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BDBM50322678

E3L052576
Internal ID: BDB052576
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052576/BDB052576.sdf
Basic Properties
Compound ID
E3L052576
Internal ID
BDB052576
Molecular formula
C27H33N3O2S2
Molecular weight
495.714000
Exact mass
495.201419
XLogP
7.5318
TPSA
75.1100
HBA / HBD
6 / 2
Rotatable bonds
15
Heavy atoms / rings
34 / 3
Activity summary
EC50 unknown 950.00000000 nM
1 activity record(s) imported
InChIKey
UKBQVAKIOQFUCV-UHFFFAOYSA-N
SMILES
CCCCCCCCSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1
Aliases
BDBM50322678 (preferred) 4-(Benzylamino)-6-(benzylthio)-2-(octylthio)pyrimidine-5-carboxylic Acid (source_name) BDBM50322678 (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:BDBM50322678 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322678 Open - 10.1021/jm100443s PMID: 20527969
PubChem CID11504194 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCCCCSc1nc(NCc2ccccc2)c(C(=O)O)c(SCc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052576/BDB052576.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052576/BDB052576.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052576/BDB052576.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052576/BDB052576.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052576/BDB052576.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50322678 EC50 950 nM Moderate DOI: 10.1021/jm100443s
PMID: 20527969 		1