< Back to small molecule database

BDBM50377307

E3L054439
Internal ID: BDB054439
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054439/BDB054439.sdf
Basic Properties
Compound ID
E3L054439
Internal ID
BDB054439
Molecular formula
C30H27F3N4O4
Molecular weight
564.564000
Exact mass
564.198440
XLogP
5.9143
TPSA
101.5800
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 89.00000000 nM
4 activity record(s) imported
InChIKey
JBDJCTCTEBLBKK-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=C(C(=O)O)CCN(c3nccc(C(F)(F)F)n3)C2)c1
Aliases
BDBM50377307 (preferred) 5-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-[4-(trifluoromethyl)pyrimidin-2-yl]-3,6-dihydro-2H-pyridine-4-carboxylic acid (source_name) BDBM50377307 (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:BDBM50377307 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50377307 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50377307 Open - 10.1016/j.bmcl.2008.05.014 PMID: 18511276
PubChem CID44449076 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccccc2)nc1CCOc1cccc(CC2=C(C(=O)O)CCN(c3nccc(C(F)(F)F)n3)C2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054439/BDB054439.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054439/BDB054439.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054439/BDB054439.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054439/BDB054439.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054439/BDB054439.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50377307 IC50 1384 nM Low DOI: 10.1016/j.bmcl.2008.05.014
PMID: 18511276 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50377307 EC50 644 nM Moderate DOI: 10.1016/j.bmcl.2008.05.014
PMID: 18511276 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50377307 IC50 1328 nM Low DOI: 10.1016/j.bmcl.2008.05.014
PMID: 18511276 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50377307 EC50 89 nM High DOI: 10.1016/j.bmcl.2008.05.014
PMID: 18511276 		1