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BDBM50195702

E3L048184
Internal ID: BDB048184
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048184/BDB048184.sdf
Basic Properties
Compound ID
E3L048184
Internal ID
BDB048184
Molecular formula
C32H34N2O6
Molecular weight
542.632000
Exact mass
542.241687
XLogP
6.5903
TPSA
110.8900
HBA / HBD
6 / 2
Rotatable bonds
12
Heavy atoms / rings
40 / 4
Activity summary
EC50 unknown 19.00000000 nM
8 activity record(s) imported
InChIKey
QLZAMMQCUXFOTM-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccc(-c3ccccc3)cc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)OC(C)C)c1
Aliases
BDBM50195702 (preferred) 3-[4-[2-(2-Biphenyl-4-yl-5-methyl-oxazol-4-yl)-ethoxy]-2-(isopropoxycarbonylamino-methyl)-phenyl]-propionic acid (source_name) BDBM50195702 (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:BDBM50195702 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50195702 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50195702 Open - 10.1016/j.bmcl.2006.09.011; 10.1016/j.bmcl.2006.09.028 PMID: 17005394; 17005393
PubChem CID10143678 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)OC(C)C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048184/BDB048184.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048184/BDB048184.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048184/BDB048184.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048184/BDB048184.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048184/BDB048184.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195702 IC50 3489 nM Low DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195702 IC50 3489 nM Low DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195702 EC50 845 nM Moderate DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50195702 EC50 845 nM Moderate DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195702 IC50 47 nM High DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195702 IC50 47 nM High DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195702 EC50 19 nM High DOI: 10.1016/j.bmcl.2006.09.028
PMID: 17005393 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50195702 EC50 19 nM High DOI: 10.1016/j.bmcl.2006.09.011
PMID: 17005394 		1