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BDBM50339420

E3L053115
Internal ID: BDB053115
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053115/BDB053115.sdf
Basic Properties
Compound ID
E3L053115
Internal ID
BDB053115
Molecular formula
C22H18ClNO3S
Molecular weight
411.910000
Exact mass
411.069592
XLogP
3.9268
TPSA
63.6000
HBA / HBD
3 / 1
Rotatable bonds
4
Heavy atoms / rings
28 / 4
Activity summary
IC50 > 100000.00000000 nM
1 activity record(s) imported
InChIKey
NQXKIOZJPCCROR-UHFFFAOYSA-N
SMILES
C[S+]([O-])c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1
Aliases
BDBM50339420 (preferred) 3-(4-Chlorophenyl)-3-hydroxy-2-(4-(methylsulfinyl)benzyl)isoindolin-1-one (source_name) BDBM50339420 (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:BDBM50339420 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339420 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID51349972 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[S+]([O-])c1ccc(CN2C(=O)c3ccccc3C2(O)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053115/BDB053115.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053115/BDB053115.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053115/BDB053115.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053115/BDB053115.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053115/BDB053115.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339420 IC50 >100000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1