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BDBM50008821

E3L043568
Internal ID: BDB043568
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB043568/BDB043568.sdf
Basic Properties
Compound ID
E3L043568
Internal ID
BDB043568
Molecular formula
C26H31Cl2NO6S
Molecular weight
556.508000
Exact mass
555.124914
XLogP
5.4698
TPSA
100.9800
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
36 / 3
Activity summary
IC50 unknown 9.00000000 nM
1 activity record(s) imported
InChIKey
UQONPZNBMIQADI-NEUULRRLSA-N
SMILES
CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@H](CC(=O)O)O[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50008821 (preferred) [(2s,5r,6r)-4-[(2s)-1-(Tert-Butylsulfonyl)butan-2-Yl]-6-(3-Chlorophenyl)-5-(4-Chlorophenyl)-3-Oxomorpholin-2-Yl]acetic Acid (source_name) BDBM50008821 (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:BDBM50008821 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50008821 Open - 10.1021/jm401911v PMID: 24601644
PubChem CID73386679 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CS(=O)(=O)C(C)(C)C)N1C(=O)[C@H](CC(=O)O)O[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/BDB043568/BDB043568.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB043568/BDB043568.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB043568/BDB043568.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB043568/BDB043568.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB043568/BDB043568.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50008821 IC50 9 nM Very high DOI: 10.1021/jm401911v
PMID: 24601644 		1