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BDBM50634650

E3L064486
Internal ID: BDB064486
Activity data available Local docking-ready structure
Dock with P37231 Dock with Q07869
Structure
/e3_file/ligand_db/generated/BDB064486/BDB064486.sdf
Basic Properties
Compound ID
E3L064486
Internal ID
BDB064486
Molecular formula
C25H23N3O5S2
Molecular weight
509.609000
Exact mass
509.107913
XLogP
4.0465
TPSA
120.0800
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
35 / 4
Activity summary
EC50 unknown 11130.00000000 nM
2 activity record(s) imported
InChIKey
MPMTVHZSHPLTGP-KQWNVCNZSA-N
SMILES
COc1cc(/C=C2\SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)ccc1OCCc1ccccc1
Aliases
BDBM50634650 (preferred) 4-[[(5Z)-5-[[3-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzenesulfonamide (source_name) BDBM50634650 (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:BDBM50634650 medium
; target=Peroxisome proliferator-activated receptor gamma
Q07869 PPARA;NR1C1;PPAR
Peroxisome proliferator-activated receptor alpha		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50634650 medium
; target=Peroxisome proliferator-activated receptor alpha
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50634650 Open - 10.7270/Q2TM7GQ4 PMID: 38460271
PubChem CID177373632 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)ccc1OCCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064486/BDB064486.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064486/BDB064486.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064486/BDB064486.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064486/BDB064486.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064486/BDB064486.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor alpha
Q07869
E3 ligase component 		BindingDB:BDBM50634650 EC50 >100000 nM Low DOI: 10.7270/Q2TM7GQ4
PMID: 38460271 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50634650 EC50 11130 nM Low DOI: 10.7270/Q2TM7GQ4
PMID: 38460271 		1