< Back to small molecule database

BDBM29868

E3L001255
Internal ID: BDB001255
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB001255/BDB001255.sdf
Basic Properties
Compound ID
E3L001255
Internal ID
BDB001255
Molecular formula
C27H23F3O5S
Molecular weight
516.537000
Exact mass
516.121829
XLogP
6.5278
TPSA
64.9900
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
36 / 3
Activity summary
Ki unknown 210.00000000 nM
2 activity record(s) imported
InChIKey
RMMWVBYHCKSFMW-UHFFFAOYSA-N
SMILES
C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c(C)c1C
Aliases
BDBM29868 (preferred) (2,3-Dimethyl-4-{[2-(prop-2-yn-1-yloxy)-4-{[4-(trifluoromethyl)phenoxy]methyl}phenyl]sulfanyl}phenoxy)acetic acid (source_name) BDBM29868 (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:BDBM29868 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM29868 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM29868 Open - 10.1016/j.bmcl.2009.04.151 PMID: 19464171
PubChem CID44143317 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C#CCOc1cc(COc2ccc(C(F)(F)F)cc2)ccc1Sc1ccc(OCC(=O)O)c(C)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB001255/BDB001255.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB001255/BDB001255.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB001255/BDB001255.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB001255/BDB001255.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB001255/BDB001255.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM29868 Ki 210 nM Moderate DOI: 10.1016/j.bmcl.2009.04.151
PMID: 19464171 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM29868 Ki 300 nM Moderate DOI: 10.1016/j.bmcl.2009.04.151
PMID: 19464171 		1