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BDBM50294690

E3L051234
Internal ID: BDB051234
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051234/BDB051234.sdf
Basic Properties
Compound ID
E3L051234
Internal ID
BDB051234
Molecular formula
C32H38N2O5
Molecular weight
530.665000
Exact mass
530.278072
XLogP
5.6843
TPSA
80.5900
HBA / HBD
6 / 1
Rotatable bonds
12
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 7.85000000 nM
3 activity record(s) imported
InChIKey
XPMZAYBVAONKQR-CNIOWBRYSA-N
SMILES
CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OC)c4ccccc4)ccc32)cc1)C(=O)O
Aliases
BDBM50294690 (preferred) (S)-2-ethoxy-3-(4-(2-(6-((methoxyimino)(phenyl)methyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl)ethoxy)phenyl)propanoic acid (source_name) BDBM50294690 (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:BDBM50294690 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50294690 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50294690 Open - 10.1016/j.bmcl.2009.03.143 PMID: 19376700
PubChem CID11497430 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OC)c4ccccc4)ccc32)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051234/BDB051234.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051234/BDB051234.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051234/BDB051234.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051234/BDB051234.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051234/BDB051234.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50294690 EC50 114 nM Moderate DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50294690 EC50 7.85 nM Very high DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50294690 Ki 18 nM High DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1