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BDBM61571

E3L003238
Internal ID: BDB003238
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003238/BDB003238.sdf
Basic Properties
Compound ID
E3L003238
Internal ID
BDB003238
Molecular formula
C24H21N3O4S2
Molecular weight
479.583000
Exact mass
479.097348
XLogP
4.5322
TPSA
84.6600
HBA / HBD
6 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 152.00000000 nM
2 activity record(s) imported
InChIKey
CNMBEYAZXFHTTF-DEDYPNTBSA-N
SMILES
COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c1
Aliases
BDBM61571 (preferred) 3-(5-{[3-(4-methoxy-2-methylphenyl)-1-phenyl-1H-pyrazol-4-yl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)propanoic acid (source_name) BDBM61571 (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:BDBM61571 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM61571 Open - 10.7270/Q2V40SP7; 10.7270/Q2KP80MW
PubChem CID1328217 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCC(=O)O)C2=O)c(C)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003238/BDB003238.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003238/BDB003238.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003238/BDB003238.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003238/BDB003238.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003238/BDB003238.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM61571 IC50 152 nM Moderate DOI: 10.7270/Q2KP80MW 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM61571 IC50 194 nM Moderate DOI: 10.7270/Q2V40SP7 1