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BDBM50234379

E3L049130
Internal ID: BDB049130
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049130/BDB049130.sdf
Basic Properties
Compound ID
E3L049130
Internal ID
BDB049130
Molecular formula
C32H35NO6
Molecular weight
529.633000
Exact mass
529.246438
XLogP
4.9890
TPSA
82.1400
HBA / HBD
7 / 0
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 152.00000000 nM
2 activity record(s) imported
InChIKey
CVIKEWAIJWFFBW-UHFFFAOYSA-N
SMILES
COC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(C(=O)c4ccccc4)ccc32)cc1)C(=O)OC
Aliases
BDBM50234379 (preferred) dimethyl 2-(4-(2-(6-benzoyl-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl)ethoxy)benzyl)malonate (source_name) BDBM50234379 (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:BDBM50234379 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50234379 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234379 Open - 10.1016/j.bmcl.2008.01.067 PMID: 18255290
PubChem CID44447156 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(C(=O)c4ccccc4)ccc32)cc1)C(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049130/BDB049130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049130/BDB049130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049130/BDB049130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049130/BDB049130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049130/BDB049130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50234379 EC50 152 nM Moderate DOI: 10.1016/j.bmcl.2008.01.067
PMID: 18255290 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50234379 Ki 10000 nM Low DOI: 10.1016/j.bmcl.2008.01.067
PMID: 18255290 		1