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BDBM224012

E3L010474
Internal ID: BDB010474
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB010474/BDB010474.sdf
Basic Properties
Compound ID
E3L010474
Internal ID
BDB010474
Molecular formula
C15H13N3OS2
Molecular weight
315.423000
Exact mass
315.050004
XLogP
2.9525
TPSA
54.8800
HBA / HBD
5 / 2
Rotatable bonds
4
Heavy atoms / rings
21 / 3
Activity summary
IC50 unknown 4500.00000000 nM
1 activity record(s) imported
InChIKey
MYNGHZGMRXNEEH-UHFFFAOYSA-N
SMILES
O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1
Aliases
BDBM224012 (preferred) 8-Mercapto-N-(2-(thiazol-2-yl)ethyl)quinoline-3-carboxamide (source_name) BDBM224012 (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:BDBM224012 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM224012 Open - 10.1038/nchembio.2326 PMID: 28244987
PubChem CID124081114 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCc1nccs1)c1cnc2c(S)cccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010474/BDB010474.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010474/BDB010474.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010474/BDB010474.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010474/BDB010474.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010474/BDB010474.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM224012 IC50 4500 nM Low DOI: 10.1038/nchembio.2326
PMID: 28244987 		1