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BDBM215205

E3L009691
Internal ID: BDB009691
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009691/BDB009691.sdf
Basic Properties
Compound ID
E3L009691
Internal ID
BDB009691
Molecular formula
C29H37Cl2N3O6S2
Molecular weight
658.670000
Exact mass
657.150083
XLogP
4.7254
TPSA
120.9300
HBA / HBD
6 / 1
Rotatable bonds
11
Heavy atoms / rings
42 / 4
Activity summary
IC50 unknown 6.00000000 nM
2 activity record(s) imported
InChIKey
LYYFVUGUYAWASF-UAYLFDSJSA-N
SMILES
CCC(CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](C)(CC(=O)NS(C)(=O)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215205 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-[cyclopropylsulfonyl(methyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]-N-methylsulfonylacetamide (source_name) BDBM215205 (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:BDBM215205 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215205 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID68000915 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@@](C)(CC(=O)NS(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/BDB009691/BDB009691.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009691/BDB009691.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009691/BDB009691.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009691/BDB009691.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009691/BDB009691.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215205 IC50 6 nM Very high DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215205 IC50 6 nM Very high DOI: 10.7270/Q29022M2 1