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BDBM50264428

E3L050309
Internal ID: BDB050309
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB050309/BDB050309.sdf
Basic Properties
Compound ID
E3L050309
Internal ID
BDB050309
Molecular formula
C16H15N3OS2
Molecular weight
329.450000
Exact mass
329.065654
XLogP
3.3857
TPSA
54.8800
HBA / HBD
5 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
CXOUBSQVKSFXEB-UHFFFAOYSA-N
SMILES
CSc1cccc2cc(C(=O)NCCc3nccs3)cnc12
Aliases
BDBM50264428 (preferred) 8-methylsulfanyl-N-[2-(1,3-thiazol-2-yl)ethyl]quinoline-3-carboxamide (source_name) BDBM50264428 (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:BDBM50264428 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264428 Open - 10.1021/acs.jmedchem.6b01379 PMID: 28191850
PubChem CID126609831 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1cccc2cc(C(=O)NCCc3nccs3)cnc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050309/BDB050309.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050309/BDB050309.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050309/BDB050309.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050309/BDB050309.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050309/BDB050309.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM50264428 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.6b01379
PMID: 28191850 		1