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BDBM50264415

E3L050296
Internal ID: BDB050296
Activity data available Local docking-ready structure
Dock with O95630
Structure
/e3_file/ligand_db/generated/BDB050296/BDB050296.sdf
Basic Properties
Compound ID
E3L050296
Internal ID
BDB050296
Molecular formula
C36H30N4O4S2
Molecular weight
646.794000
Exact mass
646.170847
XLogP
7.4596
TPSA
102.4400
HBA / HBD
8 / 2
Rotatable bonds
11
Heavy atoms / rings
46 / 6
Activity summary
IC50 unknown 600.00000000 nM
1 activity record(s) imported
InChIKey
YYXAKFRTGXTCTG-UHFFFAOYSA-N
SMILES
COc1ccc(CNC(=O)c2cnc3c(SSc4cccc5cc(C(=O)NCc6ccc(OC)cc6)cnc45)cccc3c2)cc1
Aliases
BDBM50264415 (preferred) N-[(4-methoxyphenyl)methyl]-8-[[3-[(4-methoxyphenyl)methylcarbamoyl]quinolin-8-yl]disulfanyl]quinoline-3-carboxamide (source_name) BDBM50264415 (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:BDBM50264415 medium
; target=STAM-binding protein
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50264415 Open - 10.1021/acs.jmedchem.6b01379 PMID: 28191850
PubChem CID126599627 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(CNC(=O)c2cnc3c(SSc4cccc5cc(C(=O)NCc6ccc(OC)cc6)cnc45)cccc3c2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050296/BDB050296.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050296/BDB050296.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050296/BDB050296.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050296/BDB050296.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050296/BDB050296.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
STAM-binding protein
O95630
E3 ligase component 		BindingDB:BDBM50264415 IC50 600 nM Moderate DOI: 10.1021/acs.jmedchem.6b01379
PMID: 28191850 		1