< Back to small molecule database

BDBM50465532

E3L057217
Internal ID: BDB057217
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB057217/BDB057217.sdf
Basic Properties
Compound ID
E3L057217
Internal ID
BDB057217
Molecular formula
C31H32Cl2N4O5S
Molecular weight
643.593000
Exact mass
642.147046
XLogP
6.6574
TPSA
118.5300
HBA / HBD
5 / 3
Rotatable bonds
8
Heavy atoms / rings
43 / 5
Activity summary
EC50 unknown 740.00000000 nM
1 activity record(s) imported
InChIKey
UAZVAVXMYLMNGU-UHFFFAOYSA-N
SMILES
COc1cc(C(=O)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12
Aliases
BDBM50465532 (preferred) 4-[[5-(cyclohexylcarbamoylamino)-1-methylindol-3-yl]methyl]-N-(3,5-dichlorophenyl)sulfonyl-3-methoxybenzamide (source_name) BDBM50465532 (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:BDBM50465532 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50465532 Open - 10.1021/acs.jmedchem.8b00458 PMID: 29878767
PubChem CID145992231 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C(=O)NS(=O)(=O)c2cc(Cl)cc(Cl)c2)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCCC3)cc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057217/BDB057217.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057217/BDB057217.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057217/BDB057217.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057217/BDB057217.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057217/BDB057217.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50465532 EC50 740 nM Moderate DOI: 10.1021/acs.jmedchem.8b00458
PMID: 29878767 		1