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BDBM50234373

E3L049124
Internal ID: BDB049124
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049124/BDB049124.sdf
Basic Properties
Compound ID
E3L049124
Internal ID
BDB049124
Molecular formula
C33H40N2O5
Molecular weight
544.692000
Exact mass
544.293722
XLogP
6.6198
TPSA
77.4300
HBA / HBD
7 / 0
Rotatable bonds
13
Heavy atoms / rings
40 / 4
Activity summary
EC50 unknown 48.00000000 nM
3 activity record(s) imported
InChIKey
KTJYLRSVMUUKRS-UHFFFAOYSA-N
SMILES
CCOC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(C(N=O)c4ccccc4)ccc32)cc1)OCC
Aliases
BDBM50234373 (preferred) ethyl 2-ethoxy-3-(4-(2-(6-((hydroxyimino)(phenyl)methyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl)ethoxy)phenyl)propanoate (source_name) BDBM50234373 (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:BDBM50234373 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50234373 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234373 Open - 10.1016/j.bmcl.2008.01.067 PMID: 18255290
PubChem CID90989054 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCOC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(C(N=O)c4ccccc4)ccc32)cc1)OCC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049124/BDB049124.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049124/BDB049124.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049124/BDB049124.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049124/BDB049124.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049124/BDB049124.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50234373 EC50 48 nM High DOI: 10.1016/j.bmcl.2008.01.067
PMID: 18255290 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50234373 EC50 189 nM Moderate DOI: 10.1016/j.bmcl.2008.01.067
PMID: 18255290 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50234373 Ki 618 nM Moderate DOI: 10.1016/j.bmcl.2008.01.067
PMID: 18255290 		1