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BDBM767034

E3L040849
Internal ID: BDB040849
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040849/BDB040849.sdf
Basic Properties
Compound ID
E3L040849
Internal ID
BDB040849
Molecular formula
C31H34FN3O3S
Molecular weight
547.696000
Exact mass
547.230491
XLogP
4.9374
TPSA
78.5100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 8
Activity summary
IC50 < 600.00000000 nM
1 activity record(s) imported
InChIKey
STEUXVAQXNBEHB-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(SCc4ccc(CNC56CC7CC(CC(C7)C5)C6)cc4)cc(F)cc3C2=O)C(=O)N1
Aliases
BDBM767034 (preferred) 3-(4-((4-(((Adamantan-1-yl)amino)methyl)benzyl)thio)-6-fluoro-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM767034 (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:BDBM767034 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM767034 Open - 10.7270/Q23201MQ
PubChem CID171064802 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(SCc4ccc(CNC56CC7CC(CC(C7)C5)C6)cc4)cc(F)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040849/BDB040849.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040849/BDB040849.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040849/BDB040849.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040849/BDB040849.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040849/BDB040849.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM767034 IC50 <600 nM Uncertain DOI: 10.7270/Q23201MQ 1