< Back to small molecule database

BDBM50465527

E3L057212
Internal ID: BDB057212
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057212/BDB057212.sdf
Basic Properties
Compound ID
E3L057212
Internal ID
BDB057212
Molecular formula
C32H36N4O5S
Molecular weight
588.730000
Exact mass
588.240641
XLogP
5.6590
TPSA
118.5300
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
42 / 5
Activity summary
EC50 unknown 670.00000000 nM
1 activity record(s) imported
InChIKey
OVHFPPKAUNIZRJ-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12
Aliases
BDBM50465527 (preferred) 4-[[5-(cyclohexylcarbamoylamino)-1-methylindol-3-yl]methyl]-3-methoxy-N-(2-methylphenyl)sulfonylbenzamide (source_name) BDBM50465527 (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:BDBM50465527 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465527 Open - 10.1021/acs.jmedchem.8b00458 PMID: 29878767
PubChem CID145992748 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057212/BDB057212.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057212/BDB057212.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057212/BDB057212.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057212/BDB057212.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057212/BDB057212.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50465527 EC50 670 nM Moderate DOI: 10.1021/acs.jmedchem.8b00458
PMID: 29878767 		1