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BDBM581824

E3L028846
Internal ID: BDB028846
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028846/BDB028846.sdf
Basic Properties
Compound ID
E3L028846
Internal ID
BDB028846
Molecular formula
C10H11N3O3
Molecular weight
221.216000
Exact mass
221.080041
XLogP
-0.1684
TPSA
71.4100
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
16 / 2
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
PVLHPRSYUHGTIR-UHFFFAOYSA-N
SMILES
Cn1cccc(N2CCC(=O)NC2=O)c1=O
Aliases
BDBM581824 (preferred) 1-(1,2-Dihydro-1-methyl-2-oxo-3-pyridinyl)dihydro-2,4(1H,3H)-pyrimidinedione (source_name) BDBM581824 (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:BDBM581824 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581824 Open - 10.7270/Q24B3549
PubChem CID155261434 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1cccc(N2CCC(=O)NC2=O)c1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028846/BDB028846.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028846/BDB028846.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028846/BDB028846.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028846/BDB028846.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028846/BDB028846.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581824 IC50 >100000 nM Low DOI: 10.7270/Q24B3549 1