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BDBM50264422

E3L050303
Internal ID: BDB050303
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB050303/BDB050303.sdf
Basic Properties
Compound ID
E3L050303
Internal ID
BDB050303
Molecular formula
C30H30N4O4S2
Molecular weight
574.728000
Exact mass
574.170847
XLogP
5.4000
TPSA
102.4400
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
40 / 6
Activity summary
IC50 unknown 6800.00000000 nM
1 activity record(s) imported
InChIKey
FXNCJJMCBRERPX-UHFFFAOYSA-N
SMILES
O=C(NCC1CCCO1)c1cnc2c(SSc3cccc4cc(C(=O)NCC5CCCO5)cnc34)cccc2c1
Aliases
BDBM50264422 (preferred) N-(oxolan-2-ylmethyl)-8-[[3-(oxolan-2-ylmethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (source_name) BDBM50264422 (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:BDBM50264422 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264422 Open - 10.1021/acs.jmedchem.6b01379 PMID: 28191850
PubChem CID126599629 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCC1CCCO1)c1cnc2c(SSc3cccc4cc(C(=O)NCC5CCCO5)cnc34)cccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050303/BDB050303.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050303/BDB050303.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050303/BDB050303.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050303/BDB050303.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050303/BDB050303.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM50264422 IC50 6800 nM Low DOI: 10.1021/acs.jmedchem.6b01379
PMID: 28191850 		1