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BDBM50626184

E3L063694
Internal ID: BDB063694
Activity data available Local docking-ready structure
Dock with O43791
Structure
/e3_file/ligand_db/generated/BDB063694/BDB063694.sdf
Basic Properties
Compound ID
E3L063694
Internal ID
BDB063694
Molecular formula
C16H14BrClN2O7S
Molecular weight
493.719000
Exact mass
491.939362
XLogP
2.4064
TPSA
126.1500
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
28 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
WRVFIHYPDAJUGD-RTHLEPHNSA-N
SMILES
C[C@H]1[C@H](NC(=O)c2ccc(COc3ccc(Br)cc3Cl)o2)C(=O)N1S(=O)(=O)O
Aliases
BDBM50626184 (preferred) (2S,3S)-3-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-2-methyl-4-oxoazetidine-1-sulfonic acid (source_name) BDBM50626184 (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:BDBM50626184 medium
; target=Speckle-type POZ protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626184 Open - 10.1021/acsmedchemlett.3c00515 PMID: 38352842
PubChem CID172452462 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@H]1[C@H](NC(=O)c2ccc(COc3ccc(Br)cc3Cl)o2)C(=O)N1S(=O)(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063694/BDB063694.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063694/BDB063694.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063694/BDB063694.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063694/BDB063694.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063694/BDB063694.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Speckle-type POZ protein
O43791
E3 ligase component 		BindingDB:BDBM50626184 IC50 >100000 nM Low DOI: 10.1021/acsmedchemlett.3c00515
PMID: 38352842 		1