< Back to small molecule database

BDBM50315665

E3L052233
Internal ID: BDB052233
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052233/BDB052233.sdf
Basic Properties
Compound ID
E3L052233
Internal ID
BDB052233
Molecular formula
C24H20ClN3O2S
Molecular weight
449.963000
Exact mass
449.096476
XLogP
5.8558
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
31 / 4
Activity summary
EC50 unknown 10800.00000000 nM
1 activity record(s) imported
InChIKey
AUPGPPSJMBDRTO-UHFFFAOYSA-N
SMILES
O=C(O)C(Sc1nc(Cl)cc(NCCc2ccccc2)n1)c1cccc2ccccc12
Aliases
BDBM50315665 (preferred) 2-(4-Chloro-6-(phenethylamino)pyrimidin-2-ylthio)-2-(naphthalen-1-yl)acetic acid (source_name) BDBM50315665 (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:BDBM50315665 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50315665 Open - 10.1016/j.bmcl.2010.03.008 PMID: 20307981
PubChem CID46885589 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)C(Sc1nc(Cl)cc(NCCc2ccccc2)n1)c1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052233/BDB052233.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052233/BDB052233.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052233/BDB052233.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052233/BDB052233.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052233/BDB052233.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50315665 EC50 10800 nM Low DOI: 10.1016/j.bmcl.2010.03.008
PMID: 20307981 		1