< Back to small molecule database

BDBM50193744

E3L048024
Internal ID: BDB048024
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048024/BDB048024.sdf
Basic Properties
Compound ID
E3L048024
Internal ID
BDB048024
Molecular formula
C30H22F4N2O4S
Molecular weight
582.575000
Exact mass
582.123641
XLogP
6.6418
TPSA
77.4000
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 7.00000000 nM
1 activity record(s) imported
InChIKey
AOVDRHLXGSLJQB-UHFFFAOYSA-N
SMILES
COc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccc(F)cc3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
Aliases
BDBM50193744 (preferred) 1-(3-(trifluoromethyl)benzyl)-N-(4-fluorophenylsulfonyl)-3-(4-methoxyphenyl)-1H-indole-2-carboxamide (source_name) BDBM50193744 (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:BDBM50193744 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193744 Open - 10.1016/j.bmcl.2006.08.003 PMID: 16919947
PubChem CID44419390 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccc(F)cc3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048024/BDB048024.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048024/BDB048024.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048024/BDB048024.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048024/BDB048024.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048024/BDB048024.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50193744 IC50 7 nM Very high DOI: 10.1016/j.bmcl.2006.08.003
PMID: 16919947 		1