< Back to small molecule database

BDBM215438

E3L009918
Internal ID: BDB009918
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009918/BDB009918.sdf
Basic Properties
Compound ID
E3L009918
Internal ID
BDB009918
Molecular formula
C31H35Cl2N3O4S
Molecular weight
616.611000
Exact mass
615.172533
XLogP
6.2143
TPSA
90.8100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 53.00000000 nM
2 activity record(s) imported
InChIKey
JALVLPROXFDZPY-DGEPZWHSSA-N
SMILES
CC[C@@H](CN1CCCS1(=O)=O)N1C(=O)[C@](C)(Cc2cccc(O)n2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215438 (preferred) (3S,5R,6S)-5-(3-Chlorophenyl)-6-(4-chlorophenyl)-1-((S)-1-(1,1-dioxidoisothiazolidin-2-yl)butan-2-yl)-3-((6-hydroxypyridin-2-yl)methyl)-3-methylpiperidin-2-one (source_name) BDBM215438 (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:BDBM215438 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215438 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
PubChem CID58573910 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CN1CCCS1(=O)=O)N1C(=O)[C@](C)(Cc2cccc(O)n2)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/BDB009918/BDB009918.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009918/BDB009918.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009918/BDB009918.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009918/BDB009918.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009918/BDB009918.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215438 IC50 53 nM High DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215438 IC50 53 nM High DOI: 10.7270/Q20P1232 1