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BDBM112760

E3L004523
Internal ID: BDB004523
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB004523/BDB004523.sdf
Basic Properties
Compound ID
E3L004523
Internal ID
BDB004523
Molecular formula
C24H24Cl2FN3O4S
Molecular weight
540.444000
Exact mass
539.084861
XLogP
3.8567
TPSA
104.3700
HBA / HBD
5 / 3
Rotatable bonds
3
Heavy atoms / rings
35 / 5
Activity summary
Ki unknown 13.00000000 nM
3 activity record(s) imported
InChIKey
AVQYUHKLFSSGRH-MFSJNOQSSA-N
SMILES
CS(=O)(=O)NC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
Aliases
BDBM112760 (preferred) BDBM112760 (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:BDBM112760 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM112760 Open - 10.1021/acs.jmedchem.6b01665; 10.7270/Q2W094KC PMID: 28339198
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CS(=O)(=O)NC(=O)[C@@H]1NC2(CCCCC2)[C@@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB004523/BDB004523.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB004523/BDB004523.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB004523/BDB004523.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB004523/BDB004523.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB004523/BDB004523.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112760 IC50 <500 nM Uncertain DOI: 10.7270/Q2W094KC 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112760 IC50 65 nM High DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM112760 Ki 13 nM High DOI: 10.1021/acs.jmedchem.6b01665
PMID: 28339198 		1