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BDBM50322684

E3L052582
Internal ID: BDB052582
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052582/BDB052582.sdf
Basic Properties
Compound ID
E3L052582
Internal ID
BDB052582
Molecular formula
C21H21N3O2S2
Molecular weight
411.552000
Exact mass
411.107519
XLogP
4.8436
TPSA
75.1100
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
28 / 3
Activity summary
EC50 unknown 670.00000000 nM
1 activity record(s) imported
InChIKey
OVKYMGOJMAJVRA-UHFFFAOYSA-N
SMILES
CSc1nc(NCCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
Aliases
BDBM50322684 (preferred) 4-(Benzylthio)-2-(methylthio)-6-(2-phenethylamino)pyrimidine-5-carboxylic Acid (source_name) BDBM50322684 (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:BDBM50322684 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322684 Open - 10.1021/jm100443s PMID: 20527969
PubChem CID46854265 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1nc(NCCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052582/BDB052582.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052582/BDB052582.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052582/BDB052582.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052582/BDB052582.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052582/BDB052582.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50322684 EC50 670 nM Moderate DOI: 10.1021/jm100443s
PMID: 20527969 		1