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BDBM50339384

E3L053080
Internal ID: BDB053080
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053080/BDB053080.sdf
Basic Properties
Compound ID
E3L053080
Internal ID
BDB053080
Molecular formula
C27H26ClNO3S
Molecular weight
480.029000
Exact mass
479.132192
XLogP
5.7081
TPSA
49.7700
HBA / HBD
4 / 1
Rotatable bonds
8
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 175000.00000000 nM
1 activity record(s) imported
InChIKey
FAADWVGJEFCMTK-UHFFFAOYSA-N
SMILES
CSc1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
Aliases
BDBM50339384 (preferred) 3-(4-Chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-methylsulfanylphenyl)methyl]isoindol-1-one (source_name) BDBM50339384 (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:BDBM50339384 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339384 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID51351004 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CSc1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053080/BDB053080.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053080/BDB053080.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053080/BDB053080.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053080/BDB053080.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053080/BDB053080.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339384 IC50 175000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1