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BDBM50322687

E3L052585
Internal ID: BDB052585
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB052585/BDB052585.sdf
Basic Properties
Compound ID
E3L052585
Internal ID
BDB052585
Molecular formula
C20H19ClN4OS
Molecular weight
398.919000
Exact mass
398.096810
XLogP
4.3940
TPSA
66.9100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
27 / 3
Activity summary
EC50 unknown 5000.00000000 nM
1 activity record(s) imported
InChIKey
LSKRIICJSMZULU-UHFFFAOYSA-N
SMILES
CSc1nc(Cl)c(C(=O)NCc2ccccc2)c(NCc2ccccc2)n1
Aliases
BDBM50322687 (preferred) N-benzyl-4-(benzylamino)-6-chloro-2-(methylthio)pyrimidine-5-carboxamide (source_name) BDBM50322687 (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:BDBM50322687 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50322687 Open - 10.1021/jm100443s PMID: 20527969
PubChem CID15979459 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1nc(Cl)c(C(=O)NCc2ccccc2)c(NCc2ccccc2)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB052585/BDB052585.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB052585/BDB052585.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB052585/BDB052585.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB052585/BDB052585.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB052585/BDB052585.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50322687 EC50 5000 nM Low DOI: 10.1021/jm100443s
PMID: 20527969 		1