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BDBM50193736

E3L048016
Internal ID: BDB048016
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048016/BDB048016.sdf
Basic Properties
Compound ID
E3L048016
Internal ID
BDB048016
Molecular formula
C25H21F3N2O4S
Molecular weight
502.514000
Exact mass
502.117413
XLogP
5.0734
TPSA
77.4000
HBA / HBD
4 / 1
Rotatable bonds
6
Heavy atoms / rings
35 / 4
Activity summary
IC50 unknown 2.00000000 nM
1 activity record(s) imported
InChIKey
RUSDVKUNFXBCHZ-UHFFFAOYSA-N
SMILES
COc1ccc(-c2c(C(=O)NS(C)(=O)=O)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1
Aliases
BDBM50193736 (preferred) 1-(3-(trifluoromethyl)benzyl)-3-(4-methoxyphenyl)-N-(methylsulfonyl)-1H-indole-2-carboxamide (source_name) BDBM50193736 (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:BDBM50193736 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193736 Open - 10.1016/j.bmcl.2006.08.003 PMID: 16919947
PubChem CID44419392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2c(C(=O)NS(C)(=O)=O)n(Cc3cccc(C(F)(F)F)c3)c3ccccc23)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048016/BDB048016.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048016/BDB048016.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048016/BDB048016.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048016/BDB048016.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048016/BDB048016.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50193736 IC50 2 nM Very high DOI: 10.1016/j.bmcl.2006.08.003
PMID: 16919947 		1