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BDBM222683

E3L010263
Internal ID: BDB010263
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB010263/BDB010263.sdf
Basic Properties
Compound ID
E3L010263
Internal ID
BDB010263
Molecular formula
C29H28N6O3
Molecular weight
508.582000
Exact mass
508.222289
XLogP
4.5830
TPSA
119.5600
HBA / HBD
7 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
EC50 unknown 3610.00000000 nM
1 activity record(s) imported
InChIKey
DGRIQFDSKDSZEU-UHFFFAOYSA-N
SMILES
CCCCc1nc(C)n(-c2cc(C)ccn2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)nc1
Aliases
BDBM222683 (preferred) 3-[2-[5-[[4-butyl-2-methyl-1-(4-methyl-2-pyridinyl)-6-oxopyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM222683 (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:BDBM222683 medium
; target=Regulatory protein GAL4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222683 Open - 10.7270/Q27M06SS
PubChem CID136059232 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCc1nc(C)n(-c2cc(C)ccn2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010263/BDB010263.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010263/BDB010263.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010263/BDB010263.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010263/BDB010263.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010263/BDB010263.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Regulatory protein GAL4
P37231
E3 ligase component 		BindingDB:BDBM222683 EC50 3610 nM Low DOI: 10.7270/Q27M06SS 1