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BDBM222711

E3L010291
Internal ID: BDB010291
Activity data available Local docking-ready structure
Dock with P37231
Structure
/e3_file/ligand_db/generated/BDB010291/BDB010291.sdf
Basic Properties
Compound ID
E3L010291
Internal ID
BDB010291
Molecular formula
C32H33N7O4
Molecular weight
579.661000
Exact mass
579.259403
XLogP
5.0274
TPSA
141.6800
HBA / HBD
9 / 1
Rotatable bonds
12
Heavy atoms / rings
43 / 6
Activity summary
EC50 unknown 590.00000000 nM
1 activity record(s) imported
InChIKey
PNNKISQBGIITSO-UHFFFAOYSA-N
SMILES
CCCCCc1nc(C2CC2)n(-c2ncc(OCC)cn2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)nc1
Aliases
BDBM222711 (preferred) 3-[2-[5-[[2-cyclopropyl-1-(5-ethoxypyrimidin-2-yl)-6-oxo-4-pentylpyrimidin-5-yl]methyl]-2-pyridinyl]phenyl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM222711 (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:BDBM222711 medium
; target=Regulatory protein GAL4
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222711 Open - 10.7270/Q27M06SS
PubChem CID136173251 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCCCc1nc(C2CC2)n(-c2ncc(OCC)cn2)c(=O)c1Cc1ccc(-c2ccccc2-c2noc(=O)[nH]2)nc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010291/BDB010291.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010291/BDB010291.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010291/BDB010291.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010291/BDB010291.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010291/BDB010291.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Regulatory protein GAL4
P37231
E3 ligase component 		BindingDB:BDBM222711 EC50 590 nM Moderate DOI: 10.7270/Q27M06SS 1