< Back to small molecule database

BDBM50193750

E3L048030
Internal ID: BDB048030
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048030/BDB048030.sdf
Basic Properties
Compound ID
E3L048030
Internal ID
BDB048030
Molecular formula
C24H16F6N2O3S
Molecular weight
526.458000
Exact mass
526.078583
XLogP
5.8459
TPSA
68.1700
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
36 / 4
Activity summary
IC50 unknown 80.00000000 nM
1 activity record(s) imported
InChIKey
BNRJBWWXERRJDS-UHFFFAOYSA-N
SMILES
O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1
Aliases
BDBM50193750 (preferred) 1-(3-(trifluoromethyl)benzyl)-N-(3-(trifluoromethyl)phenylsulfonyl)-1H-indole-2-carboxamide (source_name) BDBM50193750 (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:BDBM50193750 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193750 Open - 10.1016/j.bmcl.2006.08.003 PMID: 16919947
PubChem CID44419352 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2ccccc2n1Cc1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048030/BDB048030.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048030/BDB048030.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048030/BDB048030.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048030/BDB048030.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048030/BDB048030.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50193750 IC50 80 nM High DOI: 10.1016/j.bmcl.2006.08.003
PMID: 16919947 		1