< Back to small molecule database

BDBM50625680

E3L063673
Internal ID: BDB063673
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063673/BDB063673.sdf
Basic Properties
Compound ID
E3L063673
Internal ID
BDB063673
Molecular formula
C20H19NO6S
Molecular weight
403.452204
Exact mass
403.105862
XLogP
2.8390
TPSA
94.8300
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 680.00000000 nM
2 activity record(s) imported
InChIKey
MMKWEHLTLWLVDJ-RJSZUWSASA-N
SMILES
[2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc3c(c2)CCO3)c2ccc(OC)cc12)C(=O)O
Aliases
BDBM50625680 (preferred) 2,2-Dideuterio-3-[1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-5-methoxyindol-3-yl]propanoic acid (source_name) BDBM50625680 (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:BDBM50625680 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50625680 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50625680 Open - 10.1016/j.bmc.2023.117533 PMID: 37976807
PubChem CID172445868 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready [2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc3c(c2)CCO3)c2ccc(OC)cc12)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063673/BDB063673.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063673/BDB063673.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063673/BDB063673.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063673/BDB063673.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063673/BDB063673.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50625680 EC50 2670 nM Low DOI: 10.1016/j.bmc.2023.117533
PMID: 37976807 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50625680 EC50 680 nM Moderate DOI: 10.1016/j.bmc.2023.117533
PMID: 37976807 		1