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BDBM50374795

E3L054384
Internal ID: BDB054384
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB054384/BDB054384.sdf
Basic Properties
Compound ID
E3L054384
Internal ID
BDB054384
Molecular formula
C21H21ClN2O3S2
Molecular weight
448.997000
Exact mass
448.068212
XLogP
6.0096
TPSA
72.3100
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
29 / 3
Activity summary
EC50 unknown 70.00000000 nM
2 activity record(s) imported
InChIKey
QKPRBQKBZSCFSF-UHFFFAOYSA-N
SMILES
Cc1ccc(-c2nsc(CSc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1Cl
Aliases
BDBM50374795 (preferred) 2-[4-[[3-(3-Chloro-4-methylphenyl)-1,2,4-thiadiazol-5-yl]methylsulfanyl]-2-methylphenoxy]-2-methylpropanoic acid (source_name) BDBM50374795 (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:BDBM50374795 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50374795 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50374795 Open - 10.1016/j.bmc.2007.12.005 PMID: 18155554
PubChem CID11155122 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(-c2nsc(CSc3ccc(OC(C)(C)C(=O)O)c(C)c3)n2)cc1Cl keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054384/BDB054384.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054384/BDB054384.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054384/BDB054384.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054384/BDB054384.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054384/BDB054384.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50374795 EC50 70 nM High DOI: 10.1016/j.bmc.2007.12.005
PMID: 18155554 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50374795 EC50 669 nM Moderate DOI: 10.1016/j.bmc.2007.12.005
PMID: 18155554 		1