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BDBM581827

E3L028849
Internal ID: BDB028849
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB028849/BDB028849.sdf
Basic Properties
Compound ID
E3L028849
Internal ID
BDB028849
Molecular formula
C14H13N3O3
Molecular weight
271.276000
Exact mass
271.095691
XLogP
0.9848
TPSA
71.4100
HBA / HBD
3 / 1
Rotatable bonds
1
Heavy atoms / rings
20 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
NDYRBPSULNLIQJ-UHFFFAOYSA-N
SMILES
Cn1cc2ccccc2c(N2CCC(=O)NC2=O)c1=O
Aliases
BDBM581827 (preferred) 1-(2,3-Dihydro-2-methyl-3-oxo-4-isoquinolinyl)dihydro-2,4(1H,3H)-pyrimidinedione (source_name) BDBM581827 (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:BDBM581827 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM581827 Open - 10.7270/Q24B3549
PubChem CID142623348 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/BDB028849/BDB028849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB028849/BDB028849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB028849/BDB028849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB028849/BDB028849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB028849/BDB028849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM581827 IC50 >100000 nM Low DOI: 10.7270/Q24B3549 1