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Spop-IN-2

E3L063711
Internal ID: BDB063711
Activity data available Local docking-ready structure
Dock with O43791
Structure
/e3_file/ligand_db/generated/BDB063711/BDB063711.sdf
Basic Properties
Compound ID
E3L063711
Internal ID
BDB063711
Molecular formula
C15H13ClN2O5S
Molecular weight
368.798000
Exact mass
368.023370
XLogP
1.5566
TPSA
99.8500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 unknown 580.00000000 nM
2 activity record(s) imported
InChIKey
LXMSBYPRLHUMJB-QMTHXVAHSA-N
SMILES
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(CCl)o3)[C@H]2SC1
Aliases
BDBM50626201 (preferred) Spop-IN-2 (source_name) BDBM50626201 (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:BDBM50626201 medium
; target=Speckle-type POZ protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626201 Open - 10.1021/acsmedchemlett.3c00515 PMID: 38352842
PubChem CID170836149 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(CCl)o3)[C@H]2SC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063711/BDB063711.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063711/BDB063711.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063711/BDB063711.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063711/BDB063711.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063711/BDB063711.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Speckle-type POZ protein
O43791
E3 ligase component 		BindingDB:BDBM50626201 IC50 580 nM Moderate DOI: 10.1021/acsmedchemlett.3c00515
PMID: 38352842 		1
Speckle-type POZ protein
O43791
E3 ligase component 		BindingDB:BDBM50626201 Kd 1540 nM Low DOI: 10.1021/acsmedchemlett.3c00515
PMID: 38352842 		1