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BDBM50248410

E3L049780
Internal ID: BDB049780
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB049780/BDB049780.sdf
Basic Properties
Compound ID
E3L049780
Internal ID
BDB049780
Molecular formula
C29H26N4O4
Molecular weight
494.551000
Exact mass
494.195405
XLogP
5.0701
TPSA
103.2700
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
37 / 5
Activity summary
EC50 unknown 4.00000000 nM
4 activity record(s) imported
InChIKey
QIGYDDWEDSMCSH-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)c1
Aliases
BDBM50248410 (preferred) (5-{3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]benzyl}-2-phenyl-2H-1,2,3-triazol-4-yl)acetic acid (source_name) BDBM50248410 (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:BDBM50248410 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50248410 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50248410 Open - 10.1016/j.bmcl.2009.01.030 PMID: 19201606
PubChem CID23402692 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1cccc(Cc2nn(-c3ccccc3)nc2CC(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049780/BDB049780.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049780/BDB049780.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049780/BDB049780.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049780/BDB049780.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049780/BDB049780.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50248410 IC50 85 nM High DOI: 10.1016/j.bmcl.2009.01.030
PMID: 19201606 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50248410 EC50 6 nM Very high DOI: 10.1016/j.bmcl.2009.01.030
PMID: 19201606 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50248410 IC50 5 nM Very high DOI: 10.1016/j.bmcl.2009.01.030
PMID: 19201606 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50248410 EC50 4 nM Very high DOI: 10.1016/j.bmcl.2009.01.030
PMID: 19201606 		1