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BDBM50234376

E3L049127
Internal ID: BDB049127
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049127/BDB049127.sdf
Basic Properties
Compound ID
E3L049127
Internal ID
BDB049127
Molecular formula
C32H36N2O6
Molecular weight
544.648000
Exact mass
544.257337
XLogP
5.6138
TPSA
94.5000
HBA / HBD
8 / 0
Rotatable bonds
11
Heavy atoms / rings
40 / 4
Activity summary
EC50 unknown 195.00000000 nM
2 activity record(s) imported
InChIKey
FNORSYDEHFXZIT-UHFFFAOYSA-N
SMILES
COC(=O)C(Cc1ccc(OCCN2CCC(C)(C)c3cc(C(N=O)c4ccccc4)ccc32)cc1)C(=O)OC
Aliases
BDBM50234376 (preferred) dimethyl 2-(4-(2-(6-((hydroxyimino)(phenyl)methyl)-4,4-dimethyl-3,4-dihydroquinolin-1(2H)-yl)ethoxy)benzyl)malonate (source_name) BDBM50234376 (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:BDBM50234376 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50234376 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50234376 Open - 10.1016/j.bmcl.2008.01.067 PMID: 18255290
PubChem CID91935533 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(N=O)c4ccccc4)ccc32)cc1)C(=O)OC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049127/BDB049127.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049127/BDB049127.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049127/BDB049127.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049127/BDB049127.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049127/BDB049127.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50234376 EC50 195 nM Moderate DOI: 10.1016/j.bmcl.2008.01.067
PMID: 18255290 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50234376 Ki 10000 nM Low DOI: 10.1016/j.bmcl.2008.01.067
PMID: 18255290 		1