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BDBM50377306

E3L054438
Internal ID: BDB054438
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054438/BDB054438.sdf
Basic Properties
Compound ID
E3L054438
Internal ID
BDB054438
Molecular formula
C29H32N2O6
Molecular weight
504.583000
Exact mass
504.226037
XLogP
5.4475
TPSA
102.1000
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 40.00000000 nM
4 activity record(s) imported
InChIKey
VMEIKRBUQFUYSV-UHFFFAOYSA-N
SMILES
CCCOC(=O)N1CCC(C(=O)O)=C(Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
Aliases
BDBM50377306 (preferred) 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-propoxycarbonyl-3,6-dihydro-2H-pyridine-4-carboxylic acid (source_name) BDBM50377306 (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:BDBM50377306 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50377306 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50377306 Open - 10.1016/j.bmcl.2008.05.014 PMID: 18511276
PubChem CID44449049 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCOC(=O)N1CCC(C(=O)O)=C(Cc2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054438/BDB054438.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054438/BDB054438.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054438/BDB054438.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054438/BDB054438.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054438/BDB054438.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50377306 IC50 1320 nM Low DOI: 10.1016/j.bmcl.2008.05.014
PMID: 18511276 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50377306 EC50 180 nM Moderate DOI: 10.1016/j.bmcl.2008.05.014
PMID: 18511276 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50377306 IC50 970 nM Moderate DOI: 10.1016/j.bmcl.2008.05.014
PMID: 18511276 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50377306 EC50 40 nM High DOI: 10.1016/j.bmcl.2008.05.014
PMID: 18511276 		1