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BDBM43495

E3L002288
Internal ID: BDB002288
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002288/BDB002288.sdf
Basic Properties
Compound ID
E3L002288
Internal ID
BDB002288
Molecular formula
C14H13N3S2
Molecular weight
287.413000
Exact mass
287.055089
XLogP
3.6210
TPSA
37.2800
HBA / HBD
5 / 1
Rotatable bonds
3
Heavy atoms / rings
19 / 3
Activity summary
EC50 unknown 12420.00000000 nM
1 activity record(s) imported
InChIKey
IQZPEFTWPLGMGB-UHFFFAOYSA-N
SMILES
c1ccc(CSC2=NNC(c3ccccn3)S2)cc1
Aliases
BDBM43495 (preferred) 5-Benzylsulfanyl-2-pyridin-2-yl-2,3-dihydro-1,3,4-thiadiazole (source_name) BDBM43495 (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:BDBM43495 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43495 Open - 10.7270/Q21J984Z
PubChem CID2746653 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready c1ccc(CSC2=NNC(c3ccccn3)S2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002288/BDB002288.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002288/BDB002288.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002288/BDB002288.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002288/BDB002288.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002288/BDB002288.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43495 EC50 12420 nM Low DOI: 10.7270/Q21J984Z 1