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BDBM215204

E3L009690
Internal ID: BDB009690
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009690/BDB009690.sdf
Basic Properties
Compound ID
E3L009690
Internal ID
BDB009690
Molecular formula
C26H33Cl2N3O4S
Molecular weight
554.540000
Exact mass
553.156883
XLogP
4.6023
TPSA
100.7800
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 100.00000000 nM
1 activity record(s) imported
InChIKey
BOUXLGSISJWZEG-LHXKWSOXSA-N
SMILES
CCC(CN(C)S(C)(=O)=O)N1C(=O)[C@@](C)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215204 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[methyl(methylsulfonyl)amino]butan-2-yl]-2-oxopiperidin-3-yl]acetamide (source_name) BDBM215204 (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:BDBM215204 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215204 Open - 10.7270/Q29022M2
PubChem CID117656771 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CN(C)S(C)(=O)=O)N1C(=O)[C@@](C)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009690/BDB009690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009690/BDB009690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009690/BDB009690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009690/BDB009690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009690/BDB009690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215204 IC50 100 nM High DOI: 10.7270/Q29022M2 1