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BDBM50190420

E3L047934
Internal ID: BDB047934
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB047934/BDB047934.sdf
Basic Properties
Compound ID
E3L047934
Internal ID
BDB047934
Molecular formula
C25H34N2O6S3
Molecular weight
554.756000
Exact mass
554.157900
XLogP
4.4485
TPSA
116.7700
HBA / HBD
9 / 2
Rotatable bonds
15
Heavy atoms / rings
36 / 2
Activity summary
EC50 unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
RAFOKRJKIPNDGE-UHFFFAOYSA-N
SMILES
CC(=O)SCCC(CCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)SC(C)=O
Aliases
BDBM50190420 (preferred) S,S''-{8-[(2-{4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy}-ethyl)(methyl)amino]-8-oxooctane-1,3-diyl} Diethanethioate (source_name) BDBM50190420 (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:BDBM50190420 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50190420 Open - 10.1021/jm0510880 PMID: 16821769
PubChem CID91936155 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(=O)SCCC(CCCCC(=O)N(C)CCOc1ccc(Cc2sc(=O)[nH]c2O)cc1)SC(C)=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB047934/BDB047934.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB047934/BDB047934.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB047934/BDB047934.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB047934/BDB047934.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB047934/BDB047934.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50190420 EC50 39 nM High DOI: 10.1021/jm0510880
PMID: 16821769 		1