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BDBM50625683

E3L063676
Internal ID: BDB063676
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB063676/BDB063676.sdf
Basic Properties
Compound ID
E3L063676
Internal ID
BDB063676
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 970.00000000 nM
2 activity record(s) imported
InChIKey
ATLBKEBVHANWAR-ZWGOZCLVSA-N
SMILES
[2H]C([2H])(Cc1cn(S(=O)(=O)c2ccc(C3CC3)cc2)c2ccc(OC)cc12)C(=O)O
Aliases
BDBM50625683 (preferred) 3-[1-(4-Cyclopropylphenyl)sulfonyl-5-methoxyindol-3-yl]-2,2-dideuteriopropanoic acid (source_name) BDBM50625683 (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:BDBM50625683 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50625683 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50625683 Open - 10.1016/j.bmc.2023.117533 PMID: 37976807
PubChem CID172450975 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(C3CC3)cc2)c2ccc(OC)cc12)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063676/BDB063676.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063676/BDB063676.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063676/BDB063676.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063676/BDB063676.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063676/BDB063676.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50625683 EC50 1460 nM Low DOI: 10.1016/j.bmc.2023.117533
PMID: 37976807 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50625683 EC50 970 nM Moderate DOI: 10.1016/j.bmc.2023.117533
PMID: 37976807 		1