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2,2,6-Trimethylthiochromene 1-oxide

E3L002222
Internal ID: BDB002222
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002222/BDB002222.sdf
Basic Properties
Compound ID
E3L002222
Internal ID
BDB002222
Molecular formula
C12H14OS
Molecular weight
206.310000
Exact mass
206.076536
XLogP
2.9080
TPSA
23.0600
HBA / HBD
1 / 0
Rotatable bonds
0
Heavy atoms / rings
14 / 2
Activity summary
EC50 unknown 1173530.00000000 nM
1 activity record(s) imported
InChIKey
OWRDGESCAWHHGA-UHFFFAOYSA-N
SMILES
Cc1ccc2c(c1)C=CC(C)(C)[S+]2[O-]
Aliases
BDBM43429 (preferred) 2,2,6-Trimethylthiochromene 1-oxide (source_name) BDBM43429 (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:BDBM43429 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43429 Open - 10.7270/Q21J984Z
PubChem CID4143337 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc2c(c1)C=CC(C)(C)[S+]2[O-] keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002222/BDB002222.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002222/BDB002222.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002222/BDB002222.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002222/BDB002222.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002222/BDB002222.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43429 EC50 1173530 nM Low DOI: 10.7270/Q21J984Z 1