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BDBM43366

E3L002159
Internal ID: BDB002159
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002159/BDB002159.sdf
Basic Properties
Compound ID
E3L002159
Internal ID
BDB002159
Molecular formula
C18H17N3OS
Molecular weight
323.421000
Exact mass
323.109233
XLogP
3.6131
TPSA
53.4900
HBA / HBD
4 / 2
Rotatable bonds
2
Heavy atoms / rings
23 / 4
Activity summary
EC50 unknown 430.00000000 nM
3 activity record(s) imported
InChIKey
HAUQIWOBYGUGLK-UHFFFAOYSA-N
SMILES
CC(C)c1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2
Aliases
BDBM43366 (preferred) 5'-phenyl-5-propan-2-ylspiro[1H-indole-3,2'-3H-1,3,4-thiadiazole]-2-one (source_name) BDBM43366 (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:BDBM43366 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43366 Open - 10.7270/Q21J984Z; 10.7270/Q2KW5DG0; 10.7270/Q2G73C3D
PubChem CID3154392 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)c1ccc2c(c1)C1(NN=C(c3ccccc3)S1)C(=O)N2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002159/BDB002159.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002159/BDB002159.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002159/BDB002159.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002159/BDB002159.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002159/BDB002159.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43366 EC50 1420 nM Low DOI: 10.7270/Q21J984Z 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43366 EC50 430 nM Moderate DOI: 10.7270/Q2G73C3D 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43366 EC50 1420 nM Low DOI: 10.7270/Q2KW5DG0 1