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5-Methyl-1-(3-pyridinyl)-2,4(1H,3H)-pyrimidinedione

E3L041974
Internal ID: BDB041974
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB041974/BDB041974.sdf
Basic Properties
Compound ID
E3L041974
Internal ID
BDB041974
Molecular formula
C10H9N3O2
Molecular weight
203.201000
Exact mass
203.069477
XLogP
0.2292
TPSA
67.7500
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
15 / 2
Activity summary
Kd > 100000.00000000 nM
1 activity record(s) imported
InChIKey
UBGXACDTODJFHN-UHFFFAOYSA-N
SMILES
Cc1cn(-c2cccnc2)c(=O)[nH]c1=O
Aliases
BDBM777385 (preferred) 5-Methyl-1-(3-pyridinyl)-2,4(1H,3H)-pyrimidinedione (source_name) BDBM777385 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q96SW2 CRBN;AD-006
Protein cereblon		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM777385 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM777385 Open - 10.7270/Q2TX3M4R
PubChem CID22375981 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cn(-c2cccnc2)c(=O)[nH]c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB041974/BDB041974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB041974/BDB041974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB041974/BDB041974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB041974/BDB041974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB041974/BDB041974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM777385 Kd >100000 nM Low DOI: 10.7270/Q2TX3M4R 1