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BDBM215420

E3L009901
Internal ID: BDB009901
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009901/BDB009901.sdf
Basic Properties
Compound ID
E3L009901
Internal ID
BDB009901
Molecular formula
C33H43Cl2N3O6S
Molecular weight
680.695000
Exact mass
679.224962
XLogP
5.4366
TPSA
107.4600
HBA / HBD
6 / 1
Rotatable bonds
13
Heavy atoms / rings
45 / 5
Activity summary
IC50 unknown 3.50000000 nM
2 activity record(s) imported
InChIKey
ZWUXHCHNAJMQDB-ZONMCSLISA-N
SMILES
CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](CCN2CCOCC2)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215420 (preferred) BDBM215420 (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:BDBM215420 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215420 Open - 10.7270/Q20P1232; 10.7270/Q29022M2
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H](CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](CCN2CCOCC2)(CC(=O)O)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/BDB009901/BDB009901.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009901/BDB009901.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009901/BDB009901.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009901/BDB009901.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009901/BDB009901.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215420 IC50 3.5 nM Very high DOI: 10.7270/Q29022M2 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215420 IC50 3.5 nM Very high DOI: 10.7270/Q20P1232 1