< Back to small molecule database

BDBM50069779

E3L045310
Internal ID: BDB045310
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB045310/BDB045310.sdf
Basic Properties
Compound ID
E3L045310
Internal ID
BDB045310
Molecular formula
C33H40Cl2N2O6S
Molecular weight
663.664000
Exact mass
662.198413
XLogP
5.9819
TPSA
112.0600
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
44 / 5
Activity summary
IC50 unknown 0.26000000 nM
1 activity record(s) imported
InChIKey
SETAPPWUUITUNL-UNVYQVKTSA-N
SMILES
CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N2CC(C(=O)O)C2)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM50069779 (preferred) BDBM50069779 (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:BDBM50069779 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50069779 Open - 10.1021/jm501550p PMID: 25384157
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)(C)S(=O)(=O)C[C@H](C1CC1)N1C(=O)[C@@](C)(CC(=O)N2CC(C(=O)O)C2)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/BDB045310/BDB045310.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045310/BDB045310.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045310/BDB045310.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045310/BDB045310.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045310/BDB045310.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50069779 IC50 0.26 nM Very high DOI: 10.1021/jm501550p
PMID: 25384157 		1