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BDBM50264449

E3L050310
Internal ID: BDB050310
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB050310/BDB050310.sdf
Basic Properties
Compound ID
E3L050310
Internal ID
BDB050310
Molecular formula
C15H13N3O2S
Molecular weight
299.355000
Exact mass
299.072848
XLogP
2.3694
TPSA
75.1100
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
VJCLLYAOFXZPKC-UHFFFAOYSA-N
SMILES
O=C(NCCc1nccs1)c1cnc2c(O)cccc2c1
Aliases
BDBM50264449 (preferred) 8-hydroxy-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide (source_name) BDBM50264449 (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:BDBM50264449 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264449 Open - 10.1021/acs.jmedchem.6b01379 PMID: 28191850
PubChem CID137644943 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCc1nccs1)c1cnc2c(O)cccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050310/BDB050310.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050310/BDB050310.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050310/BDB050310.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050310/BDB050310.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050310/BDB050310.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM50264449 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.6b01379
PMID: 28191850 		1