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BDBM761444

E3L040640
Internal ID: BDB040640
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040640/BDB040640.sdf
Basic Properties
Compound ID
E3L040640
Internal ID
BDB040640
Molecular formula
C19H19FN4O4
Molecular weight
386.383000
Exact mass
386.139033
XLogP
0.1675
TPSA
98.8200
HBA / HBD
6 / 2
Rotatable bonds
2
Heavy atoms / rings
28 / 5
Activity summary
IC50 unknown 9800.00000000 nM
1 activity record(s) imported
InChIKey
HACOPBOTTRURQH-UHFFFAOYSA-N
SMILES
O=C1CCC(N2C(=O)c3cc(F)c(N4C5CCC4CNC5)cc3C2=O)C(=O)N1
Aliases
BDBM761444 (preferred) 5-(3,8-Diazabicyclo[3.2.1]octan-8-yl)-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindoline-1,3-dione (source_name) BDBM761444 (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:BDBM761444 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM761444 Open - 10.7270/Q26978B1
PubChem CID168161957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2C(=O)c3cc(F)c(N4C5CCC4CNC5)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040640/BDB040640.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040640/BDB040640.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040640/BDB040640.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040640/BDB040640.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040640/BDB040640.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM761444 IC50 9800 nM Low DOI: 10.7270/Q26978B1 1