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BDBM215426

E3L009907
Internal ID: BDB009907
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009907/BDB009907.sdf
Basic Properties
Compound ID
E3L009907
Internal ID
BDB009907
Molecular formula
C28H32Cl2N2O5S
Molecular weight
579.546000
Exact mass
578.140898
XLogP
5.3441
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
9
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 24.00000000 nM
1 activity record(s) imported
InChIKey
NYKRRIQBYZLKHH-ZCBDLFDQSA-N
SMILES
CCC(CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@]2(C[C@H](c3cccc(Cl)c3)C1c1ccc(Cl)cc1)C[C@H]2C(=O)O
Aliases
BDBM215426 (preferred) (2R,3S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid (source_name) BDBM215426 (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:BDBM215426 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215426 Open - 10.7270/Q29022M2
PubChem CID117656799 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@]2(C[C@H](c3cccc(Cl)c3)C1c1ccc(Cl)cc1)C[C@H]2C(=O)O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009907/BDB009907.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009907/BDB009907.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009907/BDB009907.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009907/BDB009907.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009907/BDB009907.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215426 IC50 24 nM High DOI: 10.7270/Q29022M2 1