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BDBM215127

E3L009617
Internal ID: BDB009617
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009617/BDB009617.sdf
Basic Properties
Compound ID
E3L009617
Internal ID
BDB009617
Molecular formula
C26H29Cl2F3N2O4S
Molecular weight
593.495000
Exact mass
592.117718
XLogP
6.6014
TPSA
83.5500
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
38 / 3
Activity summary
IC50 unknown 530.00000000 nM
2 activity record(s) imported
InChIKey
NFXVQJVJXORTSV-GZGNHOFSSA-N
SMILES
CCC(CC)N1C(=O)[C@@](C)(CC(=O)NS(=O)(=O)C(F)(F)F)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215127 (preferred) 2-((3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-(pentan-3-yl)piperidin-3-yl)-N-(trifluoromethylsulfonyl)acetamide (source_name) BDBM215127 (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:BDBM215127 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215127 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID56591462 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CC)N1C(=O)[C@@](C)(CC(=O)NS(=O)(=O)C(F)(F)F)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/BDB009617/BDB009617.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009617/BDB009617.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009617/BDB009617.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009617/BDB009617.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009617/BDB009617.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215127 IC50 530 nM Moderate DOI: 10.7270/Q20P1232 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215127 IC50 530 nM Moderate DOI: 10.7270/Q29022M2 1