< Back to small molecule database

BDBM50322679

E3L052577
Internal ID: BDB052577
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052577/BDB052577.sdf
Basic Properties
Compound ID
E3L052577
Internal ID
BDB052577
Molecular formula
C23H26N4O2S
Molecular weight
422.554000
Exact mass
422.177647
XLogP
5.2912
TPSA
87.1400
HBA / HBD
6 / 3
Rotatable bonds
11
Heavy atoms / rings
30 / 3
Activity summary
EC50 unknown 470.00000000 nM
1 activity record(s) imported
InChIKey
UCZCXHRURVAXFV-UHFFFAOYSA-N
SMILES
CCCCNc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
Aliases
BDBM50322679 (preferred) 4-(Benzylamino)-6-(benzylthio)-2-(butylamino)pyrimidine-5-carboxylic Acid (source_name) BDBM50322679 (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:BDBM50322679 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322679 Open - 10.1021/jm100443s PMID: 20527969
PubChem CID46854599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCNc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052577/BDB052577.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052577/BDB052577.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052577/BDB052577.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052577/BDB052577.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052577/BDB052577.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50322679 EC50 470 nM Moderate DOI: 10.1021/jm100443s
PMID: 20527969 		1