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BDBM50626183

E3L063693
Internal ID: BDB063693
Activity data available Local docking-ready structure
Dock with O43791
Structure
/e3_file/ligand_db/generated/BDB063693/BDB063693.sdf
Basic Properties
Compound ID
E3L063693
Internal ID
BDB063693
Molecular formula
C20H18BrClN2O6S
Molecular weight
529.796000
Exact mass
527.975747
XLogP
3.5198
TPSA
109.0800
HBA / HBD
6 / 2
Rotatable bonds
6
Heavy atoms / rings
31 / 4
Activity summary
IC50 unknown 20520.00000000 nM
1 activity record(s) imported
InChIKey
FOVDHPCBUNJJAF-RVKKMQEKSA-N
SMILES
CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)C(=O)N2[C@H]1C(=O)O
Aliases
BDBM50626183 (preferred) (2S,5R,6R)-6-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-carbonyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (source_name) BDBM50626183 (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:BDBM50626183 medium
; target=Speckle-type POZ protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626183 Open - 10.1021/acsmedchemlett.3c00515 PMID: 38352842
PubChem CID172452377 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C)S[C@@H]2[C@H](NC(=O)c3ccc(COc4ccc(Br)cc4Cl)o3)C(=O)N2[C@H]1C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063693/BDB063693.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063693/BDB063693.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063693/BDB063693.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063693/BDB063693.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063693/BDB063693.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Speckle-type POZ protein
O43791
E3 ligase component 		BindingDB:BDBM50626183 IC50 20520 nM Low DOI: 10.1021/acsmedchemlett.3c00515
PMID: 38352842 		1