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BDBM50205075

E3L048424
Internal ID: BDB048424
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048424/BDB048424.sdf
Basic Properties
Compound ID
E3L048424
Internal ID
BDB048424
Molecular formula
C27H27N3O4
Molecular weight
457.530000
Exact mass
457.200156
XLogP
4.7533
TPSA
88.6900
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
34 / 4
Activity summary
IC50 unknown 90.00000000 nM
4 activity record(s) imported
InChIKey
UGNCHYOBPJJLAH-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccccn2)cc1
Aliases
BDBM50205075 (preferred) 2-((4-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)benzyl)(pyridin-2-ylmethyl)amino)acetic acid (source_name) BDBM50205075 (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:BDBM50205075 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50205075 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50205075 Open - 10.1016/j.bmcl.2007.01.060 PMID: 17292606
PubChem CID44441469 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccccn2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048424/BDB048424.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048424/BDB048424.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048424/BDB048424.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048424/BDB048424.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048424/BDB048424.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50205075 IC50 90 nM High DOI: 10.1016/j.bmcl.2007.01.060
PMID: 17292606 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50205075 EC50 692 nM Moderate DOI: 10.1016/j.bmcl.2007.01.060
PMID: 17292606 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50205075 IC50 2900 nM Low DOI: 10.1016/j.bmcl.2007.01.060
PMID: 17292606 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50205075 EC50 230 nM Moderate DOI: 10.1016/j.bmcl.2007.01.060
PMID: 17292606 		1