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BDBM50193732

E3L048012
Internal ID: BDB048012
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048012/BDB048012.sdf
Basic Properties
Compound ID
E3L048012
Internal ID
BDB048012
Molecular formula
C27H25F3N2O3S
Molecular weight
514.569000
Exact mass
514.153798
XLogP
6.1246
TPSA
68.1700
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 330.00000000 nM
1 activity record(s) imported
InChIKey
CPQQJSIYPCGQQU-UHFFFAOYSA-N
SMILES
CC(C)(C)c1ccc(Cn2c(C(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc3ccccc32)cc1
Aliases
BDBM50193732 (preferred) 1-(4-tert-butylbenzyl)-N-(3-(trifluoromethyl)phenylsulfonyl)-1H-indole-2-carboxamide (source_name) BDBM50193732 (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:BDBM50193732 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193732 Open - 10.1016/j.bmcl.2006.08.003 PMID: 16919947
PubChem CID44419386 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)c1ccc(Cn2c(C(=O)NS(=O)(=O)c3cccc(C(F)(F)F)c3)cc3ccccc32)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048012/BDB048012.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048012/BDB048012.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048012/BDB048012.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048012/BDB048012.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048012/BDB048012.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50193732 IC50 330 nM Moderate DOI: 10.1016/j.bmcl.2006.08.003
PMID: 16919947 		1