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BDBM50205080

E3L048429
Internal ID: BDB048429
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048429/BDB048429.sdf
Basic Properties
Compound ID
E3L048429
Internal ID
BDB048429
Molecular formula
C30H32N2O4
Molecular weight
484.596000
Exact mass
484.236208
XLogP
5.7909
TPSA
75.8000
HBA / HBD
5 / 1
Rotatable bonds
13
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 47.00000000 nM
4 activity record(s) imported
InChIKey
OKAJTZNCNFNXOS-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CCCc2ccccc2)CC(=O)O)c1
Aliases
BDBM50205080 (preferred) 2-((3-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)(3-phenylpropyl)amino)acetic acid (source_name) BDBM50205080 (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:BDBM50205080 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50205080 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50205080 Open - 10.1016/j.bmcl.2007.01.060 PMID: 17292606
PubChem CID44441447 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1cccc(CN(CCCc2ccccc2)CC(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048429/BDB048429.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048429/BDB048429.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048429/BDB048429.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048429/BDB048429.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048429/BDB048429.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50205080 IC50 51 nM High DOI: 10.1016/j.bmcl.2007.01.060
PMID: 17292606 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50205080 EC50 47 nM High DOI: 10.1016/j.bmcl.2007.01.060
PMID: 17292606 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50205080 IC50 773 nM Moderate DOI: 10.1016/j.bmcl.2007.01.060
PMID: 17292606 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50205080 EC50 901 nM Moderate DOI: 10.1016/j.bmcl.2007.01.060
PMID: 17292606 		1