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BDBM50193749

E3L048029
Internal ID: BDB048029
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048029/BDB048029.sdf
Basic Properties
Compound ID
E3L048029
Internal ID
BDB048029
Molecular formula
C18H15F3N2O3S
Molecular weight
396.390000
Exact mass
396.075548
XLogP
3.7987
TPSA
68.1700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
27 / 3
Activity summary
IC50 unknown 2440.00000000 nM
1 activity record(s) imported
InChIKey
DNCDFCDIVSCBJE-UHFFFAOYSA-N
SMILES
CCn1c(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc2ccccc21
Aliases
BDBM50193749 (preferred) 1-ethyl-N-(3-(trifluoromethyl)phenylsulfonyl)-1H-indole-2-carboxamide (source_name) BDBM50193749 (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:BDBM50193749 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193749 Open - 10.1016/j.bmcl.2006.08.003 PMID: 16919947
PubChem CID44419372 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1c(C(=O)NS(=O)(=O)c2cccc(C(F)(F)F)c2)cc2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048029/BDB048029.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048029/BDB048029.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048029/BDB048029.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048029/BDB048029.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048029/BDB048029.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50193749 IC50 2440 nM Low DOI: 10.1016/j.bmcl.2006.08.003
PMID: 16919947 		1