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BDBM50634648

E3L064484
Internal ID: BDB064484
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB064484/BDB064484.sdf
Basic Properties
Compound ID
E3L064484
Internal ID
BDB064484
Molecular formula
C25H23N3O6S2
Molecular weight
525.608000
Exact mass
525.102827
XLogP
4.0126
TPSA
129.3100
HBA / HBD
8 / 2
Rotatable bonds
8
Heavy atoms / rings
36 / 4
Activity summary
EC50 unknown 3980.00000000 nM
2 activity record(s) imported
InChIKey
RXHAVBFDSNDXKQ-UCQKPKSFSA-N
SMILES
COc1cccc(COc2ccc(/C=C3\SC(Nc4ccc(S(N)(=O)=O)cc4)=NC3=O)cc2OC)c1
Aliases
BDBM50634648 (preferred) 4-[[(5Z)-5-[[3-methoxy-4-[(3-methoxyphenyl)methoxy]phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (source_name) BDBM50634648 (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:BDBM50634648 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50634648 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634648 Open - 10.7270/Q2TM7GQ4 PMID: 38460271
PubChem CID177373630 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(COc2ccc(/C=C3\SC(Nc4ccc(S(N)(=O)=O)cc4)=NC3=O)cc2OC)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064484/BDB064484.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064484/BDB064484.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064484/BDB064484.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064484/BDB064484.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064484/BDB064484.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50634648 EC50 >100000 nM Low DOI: 10.7270/Q2TM7GQ4
PMID: 38460271 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50634648 EC50 3980 nM Low DOI: 10.7270/Q2TM7GQ4
PMID: 38460271 		1