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BDBM50646933

E3L065171
Internal ID: BDB065171
Activity data available Local docking-ready structure
Dock with O15151 Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB065171/BDB065171.sdf
Basic Properties
Compound ID
E3L065171
Internal ID
BDB065171
Molecular formula
C14H19NO2S
Molecular weight
265.378000
Exact mass
265.113650
XLogP
3.5558
TPSA
46.1700
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
18 / 1
Activity summary
IC50 unknown 1500.00000000 nM
2 activity record(s) imported
InChIKey
CBTICXFNIGNHEP-UHFFFAOYSA-N
SMILES
CC(C)C(=O)Nc1ccccc1SC(=O)C(C)C
Aliases
BDBM50646933 (preferred) S-[2-(2-methylpropanoylamino)phenyl] 2-methylpropanethioate (source_name) BDBM50646933 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O15151 MDM4;MDMX
Protein Mdm4		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646933 medium
; target=Protein Mdm4
Q00987 MDM2
E3 ubiquitin-protein ligase Mdm2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50646933 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50646933 Open - 10.7270/Q2TF032P PMID: 39185935
PubChem CID53374865 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)C(=O)Nc1ccccc1SC(=O)C(C)C keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB065171/BDB065171.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB065171/BDB065171.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB065171/BDB065171.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB065171/BDB065171.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB065171/BDB065171.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50646933 IC50 13100 nM Low DOI: 10.7270/Q2TF032P
PMID: 39185935 		1
Protein Mdm4
O15151
E3 ligase component 		BindingDB:BDBM50646933 IC50 1500 nM Low DOI: 10.7270/Q2TF032P
PMID: 39185935 		1