.9b00189
PMID: 31312410 		1