< Back to small molecule database

BDBM50193734

E3L048014
Internal ID: BDB048014
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB048014/BDB048014.sdf
Basic Properties
Compound ID
E3L048014
Internal ID
BDB048014
Molecular formula
C32H25F3N2O6S
Molecular weight
622.621000
Exact mass
622.138542
XLogP
6.2893
TPSA
103.7000
HBA / HBD
6 / 1
Rotatable bonds
8
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
RRLTYQDNNRNQPH-UHFFFAOYSA-N
SMILES
COC(=O)c1ccccc1S(=O)(=O)NC(=O)c1c(-c2ccc(OC)cc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1
Aliases
BDBM50193734 (preferred) 2-{[3-(4-methoxy-phenyl)-1-(3-trifluoromethyl-benzyl)-1H-indole-2-carbonyl]-sulfamoyl}-benzoic acid methyl ester (source_name) BDBM50193734 (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:BDBM50193734 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50193734 Open - 10.1016/j.bmcl.2006.08.003 PMID: 16919947
PubChem CID44419255 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)c1ccccc1S(=O)(=O)NC(=O)c1c(-c2ccc(OC)cc2)c2ccccc2n1Cc1cccc(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB048014/BDB048014.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB048014/BDB048014.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB048014/BDB048014.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB048014/BDB048014.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB048014/BDB048014.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50193734 IC50 1 nM Very high DOI: 10.1016/j.bmcl.2006.08.003
PMID: 16919947 		1