< Back to small molecule database

BDBM50626180

E3L063690
Internal ID: BDB063690
Activity data available Local docking-ready structure
Dock with O43791
Structure
/e3_file/ligand_db/generated/BDB063690/BDB063690.sdf
Basic Properties
Compound ID
E3L063690
Internal ID
BDB063690
Molecular formula
C23H18BrClN4O6S3
Molecular weight
657.977000
Exact mass
655.926037
XLogP
4.5789
TPSA
134.8600
HBA / HBD
10 / 2
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 32340.00000000 nM
1 activity record(s) imported
InChIKey
YHGANNMAJUUPJI-DYESRHJHSA-N
SMILES
Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(Br)cc5Cl)o4)[C@H]3SC2)s1
Aliases
BDBM50626180 (preferred) BDBM50626180 (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:BDBM50626180 medium
; target=Speckle-type POZ protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50626180 Open - 10.1021/acsmedchemlett.3c00515 PMID: 38352842
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)c4ccc(COc5ccc(Br)cc5Cl)o4)[C@H]3SC2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB063690/BDB063690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB063690/BDB063690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB063690/BDB063690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB063690/BDB063690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB063690/BDB063690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Speckle-type POZ protein
O43791
E3 ligase component 		BindingDB:BDBM50626180 IC50 32340 nM Low DOI: 10.1021/acsmedchemlett.3c00515
PMID: 38352842 		1