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BDBM43499

E3L002292
Internal ID: BDB002292
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB002292/BDB002292.sdf
Basic Properties
Compound ID
E3L002292
Internal ID
BDB002292
Molecular formula
C16H21NO4S
Molecular weight
323.414000
Exact mass
323.119129
XLogP
2.2918
TPSA
63.6800
HBA / HBD
4 / 0
Rotatable bonds
3
Heavy atoms / rings
22 / 2
Activity summary
EC50 unknown 1636750000.00000000 nM
1 activity record(s) imported
InChIKey
SSSFJPMLEMOLRG-UHFFFAOYSA-N
SMILES
C=C1CCN(C(C(=O)OC)C(C)C)S(=O)(=O)c2ccccc21
Aliases
BDBM43499 (preferred) 3-Methyl-2-(5-methylene-1,1-dioxo-3,4-dihydro-1,2-benzothiazepin-2-yl)butanoic acid methyl ester (source_name) BDBM43499 (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:BDBM43499 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM43499 Open - 10.7270/Q21J984Z
PubChem CID16746545 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=C1CCN(C(C(=O)OC)C(C)C)S(=O)(=O)c2ccccc21 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB002292/BDB002292.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB002292/BDB002292.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB002292/BDB002292.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB002292/BDB002292.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB002292/BDB002292.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM43499 EC50 1636750000 nM Low DOI: 10.7270/Q21J984Z 1