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BDBM767017

E3L040832
Internal ID: BDB040832
Activity data available Local docking-ready structure
Dock with Q96SW2
Structure
/e3_file/ligand_db/generated/BDB040832/BDB040832.sdf
Basic Properties
Compound ID
E3L040832
Internal ID
BDB040832
Molecular formula
C31H36FN3O3S
Molecular weight
549.712000
Exact mass
549.246141
XLogP
5.1834
TPSA
78.5100
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
39 / 6
Activity summary
IC50 < 600.00000000 nM
1 activity record(s) imported
InChIKey
ACWBKLJXCODPBH-HJYHPAORSA-N
SMILES
CC1(C)[C@@H]2CC[C@@]1(C)[C@@H](NCc1ccc(CSc3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)cc1)C2
Aliases
BDBM767017 (preferred) 3-(6-fluoro-1-oxo-4-((4-((((1R,2S,4R)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-yl)amino)methyl)benzyl)thio)isoindolin-2-yl)piperidine-2,6-dione (source_name) BDBM767017 (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:BDBM767017 medium
; target=Protein cereblon
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM767017 Open - 10.7270/Q23201MQ
PubChem CID171064756 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](NCc1ccc(CSc3cc(F)cc4c3CN(C3CCC(=O)NC3=O)C4=O)cc1)C2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB040832/BDB040832.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB040832/BDB040832.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB040832/BDB040832.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB040832/BDB040832.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB040832/BDB040832.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Protein cereblon
Q96SW2
E3 ligase component 		BindingDB:BDBM767017 IC50 <600 nM Uncertain DOI: 10.7270/Q23201MQ 1