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BDBM50172006

E3L047373
Internal ID: BDB047373
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB047373/BDB047373.sdf
Basic Properties
Compound ID
E3L047373
Internal ID
BDB047373
Molecular formula
C24H26ClF3O5
Molecular weight
486.914000
Exact mass
486.142086
XLogP
6.0971
TPSA
64.9900
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 2.00000000 nM
3 activity record(s) imported
InChIKey
QKQFLHYSVRUCLQ-UHFFFAOYSA-N
SMILES
CC(C)(C)C1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1
Aliases
BDBM50172006 (preferred) 2-tert-Butyl-5-{3-[2-chloro-4-(2,2,2-trifluoro-ethyl)-phenoxy]-propoxy}-2,3-dihydro-benzofuran-2-carboxylic acid (source_name) BDBM50172006 (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:BDBM50172006 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50172006 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50172006 Open - 10.1021/jm050373g PMID: 16107159
PubChem CID11386220 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C1(C(=O)O)Cc2cc(OCCCOc3ccc(CC(F)(F)F)cc3Cl)ccc2O1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047373/BDB047373.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047373/BDB047373.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047373/BDB047373.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047373/BDB047373.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047373/BDB047373.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50172006 EC50 34 nM High DOI: 10.1021/jm050373g
PMID: 16107159 		1
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50172006 EC50 2 nM Very high DOI: 10.1021/jm050373g
PMID: 16107159 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50172006 IC50 >15000 nM Low DOI: 10.1021/jm050373g
PMID: 16107159 		1