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N,N-dimethyl-5-methylvaracin

E3L050679
Internal ID: BDB050679
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050679/BDB050679.sdf
Basic Properties
Compound ID
E3L050679
Internal ID
BDB050679
Molecular formula
C13H19NO2S5
Molecular weight
381.635000
Exact mass
381.001934
XLogP
5.1737
TPSA
21.7000
HBA / HBD
8 / 0
Rotatable bonds
5
Heavy atoms / rings
21 / 2
Activity summary
IC50 unknown 120800.00000000 nM
1 activity record(s) imported
InChIKey
SMUYRADPIHAZBL-UHFFFAOYSA-N
SMILES
COc1c(C)c(CCN(C)C)c2c(c1OC)SSSSS2
Aliases
BDBM50273918 (preferred) N,N-dimethyl-5-methylvaracin (source_name) BDBM50273918 (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:BDBM50273918 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273918 Open - 10.1016/j.bmc.2008.10.024 PMID: 18977148
PubChem CID44588490 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1c(C)c(CCN(C)C)c2c(c1OC)SSSSS2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050679/BDB050679.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050679/BDB050679.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050679/BDB050679.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050679/BDB050679.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050679/BDB050679.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50273918 IC50 120800 nM Low DOI: 10.1016/j.bmc.2008.10.024
PMID: 18977148 		1