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Alkynyl ether, 20

E3L001265
Internal ID: BDB001265
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001265/BDB001265.sdf
Basic Properties
Compound ID
E3L001265
Internal ID
BDB001265
Molecular formula
C30H27F3O5S
Molecular weight
556.602000
Exact mass
556.153130
XLogP
7.1799
TPSA
64.9900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
Ki unknown 77.00000000 nM
2 activity record(s) imported
InChIKey
MGDLXWNOFLIMLL-UHFFFAOYSA-N
SMILES
CC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
Aliases
BDBM29878 (preferred) Alkynyl ether, 20 (source_name) BDBM29878 (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:BDBM29878 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM29878 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29878 Open - 10.1016/j.bmcl.2009.04.151 PMID: 19464171
PubChem CID44143327 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001265/BDB001265.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001265/BDB001265.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001265/BDB001265.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001265/BDB001265.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001265/BDB001265.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM29878 Ki 1100 nM Low DOI: 10.1016/j.bmcl.2009.04.151
PMID: 19464171 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM29878 Ki 77 nM High DOI: 10.1016/j.bmcl.2009.04.151
PMID: 19464171 		1