< Back to small molecule database

BDBM50069787

E3L045318
Internal ID: BDB045318
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB045318/BDB045318.sdf
Basic Properties
Compound ID
E3L045318
Internal ID
BDB045318
Molecular formula
C37H42Cl2N2O6S
Molecular weight
713.724000
Exact mass
712.214063
XLogP
7.8001
TPSA
112.0600
HBA / HBD
5 / 1
Rotatable bonds
10
Heavy atoms / rings
48 / 5
Activity summary
IC50 unknown 1.80000000 nM
1 activity record(s) imported
InChIKey
QVCKQBFDNHFPSU-VYUOYPLNSA-N
SMILES
CN(C(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C(C)(C)C)C2CC2)C1=O)c1ccc(C(=O)O)cc1
Aliases
BDBM50069787 (preferred) BDBM50069787 (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:BDBM50069787 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50069787 Open - 10.1021/jm501550p PMID: 25384157
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C(=O)C[C@@]1(C)C[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CS(=O)(=O)C(C)(C)C)C2CC2)C1=O)c1ccc(C(=O)O)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB045318/BDB045318.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB045318/BDB045318.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB045318/BDB045318.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB045318/BDB045318.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB045318/BDB045318.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50069787 IC50 1.8 nM Very high DOI: 10.1021/jm501550p
PMID: 25384157 		1