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BDBM50194977

E3L048129
Internal ID: BDB048129
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048129/BDB048129.sdf
Basic Properties
Compound ID
E3L048129
Internal ID
BDB048129
Molecular formula
C23H26N2O4
Molecular weight
394.471000
Exact mass
394.189257
XLogP
4.7099
TPSA
85.4500
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
29 / 3
Activity summary
Ki unknown 240.00000000 nM
4 activity record(s) imported
InChIKey
UKFPJPYDYUTPMT-UHFFFAOYSA-N
SMILES
CCCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O
Aliases
BDBM50194977 (preferred) 2-((6-(2-(5-Methyl-2-phenyloxazol-4-yl)ethoxy)pyridin-3-yl)methyl)pentanoic acid (source_name) BDBM50194977 (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:BDBM50194977 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50194977 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194977 Open - 10.1016/j.bmcl.2006.08.110 PMID: 16973358
PubChem CID44419828 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCC(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)nc1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048129/BDB048129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048129/BDB048129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048129/BDB048129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048129/BDB048129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048129/BDB048129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194977 EC50 880 nM Moderate DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194977 EC50 770 nM Moderate DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194977 EC50 454 nM Moderate DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194977 Ki 240 nM Moderate DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1