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BDBM50264516

E3L050332
Internal ID: BDB050332
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB050332/BDB050332.sdf
Basic Properties
Compound ID
E3L050332
Internal ID
BDB050332
Molecular formula
C32H36N6O4S2
Molecular weight
632.812000
Exact mass
632.223946
XLogP
3.7064
TPSA
108.9200
HBA / HBD
10 / 2
Rotatable bonds
11
Heavy atoms / rings
44 / 6
Activity summary
IC50 unknown 26000.00000000 nM
1 activity record(s) imported
InChIKey
VQRDUTCTXDMOFP-UHFFFAOYSA-N
SMILES
O=C(NCCN1CCOCC1)c1cnc2c(SSc3cccc4cc(C(=O)NCCN5CCOCC5)cnc34)cccc2c1
Aliases
BDBM50264516 (preferred) N-(2-morpholin-4-ylethyl)-8-[[3-(2-morpholin-4-ylethylcarbamoyl)quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (source_name) BDBM50264516 (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:BDBM50264516 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264516 Open - 10.1021/acs.jmedchem.6b01379 PMID: 28191850
PubChem CID126599607 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(NCCN1CCOCC1)c1cnc2c(SSc3cccc4cc(C(=O)NCCN5CCOCC5)cnc34)cccc2c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050332/BDB050332.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050332/BDB050332.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050332/BDB050332.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050332/BDB050332.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050332/BDB050332.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM50264516 IC50 26000 nM Low DOI: 10.1021/acs.jmedchem.6b01379
PMID: 28191850 		1