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8,9-Dimethoxy-1,2,3,4,5-benzopentathiepin-6-ethanamine

E3L049482
Internal ID: BDB049482
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB049482/BDB049482.sdf
Basic Properties
Compound ID
E3L049482
Internal ID
BDB049482
Molecular formula
C10H13NO2S5
Molecular weight
339.554000
Exact mass
338.954984
XLogP
4.2624
TPSA
44.4800
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
18 / 2
Activity summary
IC50 > 295000.00000000 nM
1 activity record(s) imported
InChIKey
HIKCOAGMCNIBMP-UHFFFAOYSA-N
SMILES
COc1cc(CCN)c2c(c1OC)SSSSS2
Aliases
BDBM50240848 (preferred) 8,9-Dimethoxy-1,2,3,4,5-benzopentathiepin-6-ethanamine (source_name) BDBM50240848 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50240848 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50240848 Open - 10.1016/j.bmc.2008.10.024 PMID: 18977148
PubChem CID179269 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CCN)c2c(c1OC)SSSSS2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049482/BDB049482.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049482/BDB049482.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049482/BDB049482.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049482/BDB049482.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049482/BDB049482.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50240848 IC50 >295000 nM Low DOI: 10.1016/j.bmc.2008.10.024
PMID: 18977148 		1