< Back to small molecule database

BDBM215107

E3L009597
Internal ID: BDB009597
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009597/BDB009597.sdf
Basic Properties
Compound ID
E3L009597
Internal ID
BDB009597
Molecular formula
C24H26Cl2N2O4S
Molecular weight
509.455000
Exact mass
508.099034
XLogP
4.5427
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 4
Activity summary
IC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
CVPASOLGRPLMES-YNQOFTOOSA-N
SMILES
CS(=O)(=O)NC(=O)C[C@@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
Aliases
BDBM215107 (preferred) 2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(cyclopropylmethyl)-2-oxopiperidin-3-yl]-N-methylsulfonylacetamide (source_name) BDBM215107 (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:BDBM215107 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215107 Open - 10.7270/Q29022M2
PubChem CID117656916 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)NC(=O)C[C@@H]1CC(c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009597/BDB009597.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009597/BDB009597.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009597/BDB009597.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009597/BDB009597.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009597/BDB009597.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215107 IC50 700 nM Moderate DOI: 10.7270/Q29022M2 1