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BDBM654021

E3L032800
Internal ID: BDB032800
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032800/BDB032800.sdf
Basic Properties
Compound ID
E3L032800
Internal ID
BDB032800
Molecular formula
C24H29N3O5
Molecular weight
439.512000
Exact mass
439.210721
XLogP
2.6426
TPSA
104.8100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
32 / 6
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
RMLTYJCNHPAVSD-UHFFFAOYSA-N
SMILES
CC(C)(C)C12CC(NC(=O)OCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)(C1)C2
Aliases
BDBM654021 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-(3-tert-butyl-1-bicyclo[1.1.1]pentanyl)carbamate (source_name) BDBM654021 (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:BDBM654021 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM654021 Open - 10.7270/Q2ZW1R6F
PubChem CID169322864 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)C12CC(NC(=O)OCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)(C1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032800/BDB032800.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032800/BDB032800.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032800/BDB032800.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032800/BDB032800.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032800/BDB032800.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM654021 IC50 800 nM Moderate DOI: 10.7270/Q2ZW1R6F 1