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BDBM50256064

E3L050044
Internal ID: BDB050044
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB050044/BDB050044.sdf
Basic Properties
Compound ID
E3L050044
Internal ID
BDB050044
Molecular formula
C25H28N2O6
Molecular weight
452.507000
Exact mass
452.194737
XLogP
4.9570
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 44.00000000 nM
2 activity record(s) imported
InChIKey
JTBSHNBPENRZHH-UHFFFAOYSA-N
SMILES
COc1ccc(OC(=O)N(CCCCCc2coc(-c3ccc(C)cc3)n2)CC(=O)O)cc1
Aliases
BDBM50256064 (preferred) 2-(((4-Methoxyphenoxy)carbonyl)(5-(2-p-tolyloxazol-4-yl)pentyl)amino)acetic acid (source_name) BDBM50256064 (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:BDBM50256064 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50256064 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50256064 Open - 10.1016/j.bmcl.2008.10.062 PMID: 18976908
PubChem CID44571467 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(OC(=O)N(CCCCCc2coc(-c3ccc(C)cc3)n2)CC(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050044/BDB050044.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050044/BDB050044.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050044/BDB050044.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050044/BDB050044.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050044/BDB050044.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50256064 EC50 44 nM High DOI: 10.1016/j.bmcl.2008.10.062
PMID: 18976908 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50256064 EC50 560 nM Moderate DOI: 10.1016/j.bmcl.2008.10.062
PMID: 18976908 		1