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BDBM215383

E3L009865
Internal ID: BDB009865
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009865/BDB009865.sdf
Basic Properties
Compound ID
E3L009865
Internal ID
BDB009865
Molecular formula
C27H33Cl2NO5S
Molecular weight
554.536000
Exact mass
553.145650
XLogP
5.9909
TPSA
91.7500
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 0.20000000 nM
2 activity record(s) imported
InChIKey
JOSONLYTQGFIRY-SPEYYTFGSA-N
SMILES
CC(C)(C)[C@@H](CS(C)(=O)=O)N1C(=O)[C@@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215383 (preferred) (3R,5R,6S)-5-(3-Chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2,2-dimethyl-1-[(methylsulfonyl)methyl]propyl]-3-methyl-2-oxo-3-piperidineacetic acid (source_name) BDBM215383 (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:BDBM215383 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215383 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID67998347 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)[C@@H](CS(C)(=O)=O)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/BDB009865/BDB009865.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009865/BDB009865.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009865/BDB009865.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009865/BDB009865.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009865/BDB009865.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215383 IC50 0.2 nM Very high DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215383 IC50 0.2 nM Very high DOI: 10.7270/Q20P1232 1