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Thiram

E3L002155
Internal ID: BDB002155
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002155/BDB002155.sdf
Basic Properties
Compound ID
E3L002155
Internal ID
BDB002155
Molecular formula
C6H12N2S4
Molecular weight
240.444000
Exact mass
239.988332
XLogP
2.0608
TPSA
6.4800
HBA / HBD
4 / 0
Rotatable bonds
0
Heavy atoms / rings
12 / 0
Activity summary
EC50 unknown 80.00000000 nM
3 activity record(s) imported
InChIKey
KUAZQDVKQLNFPE-UHFFFAOYSA-N
SMILES
CN(C)C(=S)SSC(=S)N(C)C
Aliases
BDBM43362 (preferred) Thiram (source_name) BDBM43362 (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:BDBM43362 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43362 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID5455 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=S)SSC(=S)N(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002155/BDB002155.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002155/BDB002155.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002155/BDB002155.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002155/BDB002155.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002155/BDB002155.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43362 EC50 80 nM High DOI: 10.7270/Q2KW5DG0 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43362 EC50 180 nM Moderate DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43362 EC50 400 nM Moderate DOI: 10.7270/Q2G73C3D 1