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BDBM653960

E3L032739
Internal ID: BDB032739
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB032739/BDB032739.sdf
Basic Properties
Compound ID
E3L032739
Internal ID
BDB032739
Molecular formula
C25H25N3O5
Molecular weight
447.491000
Exact mass
447.179421
XLogP
3.2478
TPSA
104.8100
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 800.00000000 nM
1 activity record(s) imported
InChIKey
NDVPWFDTWUXOBZ-UHFFFAOYSA-N
SMILES
CC1(c2ccc(NC(=O)OCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)cc2)CC1
Aliases
BDBM653960 (preferred) [2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl N-[4-(1-methylcyclopropyl)phenyl]carbamate (source_name) BDBM653960 (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:BDBM653960 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM653960 Open - 10.7270/Q2ZW1R6F
PubChem CID164584036 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(c2ccc(NC(=O)OCc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4)cc2)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB032739/BDB032739.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB032739/BDB032739.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB032739/BDB032739.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB032739/BDB032739.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB032739/BDB032739.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM653960 IC50 800 nM Moderate DOI: 10.7270/Q2ZW1R6F 1