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BDBM79440

E3L003518
Internal ID: BDB003518
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB003518/BDB003518.sdf
Basic Properties
Compound ID
E3L003518
Internal ID
BDB003518
Molecular formula
C21H19N5O4
Molecular weight
405.414000
Exact mass
405.143704
XLogP
2.3844
TPSA
104.9600
HBA / HBD
5 / 0
Rotatable bonds
6
Heavy atoms / rings
30 / 4
Activity summary
IC50 unknown 173.00000000 nM
2 activity record(s) imported
InChIKey
KLVRRSNTWASLPW-UHFFFAOYSA-N
SMILES
CCn1cnc2c1c(=O)n(Cc1cccc([N+](=O)[O-])c1)c(=O)n2Cc1ccccc1
Aliases
BDBM79440 (preferred) 3-Benzyl-7-ethyl-1-[(3-nitrophenyl)methyl]purine-2,6-dione (source_name) BDBM79440 (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:BDBM79440 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM79440 Open - 10.7270/Q2V40SP7; 10.7270/Q2KP80MW
PubChem CID3442864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCn1cnc2c1c(=O)n(Cc1cccc([N+](=O)[O-])c1)c(=O)n2Cc1ccccc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB003518/BDB003518.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB003518/BDB003518.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB003518/BDB003518.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB003518/BDB003518.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB003518/BDB003518.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM79440 IC50 600 nM Moderate DOI: 10.7270/Q2V40SP7 1
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM79440 IC50 173 nM Moderate DOI: 10.7270/Q2KP80MW 1