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BDBM43410

E3L002203
Internal ID: BDB002203
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002203/BDB002203.sdf
Basic Properties
Compound ID
E3L002203
Internal ID
BDB002203
Molecular formula
C18H15N3O4S2
Molecular weight
401.469000
Exact mass
401.050398
XLogP
3.6732
TPSA
82.5700
HBA / HBD
8 / 1
Rotatable bonds
6
Heavy atoms / rings
27 / 4
Activity summary
EC50 unknown 190.00000000 nM
1 activity record(s) imported
InChIKey
DTRMPGOCLNBTDM-UHFFFAOYSA-N
SMILES
COc1ccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1
Aliases
BDBM43410 (preferred) N-(1,3-benzodioxol-5-yl)-2-[[3-(4-methoxyphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]acetamide (source_name) BDBM43410 (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:BDBM43410 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43410 Open - 10.7270/Q21J984Z
PubChem CID5066968 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1ccc(-c2nsc(SCC(=O)Nc3ccc4c(c3)OCO4)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002203/BDB002203.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002203/BDB002203.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002203/BDB002203.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002203/BDB002203.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002203/BDB002203.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43410 EC50 190 nM Moderate DOI: 10.7270/Q21J984Z 1