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BDBM50626179

E3L063689
Internal ID: BDB063689
Activity data available Local docking-ready structure
Dock with O43791
Structure
/e3_file/ligand_db/generated/BDB063689/BDB063689.sdf
Basic Properties
Compound ID
E3L063689
Internal ID
BDB063689
Molecular formula
C22H18BrClN6O6S2
Molecular weight
641.913000
Exact mass
639.960114
XLogP
2.9425
TPSA
152.6800
HBA / HBD
10 / 2
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 34600.00000000 nM
1 activity record(s) imported
InChIKey
WGCBFDVDVIEILB-OXQOHEQNSA-N
SMILES
Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)[C@H]2SC1
Aliases
BDBM50626179 (preferred) BDBM50626179 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O43791 SPOP
Speckle-type POZ protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50626179 medium
; target=Speckle-type POZ protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626179 Open - 10.1021/acsmedchemlett.3c00515 PMID: 38352842
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)[C@H]2SC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063689/BDB063689.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063689/BDB063689.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063689/BDB063689.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063689/BDB063689.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063689/BDB063689.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Speckle-type POZ protein
O43791
E3 ligase component 		BindingDB:BDBM50626179 IC50 34600 nM Low DOI: 10.1021/acsmedchemlett.3c00515
PMID: 38352842 		1