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BDBM50294689

E3L051233
Internal ID: BDB051233
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051233/BDB051233.sdf
Basic Properties
Compound ID
E3L051233
Internal ID
BDB051233
Molecular formula
C34H40N2O5
Molecular weight
556.703000
Exact mass
556.293722
XLogP
6.2405
TPSA
80.5900
HBA / HBD
6 / 1
Rotatable bonds
14
Heavy atoms / rings
41 / 4
Activity summary
EC50 unknown 13.00000000 nM
3 activity record(s) imported
InChIKey
UTTGOPDOLTYVJB-CWZPEEBUSA-N
SMILES
C=CCO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](OCC)C(=O)O)cc1
Aliases
BDBM50294689 (preferred) (S)-3-(4-(2-(6-((allyloxyimino)(phenyl)methyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl)ethoxy)phenyl)-2-ethoxypropanoic acid (source_name) BDBM50294689 (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:BDBM50294689 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50294689 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50294689 Open - 10.1016/j.bmcl.2009.03.143 PMID: 19376700
PubChem CID45273207 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](OCC)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051233/BDB051233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051233/BDB051233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051233/BDB051233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051233/BDB051233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051233/BDB051233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50294689 EC50 73 nM High DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50294689 EC50 13 nM High DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50294689 Ki 54 nM High DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1