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BDBM50213331

E3L048644
Internal ID: BDB048644
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB048644/BDB048644.sdf
Basic Properties
Compound ID
E3L048644
Internal ID
BDB048644
Molecular formula
C16H13F3N2O2S2
Molecular weight
386.420000
Exact mass
386.037054
XLogP
4.8019
TPSA
55.1200
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
25 / 3
Activity summary
IC50 unknown 172.00000000 nM
2 activity record(s) imported
InChIKey
SBRYXHXGTIWXKI-UHFFFAOYSA-N
SMILES
Cc1nc(C(F)(F)F)sc1CSc1ccc2c(ccn2CC(=O)O)c1
Aliases
BDBM50213331 (preferred) 2-(5-((4-methyl-2-(trifluoromethyl)thiazol-5-yl)methylthio)-1H-indol-1-yl)acetic acid (source_name) BDBM50213331 (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:BDBM50213331 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50213331 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50213331 Open - 10.1016/j.bmcl.2007.04.047 PMID: 17512197
PubChem CID44432411 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(C(F)(F)F)sc1CSc1ccc2c(ccn2CC(=O)O)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048644/BDB048644.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048644/BDB048644.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048644/BDB048644.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048644/BDB048644.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048644/BDB048644.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50213331 IC50 172 nM Moderate DOI: 10.1016/j.bmcl.2007.04.047
PMID: 17512197 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50213331 IC50 >10000 nM Low DOI: 10.1016/j.bmcl.2007.04.047
PMID: 17512197 		1