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Disulfiram

E3L045059
Internal ID: BDB045059
Activity data available Local docking-ready structure
Dock with P29375
Structure
/e3_file/ligand_db/generated/BDB045059/BDB045059.sdf
Basic Properties
Compound ID
E3L045059
Internal ID
BDB045059
Molecular formula
C10H20N2S4
Molecular weight
296.552000
Exact mass
296.050933
XLogP
3.6212
TPSA
6.4800
HBA / HBD
4 / 0
Rotatable bonds
4
Heavy atoms / rings
16 / 0
Activity summary
IC50 unknown 10000.00000000 nM
1 activity record(s) imported
InChIKey
AUZONCFQVSMFAP-UHFFFAOYSA-N
SMILES
CCN(CC)C(=S)SSC(=S)N(CC)CC
Aliases
BDBM50058655 (preferred) Disulfiram (source_name) BDBM50058655 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
P29375 KDM5A;JARID1A;RBBP2;RBP2
Lysine-specific demethylase 5A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50058655 medium
; target=Lysine-specific demethylase 5A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50058655 Open - 10.1016/j.ejmech.2017.04.047 PMID: 28478342
PubChem CID3117 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CC)C(=S)SSC(=S)N(CC)CC keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045059/BDB045059.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045059/BDB045059.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045059/BDB045059.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045059/BDB045059.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045059/BDB045059.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Lysine-specific demethylase 5A
P29375
E3 ligase component 		BindingDB:BDBM50058655 IC50 10000 nM Low DOI: 10.1016/j.ejmech.2017.04.047
PMID: 28478342 		1