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BDBM50194970

E3L048122
Internal ID: BDB048122
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048122/BDB048122.sdf
Basic Properties
Compound ID
E3L048122
Internal ID
BDB048122
Molecular formula
C24H23F3N2O5
Molecular weight
476.451000
Exact mass
476.155906
XLogP
4.8616
TPSA
94.6800
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
34 / 4
Activity summary
EC50 unknown 6.00000000 nM
4 activity record(s) imported
InChIKey
MSQZDRAPEIFHNV-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1
Aliases
BDBM50194970 (preferred) 2-((6-(2-(5-Methyl-2-(4-(trifluoromethyl)phenyl)oxazol-4-yl)ethoxy)pyridin-3-yl)methyl)-tetrahydrofuran-2-carboxylic acid (source_name) BDBM50194970 (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:BDBM50194970 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50194970 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50194970 Open - 10.1016/j.bmcl.2006.08.110 PMID: 16973358
PubChem CID44419819 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1CCOc1ccc(CC2(C(=O)O)CCCO2)cn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048122/BDB048122.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048122/BDB048122.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048122/BDB048122.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048122/BDB048122.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048122/BDB048122.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194970 EC50 21 nM High DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50194970 EC50 11 nM High DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194970 EC50 6 nM Very high DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50194970 Ki 94 nM High DOI: 10.1016/j.bmcl.2006.08.110
PMID: 16973358 		1