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BDBM50053056

E3L044974
Internal ID: BDB044974
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB044974/BDB044974.sdf
Basic Properties
Compound ID
E3L044974
Internal ID
BDB044974
Molecular formula
C33H36Cl2N2O5S
Molecular weight
643.633000
Exact mass
642.172199
XLogP
7.1665
TPSA
94.9900
HBA / HBD
4 / 1
Rotatable bonds
11
Heavy atoms / rings
43 / 5
Activity summary
IC50 unknown 0.07500000 nM
1 activity record(s) imported
InChIKey
BUZGCPSWKFNSRE-CARYDLSXSA-N
SMILES
CCN(c1ccccc1)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50053056 (preferred) 2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-[ethyl(phenyl)sulfamoyl]ethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (source_name) BDBM50053056 (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:BDBM50053056 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50053056 Open - 10.1016/j.bmcl.2014.06.073 PMID: 25042256
PubChem CID118709129 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(c1ccccc1)S(=O)(=O)C[C@H](C1CC1)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/BDB044974/BDB044974.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB044974/BDB044974.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB044974/BDB044974.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB044974/BDB044974.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB044974/BDB044974.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50053056 IC50 0.075 nM Very high DOI: 10.1016/j.bmcl.2014.06.073
PMID: 25042256 		1