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BDBM50339436

E3L053130
Internal ID: BDB053130
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053130/BDB053130.sdf
Basic Properties
Compound ID
E3L053130
Internal ID
BDB053130
Molecular formula
C26H23ClN2O5
Molecular weight
478.932000
Exact mass
478.129550
XLogP
5.0353
TPSA
92.9100
HBA / HBD
5 / 1
Rotatable bonds
6
Heavy atoms / rings
34 / 5
Activity summary
IC50 unknown 700.00000000 nM
1 activity record(s) imported
InChIKey
RTMYOLAVEDNGOT-UHFFFAOYSA-N
SMILES
O=C1c2ccccc2C(OC2CCC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
Aliases
BDBM50339436 (preferred) 3-(4-Chlorophenyl)-3-(3-hydroxycyclopentyl)oxy-2-[(4-nitrophenyl)methyl]isoindol-1-one (source_name) BDBM50339436 (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:BDBM50339436 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339436 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID11591070 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(OC2CCC(O)C2)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053130/BDB053130.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053130/BDB053130.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053130/BDB053130.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053130/BDB053130.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053130/BDB053130.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339436 IC50 700 nM Moderate DOI: 10.1021/jm1011929
PMID: 21314128 		1