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BDBM50508105

E3L058308
Internal ID: BDB058308
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058308/BDB058308.sdf
Basic Properties
Compound ID
E3L058308
Internal ID
BDB058308
Molecular formula
C34H40N4O5
Molecular weight
584.717000
Exact mass
584.299870
XLogP
6.1863
TPSA
120.0800
HBA / HBD
7 / 1
Rotatable bonds
11
Heavy atoms / rings
43 / 5
Activity summary
EC50 unknown 730.00000000 nM
1 activity record(s) imported
InChIKey
BOPHDAOHEHIAES-UHFFFAOYSA-N
SMILES
CCCCc1nc(C(C)C)c(CC(=O)OC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1
Aliases
BDBM50508105 (preferred) cyclohexyl 2-[2-butyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]-4-propan-2-ylpyrimidin-5-yl]acetate (source_name) BDBM50508105 (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:BDBM50508105 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508105 Open - 10.1016/j.bmcl.2018.12.043 PMID: 30594432
PubChem CID155551777 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1nc(C(C)C)c(CC(=O)OC2CCCCC2)c(=O)n1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058308/BDB058308.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058308/BDB058308.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058308/BDB058308.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058308/BDB058308.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058308/BDB058308.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50508105 EC50 730 nM Moderate DOI: 10.1016/j.bmcl.2018.12.043
PMID: 30594432 		1