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BDBM50215120

E3L048720
Internal ID: BDB048720
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048720/BDB048720.sdf
Basic Properties
Compound ID
E3L048720
Internal ID
BDB048720
Molecular formula
C30H25F3N2O4S
Molecular weight
566.601000
Exact mass
566.148713
XLogP
5.1069
TPSA
71.8900
HBA / HBD
6 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 4
Activity summary
EC50 unknown 100.00000000 nM
2 activity record(s) imported
InChIKey
XKBOWVVNDOSFQR-UHFFFAOYSA-N
SMILES
Cc1cc(Sc2cc(C#CCN3CCOCC3)nc(C#Cc3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
Aliases
BDBM50215120 (preferred) 2-(2-Methyl-4-(2-(3-morpholinoprop-1-ynyl)-6-(2-(4-(trifluoromethyl)phenyl)ethynyl)pyridin-4-ylthio)phenoxy)acetic acid (source_name) BDBM50215120 (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:BDBM50215120 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50215120 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50215120 Open - 10.1016/j.bmcl.2007.05.079 PMID: 17560785
PubChem CID23661729 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(Sc2cc(C#CCN3CCOCC3)nc(C#Cc3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048720/BDB048720.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048720/BDB048720.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048720/BDB048720.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048720/BDB048720.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048720/BDB048720.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50215120 EC50 100 nM High DOI: 10.1016/j.bmcl.2007.05.079
PMID: 17560785 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50215120 EC50 5500 nM Low DOI: 10.1016/j.bmcl.2007.05.079
PMID: 17560785 		1