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BDBM781777

E3L042163
Internal ID: BDB042163
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB042163/BDB042163.sdf
Basic Properties
Compound ID
E3L042163
Internal ID
BDB042163
Molecular formula
C32H31FN4O3
Molecular weight
538.623000
Exact mass
538.238019
XLogP
3.6348
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
QGVWWQZLLFPJHW-OPMJYIBYSA-N
SMILES
O=C1CCC(N2Cc3c(ccc(CN4C[C@H]5C[C@@H]4CN5C(c4ccccc4)c4ccccc4)c3F)C2=O)C(=O)N1
Aliases
BDBM781777 (preferred) 3-(5-(((1R,4R)-5-benzhydryl-2,5-diazabicyclo[2.2.1]heptan-2-yl)methyl)-4-fluoro-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM781777 (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:BDBM781777 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM781777 Open - 10.7270/Q2HH6QVM
PubChem CID171829316 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(ccc(CN4C[C@H]5C[C@@H]4CN5C(c4ccccc4)c4ccccc4)c3F)C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB042163/BDB042163.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB042163/BDB042163.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB042163/BDB042163.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB042163/BDB042163.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB042163/BDB042163.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM781777 IC50 <500 nM Uncertain DOI: 10.7270/Q2HH6QVM 1