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BDBM215176

E3L009665
Internal ID: BDB009665
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009665/BDB009665.sdf
Basic Properties
Compound ID
E3L009665
Internal ID
BDB009665
Molecular formula
C28H34Cl2N2O5S
Molecular weight
581.562000
Exact mass
580.156549
XLogP
5.5901
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
10
Heavy atoms / rings
38 / 4
Activity summary
IC50 unknown 20.00000000 nM
1 activity record(s) imported
InChIKey
APMPSCTUZKBLRF-SZCTZGBUSA-N
SMILES
CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@H](C(C)C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215176 (preferred) 2-((3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-((S)-1-(N-methylcyclopropanesulfonamido)butan-2-yl)-2-oxopiperidin-3-yl)propanoic acid (source_name) BDBM215176 (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:BDBM215176 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215176 Open - 10.7270/Q29022M2
PubChem CID68000717 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@H](C(C)C(=O)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/BDB009665/BDB009665.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009665/BDB009665.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009665/BDB009665.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009665/BDB009665.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009665/BDB009665.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215176 IC50 20 nM High DOI: 10.7270/Q29022M2 1