< Back to small molecule database

BDBM50626203

E3L063713
Internal ID: BDB063713
Activity data available Local docking-ready structure
Dock with O43791
Structure
/e3_file/ligand_db/generated/BDB063713/BDB063713.sdf
Basic Properties
Compound ID
E3L063713
Internal ID
BDB063713
Molecular formula
C15H13BrN2O5S
Molecular weight
413.249000
Exact mass
411.972855
XLogP
1.7127
TPSA
99.8500
HBA / HBD
5 / 2
Rotatable bonds
5
Heavy atoms / rings
24 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ALJAXTNLMGPXQH-QMTHXVAHSA-N
SMILES
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)c3ccc(CBr)o3)[C@H]2SC1
Aliases
BDBM50626203 (preferred) (6R,7R)-7-[[5-(bromomethyl)furan-2-carbonyl]amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (source_name) BDBM50626203 (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:BDBM50626203 medium
; target=Speckle-type POZ protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626203 Open - 10.1021/acsmedchemlett.3c00515 PMID: 38352842
PubChem CID172459107 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(CBr)o3)[C@H]2SC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063713/BDB063713.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063713/BDB063713.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063713/BDB063713.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063713/BDB063713.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063713/BDB063713.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Speckle-type POZ protein
O43791
E3 ligase component 		BindingDB:BDBM50626203 IC50 >100000 nM Low DOI: 10.1021/acsmedchemlett.3c00515
PMID: 38352842 		1