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BDBM50195706

E3L048188
Internal ID: BDB048188
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048188/BDB048188.sdf
Basic Properties
Compound ID
E3L048188
Internal ID
BDB048188
Molecular formula
C28H32N2O6
Molecular weight
492.572000
Exact mass
492.226037
XLogP
5.1934
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 11.00000000 nM
4 activity record(s) imported
InChIKey
WVKGGZXCUUYLIT-UHFFFAOYSA-N
SMILES
CCCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1
Aliases
BDBM50195706 (preferred) 3-(5-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)-2-(propoxycarbonyl)-1,2,3,4-tetrahydroisoquinolin-8-yl)propanoic acid (source_name) BDBM50195706 (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:BDBM50195706 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50195706 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195706 Open - 10.1016/j.bmcl.2006.09.028 PMID: 17005393
PubChem CID11317867 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOC(=O)N1CCc2c(OCCc3nc(-c4ccccc4)oc3C)ccc(CCC(=O)O)c2C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048188/BDB048188.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048188/BDB048188.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048188/BDB048188.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048188/BDB048188.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048188/BDB048188.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195706 IC50 4684 nM Low DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195706 EC50 561 nM Moderate DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195706 IC50 11 nM High DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195706 EC50 12 nM High DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1