< Back to small molecule database

BDBM43420

E3L002213
Internal ID: BDB002213
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002213/BDB002213.sdf
Basic Properties
Compound ID
E3L002213
Internal ID
BDB002213
Molecular formula
C16H21N3OS2
Molecular weight
335.498000
Exact mass
335.112604
XLogP
4.5597
TPSA
47.0400
HBA / HBD
6 / 1
Rotatable bonds
5
Heavy atoms / rings
22 / 3
Activity summary
EC50 unknown 12440.00000000 nM
1 activity record(s) imported
InChIKey
LWHZXHXWPGGLJN-UHFFFAOYSA-N
SMILES
Cc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1C
Aliases
BDBM43420 (preferred) N-(2,3-dimethylphenyl)-5-(2-oxanylmethylthio)-1,3,4-thiadiazol-2-amine (source_name) BDBM43420 (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:BDBM43420 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43420 Open - 10.7270/Q21J984Z
PubChem CID15945197 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cccc(Nc2nnc(SCC3CCCCO3)s2)c1C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002213/BDB002213.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002213/BDB002213.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002213/BDB002213.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002213/BDB002213.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002213/BDB002213.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43420 EC50 12440 nM Low DOI: 10.7270/Q21J984Z 1