< Back to small molecule database

BDBM50069782

E3L045313
Internal ID: BDB045313
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB045313/BDB045313.sdf
Basic Properties
Compound ID
E3L045313
Internal ID
BDB045313
Molecular formula
C36H46Cl2N2O6S
Molecular weight
705.745000
Exact mass
704.245364
XLogP
7.1522
TPSA
112.0600
HBA / HBD
5 / 1
Rotatable bonds
9
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 0.49000000 nM
1 activity record(s) imported
InChIKey
CJCKYZRDBDLOND-NLNUXBGRSA-N
SMILES
CC1(C(=O)O)CCN(C(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)CC1
Aliases
BDBM50069782 (preferred) BDBM50069782 (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:BDBM50069782 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50069782 Open - 10.1021/jm501550p PMID: 25384157
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC1(C(=O)O)CCN(C(=O)C[C@@]2(C)C[C@H](c3cccc(Cl)c3)[C@@H](c3ccc(Cl)cc3)N([C@H](CS(=O)(=O)C(C)(C)C)C3CC3)C2=O)CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045313/BDB045313.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045313/BDB045313.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045313/BDB045313.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045313/BDB045313.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045313/BDB045313.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50069782 IC50 0.49 nM Very high DOI: 10.1021/jm501550p
PMID: 25384157 		1