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BDBM50148443

E3L046715
Internal ID: BDB046715
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB046715/BDB046715.sdf
Basic Properties
Compound ID
E3L046715
Internal ID
BDB046715
Molecular formula
C22H25NO6
Molecular weight
399.443000
Exact mass
399.168188
XLogP
2.9188
TPSA
94.0900
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 90.00000000 nM
2 activity record(s) imported
InChIKey
PUTUUAYFZXHMSI-UHFFFAOYSA-N
SMILES
COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)NCCC3)cc1)C(=O)O
Aliases
BDBM50148443 (preferred) 2-{4-[2-(1,2,3,4-Tetrahydro-quinolin-7-yloxy)-ethoxy]-benzyl}-malonic acid monomethyl ester (source_name) BDBM50148443 (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:BDBM50148443 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50148443 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50148443 Open - 10.1016/j.bmcl.2004.04.053 PMID: 15177462
PubChem CID44344272 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)NCCC3)cc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB046715/BDB046715.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB046715/BDB046715.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB046715/BDB046715.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB046715/BDB046715.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB046715/BDB046715.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50148443 EC50 90 nM High DOI: 10.1016/j.bmcl.2004.04.053
PMID: 15177462 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50148443 EC50 3800 nM Low DOI: 10.1016/j.bmcl.2004.04.053
PMID: 15177462 		1