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BDBM781788

E3L042174
Internal ID: BDB042174
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042174/BDB042174.sdf
Basic Properties
Compound ID
E3L042174
Internal ID
BDB042174
Molecular formula
C33H34N4O3
Molecular weight
534.660000
Exact mass
534.263091
XLogP
3.8858
TPSA
72.9600
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
40 / 7
Activity summary
IC50 < 500.00000000 nM
1 activity record(s) imported
InChIKey
IBQXFIJWQUFNDE-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3cc(CN4CC5CCC(C4)N5C(c4ccccc4)c4ccccc4)ccc3C2=O)C(=O)N1
Aliases
BDBM781788 (preferred) 3-(5-((8-Benzhydryl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl)-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM781788 (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:BDBM781788 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781788 Open - 10.7270/Q2HH6QVM
PubChem CID171828956 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3cc(CN4CC5CCC(C4)N5C(c4ccccc4)c4ccccc4)ccc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042174/BDB042174.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042174/BDB042174.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042174/BDB042174.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042174/BDB042174.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042174/BDB042174.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781788 IC50 <500 nM Uncertain DOI: 10.7270/Q2HH6QVM 1