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BDBM50339372

E3L053068
Internal ID: BDB053068
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053068/BDB053068.sdf
Basic Properties
Compound ID
E3L053068
Internal ID
BDB053068
Molecular formula
C27H23ClN2O3
Molecular weight
458.945000
Exact mass
458.139720
XLogP
4.8579
TPSA
73.5600
HBA / HBD
4 / 1
Rotatable bonds
7
Heavy atoms / rings
33 / 5
Activity summary
IC50 unknown 1790.00000000 nM
2 activity record(s) imported
InChIKey
MLERFWCEHUYEDZ-UHFFFAOYSA-N
SMILES
N#Cc1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
Aliases
BDBM50339372 (preferred) (+/-)-4-((1-(4-Chlorophenyl)-1-((1-(hydroxymethyl)cyclopropyl)methoxy)-3-oxoisoindolin-2-yl)methyl)benzonitrile (source_name) BDBM50339372 (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:BDBM50339372 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339372 Open - 10.7270/Q27D2STZ; 10.1021/jm1011929 PMID: 21314128
PubChem CID51350782 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready N#Cc1ccc(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/BDB053068/BDB053068.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053068/BDB053068.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053068/BDB053068.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053068/BDB053068.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053068/BDB053068.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339372 IC50 1790 nM Low DOI: 10.7270/Q27D2STZ 1
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339372 IC50 1800 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1