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BDBM50294688

E3L051232
Internal ID: BDB051232
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051232/BDB051232.sdf
Basic Properties
Compound ID
E3L051232
Internal ID
BDB051232
Molecular formula
C38H42N2O5
Molecular weight
606.763000
Exact mass
606.309372
XLogP
7.2547
TPSA
80.5900
HBA / HBD
6 / 1
Rotatable bonds
14
Heavy atoms / rings
45 / 5
Activity summary
EC50 unknown 7.00000000 nM
3 activity record(s) imported
InChIKey
JRLXYWWSHLFGMT-SMCFFFHMSA-N
SMILES
CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OCc4ccccc4)c4ccccc4)ccc32)cc1)C(=O)O
Aliases
BDBM50294688 (preferred) (S)-3-(4-(2-(6-((benzyloxyimino)(phenyl)methyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl)ethoxy)phenyl)-2-ethoxypropanoic acid (source_name) BDBM50294688 (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:BDBM50294688 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50294688 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50294688 Open - 10.1016/j.bmcl.2009.03.143 PMID: 19376700
PubChem CID45268054 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/OCc4ccccc4)c4ccccc4)ccc32)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051232/BDB051232.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051232/BDB051232.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051232/BDB051232.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051232/BDB051232.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051232/BDB051232.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50294688 EC50 34 nM High DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50294688 EC50 7 nM Very high DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50294688 Ki 18 nM High DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1