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BDBM215425

E3L009906
Internal ID: BDB009906
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009906/BDB009906.sdf
Basic Properties
Compound ID
E3L009906
Internal ID
BDB009906
Molecular formula
C33H44Cl2N4O6S2
Molecular weight
727.777000
Exact mass
726.207932
XLogP
4.2355
TPSA
138.1600
HBA / HBD
7 / 1
Rotatable bonds
13
Heavy atoms / rings
47 / 5
Activity summary
IC50 unknown 1.00000000 nM
1 activity record(s) imported
InChIKey
FIHLYTVROCTNSC-XPOFXAFUSA-N
SMILES
CCC(CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](CCN2CCS(=O)(=O)CC2)(CC(N)=O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
Aliases
BDBM215425 (preferred) BDBM215425 (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:BDBM215425 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM215425 Open - 10.7270/Q29022M2
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(CN(C)S(=O)(=O)C1CC1)N1C(=O)[C@@](CCN2CCS(=O)(=O)CC2)(CC(N)=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/BDB009906/BDB009906.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009906/BDB009906.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009906/BDB009906.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009906/BDB009906.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009906/BDB009906.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM215425 IC50 1 nM Very high DOI: 10.7270/Q29022M2 1