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BDBM50626185

E3L063695
Internal ID: BDB063695
Activity data available Local docking-ready structure
Dock with O43791
Structure
/e3_file/ligand_db/generated/BDB063695/BDB063695.sdf
Basic Properties
Compound ID
E3L063695
Internal ID
BDB063695
Molecular formula
C21H16BrClN2O6S
Molecular weight
539.791000
Exact mass
537.960097
XLogP
3.8127
TPSA
109.0800
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
32 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ACTGYOIGXXQQEG-OXQOHEQNSA-N
SMILES
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Cl)cc4Br)o3)[C@H]2SC1
Aliases
BDBM50626185 (preferred) (6R,7R)-7-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (source_name) BDBM50626185 (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:BDBM50626185 medium
; target=Speckle-type POZ protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626185 Open - 10.1021/acsmedchemlett.3c00515 PMID: 38352842
PubChem CID172441077 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(COc4ccc(Cl)cc4Br)o3)[C@H]2SC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063695/BDB063695.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063695/BDB063695.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063695/BDB063695.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063695/BDB063695.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063695/BDB063695.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Speckle-type POZ protein
O43791
E3 ligase component 		BindingDB:BDBM50626185 IC50 >100000 nM Low DOI: 10.1021/acsmedchemlett.3c00515
PMID: 38352842 		1