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Alkynyl ether, 37

E3L001282
Internal ID: BDB001282
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001282/BDB001282.sdf
Basic Properties
Compound ID
E3L001282
Internal ID
BDB001282
Molecular formula
C28H32O5S
Molecular weight
480.626000
Exact mass
480.197045
XLogP
5.8988
TPSA
64.9900
HBA / HBD
5 / 1
Rotatable bonds
11
Heavy atoms / rings
34 / 4
Activity summary
Ki unknown 110.00000000 nM
2 activity record(s) imported
InChIKey
XENYHKPTFFTRLB-UHFFFAOYSA-N
SMILES
CCC#CCOc1cc(COCC2CC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2
Aliases
BDBM29895 (preferred) Alkynyl ether, 37 (source_name) BDBM29895 (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:BDBM29895 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM29895 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29895 Open - 10.1016/j.bmcl.2009.04.151 PMID: 19464171
PubChem CID44143343 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC#CCOc1cc(COCC2CC2)ccc1Sc1ccc(OCC(=O)O)c2c1CCCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001282/BDB001282.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001282/BDB001282.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001282/BDB001282.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001282/BDB001282.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001282/BDB001282.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM29895 Ki 4100 nM Low DOI: 10.1016/j.bmcl.2009.04.151
PMID: 19464171 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM29895 Ki 110 nM Moderate DOI: 10.1016/j.bmcl.2009.04.151
PMID: 19464171 		1