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BDBM50264427

E3L050308
Internal ID: BDB050308
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB050308/BDB050308.sdf
Basic Properties
Compound ID
E3L050308
Internal ID
BDB050308
Molecular formula
C28H22N8O2S4
Molecular weight
630.806000
Exact mass
630.074856
XLogP
5.2304
TPSA
135.5400
HBA / HBD
12 / 2
Rotatable bonds
11
Heavy atoms / rings
42 / 6
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
OFNQVOGOMOJAMR-UHFFFAOYSA-N
SMILES
O=C(NCCc1nccs1)c1cnc2c(SSc3ccnc4cc(C(=O)NCCc5nccs5)cnc34)ccnc2c1
Aliases
BDBM50264427 (preferred) N-[2-(1,3-thiazol-2-yl)ethyl]-8-[[7-[2-(1,3-thiazol-2-yl)ethylcarbamoyl]-1,5-naphthyridin-4-yl]disulfanyl]-1,5-naphthyridine-3-carboxamide (source_name) BDBM50264427 (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:BDBM50264427 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264427 Open - 10.1021/acs.jmedchem.6b01379 PMID: 28191850
PubChem CID137648465 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCc1nccs1)c1cnc2c(SSc3ccnc4cc(C(=O)NCCc5nccs5)cnc34)ccnc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050308/BDB050308.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050308/BDB050308.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050308/BDB050308.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050308/BDB050308.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050308/BDB050308.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM50264427 IC50 >100000 nM Low DOI: 10.1021/acs.jmedchem.6b01379
PMID: 28191850 		1