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Isolissoclinotoxin B

E3L050678
Internal ID: BDB050678
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB050678/BDB050678.sdf
Basic Properties
Compound ID
E3L050678
Internal ID
BDB050678
Molecular formula
C11H15NO2S5
Molecular weight
353.581000
Exact mass
352.970634
XLogP
4.5623
TPSA
32.7000
HBA / HBD
8 / 1
Rotatable bonds
4
Heavy atoms / rings
19 / 2
Activity summary
IC50 unknown 58600.00000000 nM
1 activity record(s) imported
InChIKey
GDCGVOKHENOREK-UHFFFAOYSA-N
SMILES
COc1cc(CCN(C)C)c2c(c1O)SSSSS2
Aliases
BDBM50273917 (preferred) Isolissoclinotoxin B (source_name) BDBM50273917 (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:BDBM50273917 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50273917 Open - 10.1016/j.bmc.2008.10.024 PMID: 18977148
PubChem CID44588489 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(CCN(C)C)c2c(c1O)SSSSS2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB050678/BDB050678.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB050678/BDB050678.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB050678/BDB050678.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB050678/BDB050678.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB050678/BDB050678.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50273917 IC50 58600 nM Low DOI: 10.1016/j.bmc.2008.10.024
PMID: 18977148 		1