< Back to small molecule database

BDBM50625682

E3L063675
Internal ID: BDB063675
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063675/BDB063675.sdf
Basic Properties
Compound ID
E3L063675
Internal ID
BDB063675
Molecular formula
C21H21NO5S
Molecular weight
401.480204
Exact mass
401.126597
XLogP
3.7815
TPSA
85.6000
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
28 / 4
Activity summary
EC50 unknown 1830.00000000 nM
2 activity record(s) imported
InChIKey
QOCJESKTFDEJKQ-ZWGOZCLVSA-N
SMILES
[2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc(OC)cc2)c2ccc(C3CC3)cc12)C(=O)O
Aliases
BDBM50625682 (preferred) 3-[5-Cyclopropyl-1-(4-methoxyphenyl)sulfonylindol-3-yl]-2,2-dideuteriopropanoic acid (source_name) BDBM50625682 (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:BDBM50625682 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50625682 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50625682 Open - 10.1016/j.bmc.2023.117533 PMID: 37976807
PubChem CID172468954 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)c2ccc(OC)cc2)c2ccc(C3CC3)cc12)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063675/BDB063675.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063675/BDB063675.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063675/BDB063675.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063675/BDB063675.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063675/BDB063675.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50625682 EC50 2520 nM Low DOI: 10.1016/j.bmc.2023.117533
PMID: 37976807 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50625682 EC50 1830 nM Low DOI: 10.1016/j.bmc.2023.117533
PMID: 37976807 		1