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BDBM50264482

E3L050323
Internal ID: BDB050323
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB050323/BDB050323.sdf
Basic Properties
Compound ID
E3L050323
Internal ID
BDB050323
Molecular formula
C26H22N4O6S2
Molecular weight
550.618000
Exact mass
550.098076
XLogP
3.3880
TPSA
136.5800
HBA / HBD
10 / 2
Rotatable bonds
9
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 2200.00000000 nM
1 activity record(s) imported
InChIKey
KWDAVAFOLMHSLD-UHFFFAOYSA-N
SMILES
COC(=O)CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCC(=O)OC)cnc34)cccc2c1
Aliases
BDBM50264482 (preferred) Methyl 2-[[8-[[3-[(2-methoxy-2-oxoethyl)carbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carbonyl]amino]acetate (source_name) BDBM50264482 (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:BDBM50264482 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264482 Open - 10.1021/acs.jmedchem.6b01379 PMID: 28191850
PubChem CID137644814 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COC(=O)CNC(=O)c1cnc2c(SSc3cccc4cc(C(=O)NCC(=O)OC)cnc34)cccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050323/BDB050323.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050323/BDB050323.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050323/BDB050323.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050323/BDB050323.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050323/BDB050323.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM50264482 IC50 2200 nM Low DOI: 10.1021/acs.jmedchem.6b01379
PMID: 28191850 		1