< Back to small molecule database

BDBM43461

E3L002254
Internal ID: BDB002254
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002254/BDB002254.sdf
Basic Properties
Compound ID
E3L002254
Internal ID
BDB002254
Molecular formula
C13H14N4S3
Molecular weight
322.484000
Exact mass
322.038059
XLogP
3.6043
TPSA
52.8100
HBA / HBD
7 / 0
Rotatable bonds
5
Heavy atoms / rings
20 / 2
Activity summary
EC50 unknown 19790.00000000 nM
1 activity record(s) imported
InChIKey
XYBRJWVFFYKABN-SNAWJCMRSA-N
SMILES
Cc1nc(CSc2nsc(/C=C/N(C)C)c2C#N)cs1
Aliases
BDBM43461 (preferred) 5-[2-(Dimethylamino)vinyl]-3-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}-4-isothiazolecarbonitrile (source_name) BDBM43461 (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:BDBM43461 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43461 Open - 10.7270/Q21J984Z
PubChem CID5773281 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1nc(CSc2nsc(/C=C/N(C)C)c2C#N)cs1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002254/BDB002254.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002254/BDB002254.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002254/BDB002254.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002254/BDB002254.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002254/BDB002254.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43461 EC50 19790 nM Low DOI: 10.7270/Q21J984Z 1