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BDBM43446

E3L002239
Internal ID: BDB002239
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002239/BDB002239.sdf
Basic Properties
Compound ID
E3L002239
Internal ID
BDB002239
Molecular formula
C16H24N2O3S
Molecular weight
324.446000
Exact mass
324.150764
XLogP
1.8740
TPSA
57.6900
HBA / HBD
3 / 0
Rotatable bonds
4
Heavy atoms / rings
22 / 2
Activity summary
EC50 unknown 7170.00000000 nM
1 activity record(s) imported
InChIKey
LOWXKVGPKJYSOO-UHFFFAOYSA-N
SMILES
Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)cc1
Aliases
BDBM43446 (preferred) 3-Methyl-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]butan-1-one (source_name) BDBM43446 (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:BDBM43446 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43446 Open - 10.7270/Q21J984Z
PubChem CID717239 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccc(S(=O)(=O)N2CCN(C(=O)CC(C)C)CC2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002239/BDB002239.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002239/BDB002239.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002239/BDB002239.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002239/BDB002239.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002239/BDB002239.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43446 EC50 7170 nM Low DOI: 10.7270/Q21J984Z 1