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BDBM767021

E3L040836
Internal ID: BDB040836
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040836/BDB040836.sdf
Basic Properties
Compound ID
E3L040836
Internal ID
BDB040836
Molecular formula
C27H36FN3O3S
Molecular weight
501.668000
Exact mass
501.246141
XLogP
4.5516
TPSA
78.5100
HBA / HBD
5 / 2
Rotatable bonds
11
Heavy atoms / rings
35 / 5
Activity summary
IC50 < 600.00000000 nM
1 activity record(s) imported
InChIKey
LWEAQKHWAAUROQ-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(SCCCCCCCNC4CC5(CCC5)C4)cc(F)cc3C2=O)C(=O)N1
Aliases
BDBM767021 (preferred) 3-(6-Fluoro-1-oxo-4-((7-(spiro[3.3]heptan-2-ylamino)heptyl)thio)isoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM767021 (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:BDBM767021 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM767021 Open - 10.7270/Q23201MQ
PubChem CID171064716 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(SCCCCCCCNC4CC5(CCC5)C4)cc(F)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040836/BDB040836.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040836/BDB040836.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040836/BDB040836.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040836/BDB040836.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040836/BDB040836.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM767021 IC50 <600 nM Uncertain DOI: 10.7270/Q23201MQ 1