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BDBM50448964

E3L056661
Internal ID: BDB056661
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB056661/BDB056661.sdf
Basic Properties
Compound ID
E3L056661
Internal ID
BDB056661
Molecular formula
C30H39Cl2NO5S
Molecular weight
596.617000
Exact mass
595.192600
XLogP
7.1596
TPSA
91.7500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
39 / 3
Activity summary
IC50 unknown 0.50000000 nM
1 activity record(s) imported
InChIKey
PRPDXHXTFJYCMK-JVUUKAHWSA-N
SMILES
CC(C)(C)[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50448964 (preferred) 2-[(3R,5R,6S)-1-[(2S)-1-tert-butylsulfonyl-3,3-dimethylbutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50448964 (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:BDBM50448964 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50448964 Open - 10.1021/jm401753e PMID: 24456472
PubChem CID76310907 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@@](C)(CC(=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/BDB056661/BDB056661.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056661/BDB056661.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056661/BDB056661.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056661/BDB056661.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056661/BDB056661.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50448964 IC50 0.5 nM Very high DOI: 10.1021/jm401753e
PMID: 24456472 		1