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BDBM50339381

E3L053077
Internal ID: BDB053077
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053077/BDB053077.sdf
Basic Properties
Compound ID
E3L053077
Internal ID
BDB053077
Molecular formula
C30H26ClNO3
Molecular weight
483.995000
Exact mass
483.160121
XLogP
6.1394
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
7
Heavy atoms / rings
35 / 6
Activity summary
IC50 unknown 49000.00000000 nM
1 activity record(s) imported
InChIKey
HSOYSLMQKONCSZ-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1cccc2ccccc12
Aliases
BDBM50339381 (preferred) (+/-)-3-(4-Chlorophenyl)-3-((1-(hydroxymethyl)cyclopropyl)methoxy)-2-(naphthalen-1-ylmethyl)isoindolin-1-one (source_name) BDBM50339381 (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:BDBM50339381 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339381 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID51350895 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(OCC2(CO)CC2)(c2ccc(Cl)cc2)N1Cc1cccc2ccccc12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053077/BDB053077.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053077/BDB053077.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053077/BDB053077.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053077/BDB053077.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053077/BDB053077.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339381 IC50 49000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1