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BDBM50195715

E3L048197
Internal ID: BDB048197
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048197/BDB048197.sdf
Basic Properties
Compound ID
E3L048197
Internal ID
BDB048197
Molecular formula
C32H34N2O7
Molecular weight
558.631000
Exact mass
558.236601
XLogP
6.7156
TPSA
120.1200
HBA / HBD
7 / 2
Rotatable bonds
13
Heavy atoms / rings
41 / 4
Activity summary
EC50 unknown 2.00000000 nM
4 activity record(s) imported
InChIKey
MAINKGNWZLMMRF-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccc(Oc3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
Aliases
BDBM50195715 (preferred) 3-(2-((Isopropoxycarbonyl)methyl)-4-(2-(5-methyl-2-(4-phenoxyphenyl)oxazol-4-yl)ethoxy)phenyl)propanoic acid (source_name) BDBM50195715 (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:BDBM50195715 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50195715 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195715 Open - 10.1016/j.bmcl.2006.09.011 PMID: 17005394
PubChem CID10144243 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccc(Oc3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048197/BDB048197.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048197/BDB048197.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048197/BDB048197.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048197/BDB048197.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048197/BDB048197.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195715 IC50 516 nM Moderate DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195715 EC50 78 nM High DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195715 IC50 50 nM High DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195715 EC50 2 nM Very high DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1