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BDBM50322469

E3L052568
Internal ID: BDB052568
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052568/BDB052568.sdf
Basic Properties
Compound ID
E3L052568
Internal ID
BDB052568
Molecular formula
C28H28N4O4S
Molecular weight
516.623000
Exact mass
516.183126
XLogP
5.1985
TPSA
129.1200
HBA / HBD
8 / 1
Rotatable bonds
14
Heavy atoms / rings
37 / 3
Activity summary
EC50 unknown 7000.00000000 nM
1 activity record(s) imported
InChIKey
QAVXVNRRFIPLAF-UHFFFAOYSA-N
SMILES
CCCCC(Sc1nc(OCCc2ccc(C#N)cc2)cc(OCCc2ccc(C#N)cc2)n1)C(=O)O
Aliases
BDBM50322469 (preferred) 2-(4,6-Bis(4-cyanophenethoxy)pyrimidin-2-ylthio)hexanoic acid (source_name) BDBM50322469 (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:BDBM50322469 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322469 Open - 10.1021/jm1003073 PMID: 20503989
PubChem CID46837915 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(Sc1nc(OCCc2ccc(C#N)cc2)cc(OCCc2ccc(C#N)cc2)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052568/BDB052568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052568/BDB052568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052568/BDB052568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052568/BDB052568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052568/BDB052568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50322469 EC50 7000 nM Low DOI: 10.1021/jm1003073
PMID: 20503989 		1