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Vidofludimus

E3L000231
Internal ID: BDB000231
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB000231/BDB000231.sdf
Basic Properties
Compound ID
E3L000231
Internal ID
BDB000231
Molecular formula
C20H18FNO4
Molecular weight
355.365000
Exact mass
355.121986
XLogP
4.0049
TPSA
75.6300
HBA / HBD
3 / 2
Rotatable bonds
5
Heavy atoms / rings
26 / 3
Activity summary
EC50 > 10000.00000000 nM
2 activity record(s) imported
InChIKey
XPRDUGXOWVXZLL-UHFFFAOYSA-N
SMILES
COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
Aliases
BDBM16111 (preferred) Vidofludimus (source_name) BDBM16111 (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:BDBM16111 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM16111 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM16111 Open - 10.1021/acs.jmedchem.3c00415 PMID: 37127285
PubChem CID9820008 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB000231/BDB000231.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB000231/BDB000231.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB000231/BDB000231.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB000231/BDB000231.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB000231/BDB000231.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM16111 EC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00415
PMID: 37127285 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM16111 EC50 >10000 nM Low DOI: 10.1021/acs.jmedchem.3c00415
PMID: 37127285 		1