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BDBM50322675

E3L052573
Internal ID: BDB052573
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052573/BDB052573.sdf
Basic Properties
Compound ID
E3L052573
Internal ID
BDB052573
Molecular formula
C19H17N3O2S
Molecular weight
351.431000
Exact mass
351.104148
XLogP
4.0792
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
25 / 3
Activity summary
EC50 > 10000.00000000 nM
1 activity record(s) imported
InChIKey
UOQZGCFZUHJMFP-UHFFFAOYSA-N
SMILES
O=C(O)c1c(NCc2ccccc2)ncnc1SCc1ccccc1
Aliases
BDBM50322675 (preferred) 4-(Benzylamino)-6-(benzylthio)pyrimidine-5-carboxylic Acid (source_name) BDBM50322675 (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:BDBM50322675 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322675 Open - 10.1021/jm100443s PMID: 20527969
PubChem CID46854597 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(O)c1c(NCc2ccccc2)ncnc1SCc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052573/BDB052573.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052573/BDB052573.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052573/BDB052573.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052573/BDB052573.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052573/BDB052573.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50322675 EC50 >10000 nM Low DOI: 10.1021/jm100443s
PMID: 20527969 		1