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BDBM50322460

E3L052559
Internal ID: BDB052559
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052559/BDB052559.sdf
Basic Properties
Compound ID
E3L052559
Internal ID
BDB052559
Molecular formula
C26H42N2O4S
Molecular weight
478.699000
Exact mass
478.286529
XLogP
6.9105
TPSA
81.5400
HBA / HBD
6 / 1
Rotatable bonds
14
Heavy atoms / rings
33 / 3
Activity summary
EC50 unknown 6600.00000000 nM
3 activity record(s) imported
InChIKey
JIQMZCWTMHNZTD-UHFFFAOYSA-N
SMILES
CCCCC(Sc1nc(OCCC2CCCCC2)cc(OCCC2CCCCC2)n1)C(=O)O
Aliases
BDBM50322460 (preferred) 2-(4,6-Bis(2-cyclohexylethoxy)pyrimidin-2-ylthio)hexanoic acid (source_name) BDBM50322460 (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:BDBM50322460 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322460 Open - 10.1016/j.bmcl.2014.12.073; 10.1021/jm1003073; 10.1016/j.bmc.2011.08.003 PMID: 25575659; 20503989; 21873070
PubChem CID46837918 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCC(Sc1nc(OCCC2CCCCC2)cc(OCCC2CCCCC2)n1)C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052559/BDB052559.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052559/BDB052559.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052559/BDB052559.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052559/BDB052559.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052559/BDB052559.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50322460 EC50 6600 nM Low DOI: 10.1021/jm1003073
PMID: 20503989 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50322460 EC50 6600 nM Low DOI: 10.1016/j.bmcl.2014.12.073
PMID: 25575659 		1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50322460 EC50 6600 nM Low DOI: 10.1016/j.bmc.2011.08.003
PMID: 21873070 		1