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BDBM581782

E3L028813
Internal ID: BDB028813
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028813/BDB028813.sdf
Basic Properties
Compound ID
E3L028813
Internal ID
BDB028813
Molecular formula
C9H12N4O2
Molecular weight
208.221000
Exact mass
208.096026
XLogP
-0.1380
TPSA
67.2300
HBA / HBD
3 / 1
Rotatable bonds
2
Heavy atoms / rings
15 / 2
Activity summary
IC50 unknown 55000.00000000 nM
1 activity record(s) imported
InChIKey
QOKGIHBMERGTSQ-UHFFFAOYSA-N
SMILES
Cn1ccc(CN2CCC(=O)NC2=O)n1
Aliases
BDBM581782 (preferred) 1-[(1-Methylpyrazol-3-yl)methyl]-1,3-diazinane-2,4-dione (source_name) BDBM581782 (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:BDBM581782 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581782 Open - 10.7270/Q24B3549
PubChem CID142623349 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1ccc(CN2CCC(=O)NC2=O)n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028813/BDB028813.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028813/BDB028813.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028813/BDB028813.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028813/BDB028813.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028813/BDB028813.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581782 IC50 55000 nM Low DOI: 10.7270/Q24B3549 1