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BDBM50188039

E3L047868
Internal ID: BDB047868
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047868/BDB047868.sdf
Basic Properties
Compound ID
E3L047868
Internal ID
BDB047868
Molecular formula
C26H25F3N2O4
Molecular weight
486.490000
Exact mass
486.176642
XLogP
6.0925
TPSA
77.4900
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 20.00000000 nM
4 activity record(s) imported
InChIKey
PABWXIBCXIQVPC-UHFFFAOYSA-N
SMILES
Cc1oc(-c2ccc(C(F)(F)F)cc2)nc1Cn1ccc2cc(CC(OC(C)C)C(=O)O)ccc21
Aliases
BDBM50188039 (preferred) 2-isopropoxy-3-(1-((5-methyl-2-(4-(trifluoromethyl)phenyl)oxazol-4-yl)methyl)-1H-indol-5-yl)propanoic acid (source_name) BDBM50188039 (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:BDBM50188039 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50188039 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50188039 Open - 10.1016/j.bmcl.2006.05.007 PMID: 16737814
PubChem CID10096908 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)nc1Cn1ccc2cc(CC(OC(C)C)C(=O)O)ccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047868/BDB047868.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047868/BDB047868.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047868/BDB047868.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047868/BDB047868.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047868/BDB047868.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50188039 IC50 61 nM High DOI: 10.1016/j.bmcl.2006.05.007
PMID: 16737814 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50188039 EC50 20 nM High DOI: 10.1016/j.bmcl.2006.05.007
PMID: 16737814 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50188039 IC50 139 nM Moderate DOI: 10.1016/j.bmcl.2006.05.007
PMID: 16737814 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50188039 EC50 160 nM Moderate DOI: 10.1016/j.bmcl.2006.05.007
PMID: 16737814 		1