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BDBM50322472

E3L052571
Internal ID: BDB052571
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052571/BDB052571.sdf
Basic Properties
Compound ID
E3L052571
Internal ID
BDB052571
Molecular formula
C20H34N2O4S
Molecular weight
398.569000
Exact mass
398.223929
XLogP
5.0619
TPSA
81.5400
HBA / HBD
6 / 1
Rotatable bonds
14
Heavy atoms / rings
27 / 1
Activity summary
EC50 unknown 11000.00000000 nM
1 activity record(s) imported
InChIKey
NXNTUEAGQHEFGJ-UHFFFAOYSA-N
SMILES
CCCCC(Sc1nc(OCCC(C)C)cc(OCCC(C)C)n1)C(=O)O
Aliases
BDBM50322472 (preferred) 2-(4,6-Bis(isopentyloxy)pyrimidin-2-ylthio)hexanoic acid (source_name) BDBM50322472 (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:BDBM50322472 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322472 Open - 10.1021/jm1003073 PMID: 20503989
PubChem CID46838058 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(Sc1nc(OCCC(C)C)cc(OCCC(C)C)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052571/BDB052571.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052571/BDB052571.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052571/BDB052571.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052571/BDB052571.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052571/BDB052571.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50322472 EC50 11000 nM Low DOI: 10.1021/jm1003073
PMID: 20503989 		1