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BDBM50322471

E3L052570
Internal ID: BDB052570
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052570/BDB052570.sdf
Basic Properties
Compound ID
E3L052570
Internal ID
BDB052570
Molecular formula
C20H30N2O4S
Molecular weight
394.537000
Exact mass
394.192628
XLogP
4.5699
TPSA
81.5400
HBA / HBD
6 / 1
Rotatable bonds
14
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 4300.00000000 nM
1 activity record(s) imported
InChIKey
AUDRYVXFWHBEQO-UHFFFAOYSA-N
SMILES
CCCCC(Sc1nc(OCCC2CC2)cc(OCCC2CC2)n1)C(=O)O
Aliases
BDBM50322471 (preferred) 2-(4,6-Bis(2-cyclopropylethoxy)pyrimidin-2-ylthio)hexanoic acid (source_name) BDBM50322471 (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:BDBM50322471 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322471 Open - 10.1021/jm1003073 PMID: 20503989
PubChem CID46837920 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(Sc1nc(OCCC2CC2)cc(OCCC2CC2)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052570/BDB052570.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052570/BDB052570.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052570/BDB052570.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052570/BDB052570.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052570/BDB052570.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50322471 EC50 4300 nM Low DOI: 10.1021/jm1003073
PMID: 20503989 		1