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BDBM50339434

E3L053128
Internal ID: BDB053128
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053128/BDB053128.sdf
Basic Properties
Compound ID
E3L053128
Internal ID
BDB053128
Molecular formula
C22H24FNO3
Molecular weight
369.436000
Exact mass
369.174022
XLogP
3.8226
TPSA
49.7700
HBA / HBD
3 / 1
Rotatable bonds
5
Heavy atoms / rings
27 / 4
Activity summary
IC50 > 20000.00000000 nM
1 activity record(s) imported
InChIKey
QBTWQHLSEJRMBJ-UHFFFAOYSA-N
SMILES
CCCN1C(=O)c2ccccc2C1(OC1CCC(O)C1)c1ccc(F)cc1
Aliases
BDBM50339434 (preferred) (+/-)-3-(4-Fluorophenyl)-3-(3-hydroxycyclopentyloxy)-2-propyl-2,3-dihydroisoindol-1-one (source_name) BDBM50339434 (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:BDBM50339434 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339434 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID53318463 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCCN1C(=O)c2ccccc2C1(OC1CCC(O)C1)c1ccc(F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053128/BDB053128.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053128/BDB053128.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053128/BDB053128.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053128/BDB053128.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053128/BDB053128.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339434 IC50 >20000 nM Low DOI: 10.1021/jm1011929
PMID: 21314128 		1