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Alkynyl ether, 33

E3L001278
Internal ID: BDB001278
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001278/BDB001278.sdf
Basic Properties
Compound ID
E3L001278
Internal ID
BDB001278
Molecular formula
C30H28F3NO5S
Molecular weight
571.617000
Exact mass
571.164029
XLogP
6.9650
TPSA
77.8800
HBA / HBD
6 / 1
Rotatable bonds
10
Heavy atoms / rings
40 / 4
Activity summary
Ki unknown 84.00000000 nM
2 activity record(s) imported
InChIKey
IVGXYCULZLFXDE-UHFFFAOYSA-N
SMILES
CCC#CCOc1cc(COc2ccc(C(F)(F)F)cn2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
Aliases
BDBM29891 (preferred) Alkynyl ether, 33 (source_name) BDBM29891 (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:BDBM29891 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM29891 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29891 Open - 10.1016/j.bmcl.2009.04.151 PMID: 19464171
PubChem CID44143339 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC#CCOc1cc(COc2ccc(C(F)(F)F)cn2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001278/BDB001278.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001278/BDB001278.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001278/BDB001278.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001278/BDB001278.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001278/BDB001278.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM29891 Ki 7900 nM Low DOI: 10.1016/j.bmcl.2009.04.151
PMID: 19464171 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM29891 Ki 84 nM High DOI: 10.1016/j.bmcl.2009.04.151
PMID: 19464171 		1