< Back to small molecule database

BDBM50294693

E3L051237
Internal ID: BDB051237
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB051237/BDB051237.sdf
Basic Properties
Compound ID
E3L051237
Internal ID
BDB051237
Molecular formula
C35H42N2O5
Molecular weight
570.730000
Exact mass
570.309372
XLogP
6.4645
TPSA
80.5900
HBA / HBD
6 / 1
Rotatable bonds
14
Heavy atoms / rings
42 / 5
Activity summary
EC50 unknown 7.52000000 nM
3 activity record(s) imported
InChIKey
JVFXFRCEOPWDBA-TUVSTOBPSA-N
SMILES
CCO[C@@H](Cc1ccc(OCCN2CCC(C)(C)c3cc(/C(=N/OCC4CC4)c4ccccc4)ccc32)cc1)C(=O)O
Aliases
BDBM50294693 (preferred) (S)-3-(4-(2-(6-((cyclopropylmethoxyimino)(phenyl)methyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl)ethoxy)phenyl)-2-ethoxypropanoic acid (source_name) BDBM50294693 (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:BDBM50294693 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50294693 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50294693 Open - 10.1016/j.bmcl.2009.03.143 PMID: 19376700
PubChem CID45269787 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/OCC4CC4)c4ccccc4)ccc32)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB051237/BDB051237.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB051237/BDB051237.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB051237/BDB051237.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB051237/BDB051237.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB051237/BDB051237.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50294693 EC50 9 nM Very high DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50294693 EC50 7.52 nM Very high DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50294693 Ki 254 nM Moderate DOI: 10.1016/j.bmcl.2009.03.143
PMID: 19376700 		1