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BDBM781679

E3L042065
Internal ID: BDB042065
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042065/BDB042065.sdf
Basic Properties
Compound ID
E3L042065
Internal ID
BDB042065
Molecular formula
C26H19N3O5
Molecular weight
453.454000
Exact mass
453.132471
XLogP
2.3970
TPSA
103.8600
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
34 / 6
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
KYGYGVADDVOEKY-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cc(CN4C(=O)c5cccc6cccc(c56)C4=O)ccc3C2=O)C(=O)N1
Aliases
BDBM781679 (preferred) 2-((2-(2,6-dioxopiperidin-3-yl)-1-oxoisoindolin-5-yl)methyl)-1H-benzo[de]isoquinoline-1,3(2H)-dione (source_name) BDBM781679 (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:BDBM781679 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781679 Open - 10.7270/Q2HH6QVM
PubChem CID171829244 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc(CN4C(=O)c5cccc6cccc(c56)C4=O)ccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042065/BDB042065.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042065/BDB042065.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042065/BDB042065.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042065/BDB042065.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042065/BDB042065.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781679 IC50 <500 nM Uncertain DOI: 10.7270/Q2HH6QVM 1