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BDBM50535737

E3L059772
Internal ID: BDB059772
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB059772/BDB059772.sdf
Basic Properties
Compound ID
E3L059772
Internal ID
BDB059772
Molecular formula
C31H34N6O4
Molecular weight
554.651000
Exact mass
554.264154
XLogP
5.2242
TPSA
132.7000
HBA / HBD
8 / 1
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
EC50 unknown 280.00000000 nM
1 activity record(s) imported
InChIKey
NFWXOLWPQYHMBW-UHFFFAOYSA-N
SMILES
CCCCc1nc(C)c(Cc2nc(C(C)(C)C)no2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Aliases
BDBM50535737 (preferred) 2-butyl-5-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl]-6-methyl-3-{[2'-(5-oxo-4,5-dihydro-1,2,4-oxadiazol-3-yl)[1,1'-biphenyl]-4-yl]methyl}pyrimidin-4(3H)-one (source_name) BDBM50535737 (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:BDBM50535737 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50535737 Open - 10.1016/j.bmcl.2019.06.027 PMID: 31253533
PubChem CID138911343 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1nc(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/BDB059772/BDB059772.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB059772/BDB059772.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB059772/BDB059772.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB059772/BDB059772.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB059772/BDB059772.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50535737 EC50 280 nM Moderate DOI: 10.1016/j.bmcl.2019.06.027
PMID: 31253533 		1