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BDBM50626176

E3L063686
Internal ID: BDB063686
Activity data available Local docking-ready structure
Dock with O43791
Structure
/e3_file/ligand_db/generated/BDB063686/BDB063686.sdf
Basic Properties
Compound ID
E3L063686
Internal ID
BDB063686
Molecular formula
C21H18BrClN2O7S
Molecular weight
557.806000
Exact mass
555.970662
XLogP
3.2731
TPSA
118.3100
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
33 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
WPOPGSXQYDGZMI-OXQOHEQNSA-N
SMILES
COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)[C@H]2SC1
Aliases
BDBM50626176 (preferred) (6R,7R)-7-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-(methoxymethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (source_name) BDBM50626176 (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:BDBM50626176 medium
; target=Speckle-type POZ protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626176 Open - 10.1021/acsmedchemlett.3c00515 PMID: 38352842
PubChem CID172463625 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COCC1=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/BDB063686/BDB063686.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063686/BDB063686.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063686/BDB063686.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063686/BDB063686.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063686/BDB063686.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Speckle-type POZ protein
O43791
E3 ligase component 		BindingDB:BDBM50626176 IC50 >100000 nM Low DOI: 10.1021/acsmedchemlett.3c00515
PMID: 38352842 		1