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BDBM50508117

E3L058320
Internal ID: BDB058320
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB058320/BDB058320.sdf
Basic Properties
Compound ID
E3L058320
Internal ID
BDB058320
Molecular formula
C30H30N4O5
Molecular weight
526.593000
Exact mass
526.221620
XLogP
4.0619
TPSA
120.0800
HBA / HBD
7 / 1
Rotatable bonds
10
Heavy atoms / rings
39 / 4
Activity summary
EC50 unknown 2530.00000000 nM
1 activity record(s) imported
InChIKey
CBIHCXRPTVTWRK-UHFFFAOYSA-N
SMILES
CC#CCOC(=O)Cc1c(C)nc(CCCC)n(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c1=O
Aliases
BDBM50508117 (preferred) but-2-ynyl 2-[2-butyl-4-methyl-6-oxo-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]pyrimidin-5-yl]acetate (source_name) BDBM50508117 (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:BDBM50508117 medium
; target=Peroxisome proliferator-activated receptor gamma
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50508117 Open - 10.1016/j.bmcl.2018.12.043 PMID: 30594432
PubChem CID155530219 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC#CCOC(=O)Cc1c(C)nc(CCCC)n(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058320/BDB058320.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058320/BDB058320.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058320/BDB058320.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058320/BDB058320.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058320/BDB058320.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Peroxisome proliferator-activated receptor gamma
P37231
E3 ligase component 		BindingDB:BDBM50508117 EC50 2530 nM Low DOI: 10.1016/j.bmcl.2018.12.043
PMID: 30594432 		1