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BDBM50615250

E3L063225
Internal ID: BDB063225
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB063225/BDB063225.sdf
Basic Properties
Compound ID
E3L063225
Internal ID
BDB063225
Molecular formula
C28H25NO7S
Molecular weight
519.575000
Exact mass
519.135173
XLogP
5.1038
TPSA
100.1600
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
37 / 4
Activity summary
EC50 unknown 284.00000000 nM
1 activity record(s) imported
InChIKey
IVAQJHSXBVHUQT-OYKKKHCWSA-N
SMILES
COC(=O)/C(=C\c1cc(OC)cc(OC)c1)c1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1
Aliases
BDBM50615250 (preferred) Z-3-(3,5-Dimethoxyphenyl)-2-{4-[4-(2,4-dioxothiazolidin-5-ylmethyl)-phenoxy]-phenyl}-acrylic acid methyl ester (source_name) BDBM50615250 (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:BDBM50615250 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50615250 Open - 10.7270/Q2BC43SK PMID: 28231521
PubChem CID15541468 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)/C(=C\c1cc(OC)cc(OC)c1)c1ccc(Oc2ccc(CC3SC(=O)NC3=O)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063225/BDB063225.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063225/BDB063225.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063225/BDB063225.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063225/BDB063225.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063225/BDB063225.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50615250 EC50 284 nM Moderate DOI: 10.7270/Q2BC43SK
PMID: 28231521 		1