< Back to small molecule database

BDBM50195704

E3L048186
Internal ID: BDB048186
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048186/BDB048186.sdf
Basic Properties
Compound ID
E3L048186
Internal ID
BDB048186
Molecular formula
C29H34N2O6
Molecular weight
506.599000
Exact mass
506.241687
XLogP
5.4394
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 8.00000000 nM
4 activity record(s) imported
InChIKey
ZGYKSGFEFIEJCW-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OCC(C)C)C2
Aliases
BDBM50195704 (preferred) 3-(2-(Isobutoxycarbonyl)-5-(2-(5-methyl-2-phenyloxazol-4-yl)ethoxy)-1,2,3,4-tetrahydroisoquinolin-8-yl)propanoic acid (source_name) BDBM50195704 (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:BDBM50195704 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50195704 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195704 Open - 10.1016/j.bmcl.2006.09.028 PMID: 17005393
PubChem CID44420566 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c2c1CCN(C(=O)OCC(C)C)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048186/BDB048186.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048186/BDB048186.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048186/BDB048186.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048186/BDB048186.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048186/BDB048186.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195704 IC50 3415 nM Low DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195704 EC50 1715 nM Low DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195704 IC50 17 nM High DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195704 EC50 8 nM Very high DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1