< Back to small molecule database

BDBM50586953

E3L061842
Internal ID: BDB061842
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB061842/BDB061842.sdf
Basic Properties
Compound ID
E3L061842
Internal ID
BDB061842
Molecular formula
C19H17F3N2O3S
Molecular weight
410.417000
Exact mass
410.091198
XLogP
3.6613
TPSA
79.0300
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 2190.00000000 nM
1 activity record(s) imported
InChIKey
CGJAYXGRULEEQH-UHFFFAOYSA-N
SMILES
CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3[nH]ccc3c2)c(C(F)(F)F)c1
Aliases
BDBM50586953 (preferred) N-[[4-(methylsulfonylmethyl)-2-(trifluoromethyl)phenyl]methyl]-1H-indole-5-carboxamide (source_name) BDBM50586953 (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:BDBM50586953 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50586953 Open - 10.1021/acs.jmedchem.1c01331 PMID: 34818007
PubChem CID166632860 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)Cc1ccc(CNC(=O)c2ccc3[nH]ccc3c2)c(C(F)(F)F)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061842/BDB061842.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061842/BDB061842.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061842/BDB061842.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061842/BDB061842.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061842/BDB061842.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50586953 EC50 2190 nM Low DOI: 10.1021/acs.jmedchem.1c01331
PMID: 34818007 		1