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BDBM50634649

E3L064485
Internal ID: BDB064485
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB064485/BDB064485.sdf
Basic Properties
Compound ID
E3L064485
Internal ID
BDB064485
Molecular formula
C25H23N3O5S2
Molecular weight
509.609000
Exact mass
509.107913
XLogP
4.3124
TPSA
120.0800
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 4870.00000000 nM
2 activity record(s) imported
InChIKey
RFUNNAWGSBMBCL-UCQKPKSFSA-N
SMILES
COc1cc(/C=C2\SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)ccc1OCc1ccc(C)cc1
Aliases
BDBM50634649 (preferred) 4-[[(5Z)-5-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (source_name) BDBM50634649 (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:BDBM50634649 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50634649 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634649 Open - 10.7270/Q2TM7GQ4 PMID: 38460271
PubChem CID177373631 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(/C=C2\SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)ccc1OCc1ccc(C)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064485/BDB064485.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064485/BDB064485.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064485/BDB064485.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064485/BDB064485.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064485/BDB064485.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50634649 EC50 40930 nM Low DOI: 10.7270/Q2TM7GQ4
PMID: 38460271 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50634649 EC50 4870 nM Low DOI: 10.7270/Q2TM7GQ4
PMID: 38460271 		1