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Stambp-IN-1

E3L058622
Internal ID: BDB058622
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB058622/BDB058622.sdf
Basic Properties
Compound ID
E3L058622
Internal ID
BDB058622
Molecular formula
C27H28N4O4S
Molecular weight
504.612000
Exact mass
504.183126
XLogP
3.4773
TPSA
89.6000
HBA / HBD
7 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 330.00000000 nM
1 activity record(s) imported
InChIKey
HBAWGWWMULJGHR-UHFFFAOYSA-N
SMILES
O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1)NCc1ccco1
Aliases
BDBM50514117 (preferred) Stambp-IN-1 (source_name) BDBM50514117 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O95630 STAMBP;AMSH
STAM-binding protein		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50514117 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50514117 Open - 10.1021/acs.jmedchem.9b01138 PMID: 31682427
PubChem CID3293286 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(CSc1nc2ccc(N3CCOCC3)cc2c(=O)n1CCc1ccccc1)NCc1ccco1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058622/BDB058622.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058622/BDB058622.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058622/BDB058622.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058622/BDB058622.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058622/BDB058622.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM50514117 IC50 330 nM Moderate DOI: 10.1021/acs.jmedchem.9b01138
PMID: 31682427 		1