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BDBM50195716

E3L048198
Internal ID: BDB048198
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048198/BDB048198.sdf
Basic Properties
Compound ID
E3L048198
Internal ID
BDB048198
Molecular formula
C33H30N4O6
Molecular weight
578.625000
Exact mass
578.216535
XLogP
6.0343
TPSA
136.6700
HBA / HBD
8 / 2
Rotatable bonds
12
Heavy atoms / rings
43 / 5
Activity summary
EC50 unknown 2.00000000 nM
4 activity record(s) imported
InChIKey
VATCVNIKAWMLQK-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)Oc2cnccn2)c1
Aliases
BDBM50195716 (preferred) 3-{4-[2-(2-Biphenyl-4-yl-5-methyl-oxazol-4-yl)-ethoxy]-2-[(pyrazin-2-yloxycarbonylamino)-methyl]-phenyl}-propionic acid (source_name) BDBM50195716 (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:BDBM50195716 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50195716 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195716 Open - 10.1016/j.bmcl.2006.09.011 PMID: 17005394
PubChem CID44420485 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)Oc2cnccn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048198/BDB048198.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048198/BDB048198.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048198/BDB048198.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048198/BDB048198.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048198/BDB048198.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195716 IC50 449 nM Moderate DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195716 EC50 198 nM Moderate DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195716 IC50 26 nM High DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195716 EC50 2 nM Very high DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1