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BDBM50294695

E3L051239
Internal ID: BDB051239
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB051239/BDB051239.sdf
Basic Properties
Compound ID
E3L051239
Internal ID
BDB051239
Molecular formula
C32H36N2O6
Molecular weight
544.648000
Exact mass
544.257337
XLogP
5.2109
TPSA
97.6600
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
Ki > 10000.00000000 nM
1 activity record(s) imported
InChIKey
YRHUAQUXWNENAJ-CNIOWBRYSA-N
SMILES
CO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](OC(C)=O)C(=O)O)cc1
Aliases
BDBM50294695 (preferred) (S)-2-acetoxy-3-(4-(2-(6-((methoxyimino)(phenyl)methyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl)ethoxy)phenyl)propanoic acid (source_name) BDBM50294695 (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:BDBM50294695 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50294695 Open - 10.1016/j.bmcl.2009.03.143 PMID: 19376700
PubChem CID45268061 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CO/N=C(\c1ccccc1)c1ccc2c(c1)C(C)(C)CCN2CCOc1ccc(C[C@H](OC(C)=O)C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051239/BDB051239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051239/BDB051239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051239/BDB051239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051239/BDB051239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051239/BDB051239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50294695 Ki >10000 nM Low DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1