< Back to small molecule database

BDBM581826

E3L028848
Internal ID: BDB028848
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028848/BDB028848.sdf
Basic Properties
Compound ID
E3L028848
Internal ID
BDB028848
Molecular formula
C14H15N3O3
Molecular weight
273.292000
Exact mass
273.111341
XLogP
0.6416
TPSA
69.7200
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
XSPVHBXDVCKLDS-UHFFFAOYSA-N
SMILES
CN1Cc2ccccc2C(N2CCC(=O)NC2=O)C1=O
Aliases
BDBM581826 (preferred) 1-(2-Methyl-3-oxo-1,4-dihydroisoquinolin-4-yl)-1,3-diazinane-2,4-dione (source_name) BDBM581826 (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:BDBM581826 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581826 Open - 10.7270/Q24B3549
PubChem CID142623290 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN1Cc2ccccc2C(N2CCC(=O)NC2=O)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB028848/BDB028848.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028848/BDB028848.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028848/BDB028848.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028848/BDB028848.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028848/BDB028848.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581826 IC50 >100000 nM Low DOI: 10.7270/Q24B3549 1