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BDBM767025

E3L040840
Internal ID: BDB040840
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040840/BDB040840.sdf
Basic Properties
Compound ID
E3L040840
Internal ID
BDB040840
Molecular formula
C26H25F4N3O3S
Molecular weight
535.563000
Exact mass
535.155276
XLogP
4.2492
TPSA
69.7200
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
37 / 5
Activity summary
IC50 < 600.00000000 nM
1 activity record(s) imported
InChIKey
FENGHDGRJVQDJA-UHFFFAOYSA-N
SMILES
O=C1CCC(N2Cc3c(SCc4ccc(CN5CCC(F)(F)CC5)c(F)c4)cc(F)cc3C2=O)C(=O)N1
Aliases
BDBM767025 (preferred) 3-(4-((4-((4,4-Difluoropiperidin-1-yl)methyl)-3-fluorobenzyl)thio)-6-fluoro-1-oxoisoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM767025 (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:BDBM767025 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM767025 Open - 10.7270/Q23201MQ
PubChem CID171064724 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1CCC(N2Cc3c(SCc4ccc(CN5CCC(F)(F)CC5)c(F)c4)cc(F)cc3C2=O)C(=O)N1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040840/BDB040840.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040840/BDB040840.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040840/BDB040840.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040840/BDB040840.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040840/BDB040840.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM767025 IC50 <600 nM Uncertain DOI: 10.7270/Q23201MQ 1