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BDBM50193748

E3L048028
Internal ID: BDB048028
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048028/BDB048028.sdf
Basic Properties
Compound ID
E3L048028
Internal ID
BDB048028
Molecular formula
C30H23F3N2O4S
Molecular weight
564.585000
Exact mass
564.133063
XLogP
6.5027
TPSA
77.4000
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 3.00000000 nM
1 activity record(s) imported
InChIKey
BCPFCXDCWUXOGT-UHFFFAOYSA-N
SMILES
COc1ccc(-c2c(C(=O)NS(=O)(=O)c3ccccc3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
Aliases
BDBM50193748 (preferred) 3-(4-Methoxyphenyl)-N-(Phenylsulfonyl)-1-[3-(Trifluoromethyl)benzyl]-1h-Indole-2-Carboxamide (source_name) BDBM50193748 (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:BDBM50193748 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193748 Open - 10.1016/j.bmcl.2006.08.003 PMID: 16919947
PubChem CID9549238 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)c3ccccc3)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048028/BDB048028.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048028/BDB048028.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048028/BDB048028.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048028/BDB048028.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048028/BDB048028.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50193748 IC50 3 nM Very high DOI: 10.1016/j.bmcl.2006.08.003
PMID: 16919947 		1