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BDBM50339377

E3L053073
Internal ID: BDB053073
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053073/BDB053073.sdf
Basic Properties
Compound ID
E3L053073
Internal ID
BDB053073
Molecular formula
C27H26ClNO3
Molecular weight
447.962000
Exact mass
447.160121
XLogP
5.2946
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
32 / 5
Activity summary
IC50 unknown 2300.00000000 nM
1 activity record(s) imported
InChIKey
VDXUMNSICCELMX-UHFFFAOYSA-N
SMILES
Cc1ccc(CN2C(=O)c3ccccc3C2(OCC2(CO)CC2)c2ccc(Cl)cc2)cc1
Aliases
BDBM50339377 (preferred) (+/-)-3-(4-Chlorophenyl)-3-(1-hydroxy-2-cyclopropyl-3-methoxy)-2-(4-methylbenzyl)isoindolin-1-one (source_name) BDBM50339377 (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:BDBM50339377 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339377 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID51350787 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready 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/BDB053073/BDB053073.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053073/BDB053073.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053073/BDB053073.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053073/BDB053073.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053073/BDB053073.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339377 IC50 2300 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1