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BDBM781697

E3L042083
Internal ID: BDB042083
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042083/BDB042083.sdf
Basic Properties
Compound ID
E3L042083
Internal ID
BDB042083
Molecular formula
C34H36N4O3
Molecular weight
548.687000
Exact mass
548.278741
XLogP
4.1350
TPSA
72.9600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
41 / 7
Activity summary
IC50 unknown 750.00000000 nM
1 activity record(s) imported
InChIKey
KMLXFVZHVACWCF-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(CN4CC5(CCN(C(c6ccccc6)c6ccccc6)CC5)C4)cccc3C2=O)C(=O)N1
Aliases
BDBM781697 (preferred) 3-(4-((7-Benzhydryl-2,7-diazaspiro[3.5]nonan-2-yl)methyl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM781697 (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:BDBM781697 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781697 Open - 10.7270/Q2HH6QVM
PubChem CID171829311 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(CN4CC5(CCN(C(c6ccccc6)c6ccccc6)CC5)C4)cccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042083/BDB042083.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042083/BDB042083.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042083/BDB042083.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042083/BDB042083.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042083/BDB042083.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781697 IC50 750 nM Moderate DOI: 10.7270/Q2HH6QVM 1