< Back to small molecule database

BDBM50535740

E3L059775
Internal ID: BDB059775
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059775/BDB059775.sdf
Basic Properties
Compound ID
E3L059775
Internal ID
BDB059775
Molecular formula
C33H38N6O4
Molecular weight
582.705000
Exact mass
582.295454
XLogP
6.0392
TPSA
132.7000
HBA / HBD
8 / 1
Rotatable bonds
10
Heavy atoms / rings
43 / 5
Activity summary
EC50 unknown 590.00000000 nM
1 activity record(s) imported
InChIKey
OFKCDDLAZLTQMV-UHFFFAOYSA-N
SMILES
CCCCc1nc(C(C)C)c(Cc2nc(C(C)(C)C)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Aliases
BDBM50535740 (preferred) 3-[2-[4-[[2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-4-propan-2-ylpyrimidin-1-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM50535740 (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:BDBM50535740 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535740 Open - 10.1016/j.bmcl.2019.06.027 PMID: 31253533
PubChem CID153392659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1nc(C(C)C)c(Cc2nc(C(C)(C)C)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB059775/BDB059775.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059775/BDB059775.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059775/BDB059775.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059775/BDB059775.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059775/BDB059775.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50535740 EC50 590 nM Moderate DOI: 10.1016/j.bmcl.2019.06.027
PMID: 31253533 		1