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BDBM50264500

E3L050325
Internal ID: BDB050325
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB050325/BDB050325.sdf
Basic Properties
Compound ID
E3L050325
Internal ID
BDB050325
Molecular formula
C30H24N6O2S4
Molecular weight
628.830000
Exact mass
628.084358
XLogP
6.4404
TPSA
109.7600
HBA / HBD
10 / 2
Rotatable bonds
11
Heavy atoms / rings
42 / 6
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
ZZWWQLNFHHEYRR-UHFFFAOYSA-N
SMILES
O=C(NCCc1nccs1)c1ccc2c(SSc3cccc4nc(C(=O)NCCc5nccs5)ccc34)cccc2n1
Aliases
BDBM50264500 (preferred) N-[2-(1,3-thiazol-2-yl)ethyl]-5-[[2-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]quinolin-5-yl]disulfanyl]quinoline-2-carboxamide (source_name) BDBM50264500 (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:BDBM50264500 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264500 Open - 10.1021/acs.jmedchem.6b01379 PMID: 28191850
PubChem CID137656599 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCc1nccs1)c1ccc2c(SSc3cccc4nc(C(=O)NCCc5nccs5)ccc34)cccc2n1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050325/BDB050325.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050325/BDB050325.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050325/BDB050325.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050325/BDB050325.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050325/BDB050325.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM50264500 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.6b01379
PMID: 28191850 		1