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BDBM767015

E3L040830
Internal ID: BDB040830
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040830/BDB040830.sdf
Basic Properties
Compound ID
E3L040830
Internal ID
BDB040830
Molecular formula
C30H42FN3O3S
Molecular weight
543.749000
Exact mass
543.293091
XLogP
5.4337
TPSA
78.5100
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
38 / 5
Activity summary
IC50 < 600.00000000 nM
1 activity record(s) imported
InChIKey
VBLVITILMKOXIU-PCCFYNKWSA-N
SMILES
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NCCCCCCCSc1cc(F)cc3c1CN(C1CCC(=O)NC1=O)C3=O)C2
Aliases
BDBM767015 (preferred) 3-(6-fluoro-1-oxo-4-((7-(((1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)amino)heptyl)thio)isoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM767015 (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:BDBM767015 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM767015 Open - 10.7270/Q23201MQ
PubChem CID171064771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NCCCCCCCSc1cc(F)cc3c1CN(C1CCC(=O)NC1=O)C3=O)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040830/BDB040830.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040830/BDB040830.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040830/BDB040830.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040830/BDB040830.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040830/BDB040830.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM767015 IC50 <600 nM Uncertain DOI: 10.7270/Q23201MQ 1