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BDBM43415

E3L002208
Internal ID: BDB002208
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002208/BDB002208.sdf
Basic Properties
Compound ID
E3L002208
Internal ID
BDB002208
Molecular formula
C15H19N3OS2
Molecular weight
321.471000
Exact mass
321.096954
XLogP
4.2513
TPSA
47.0400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
21 / 3
Activity summary
EC50 unknown 8930.00000000 nM
1 activity record(s) imported
InChIKey
WWZSUUWEGNXGHP-UHFFFAOYSA-N
SMILES
Cc1ccccc1Nc1nnc(SCC2CCCCO2)s1
Aliases
BDBM43415 (preferred) N-(2-methylphenyl)-5-(oxan-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-amine (source_name) BDBM43415 (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:BDBM43415 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43415 Open - 10.7270/Q21J984Z
PubChem CID3977504 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccccc1Nc1nnc(SCC2CCCCO2)s1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002208/BDB002208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002208/BDB002208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002208/BDB002208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002208/BDB002208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002208/BDB002208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43415 EC50 8930 nM Low DOI: 10.7270/Q21J984Z 1