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BDBM50339367

E3L053063
Internal ID: BDB053063
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB053063/BDB053063.sdf
Basic Properties
Compound ID
E3L053063
Internal ID
BDB053063
Molecular formula
C29H29ClN2O5
Molecular weight
521.013000
Exact mass
520.176500
XLogP
5.9206
TPSA
92.9100
HBA / HBD
5 / 1
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 570.00000000 nM
1 activity record(s) imported
InChIKey
APLYKYGEQQYCBX-QQRJRCLASA-N
SMILES
O=C1c2ccccc2C(OC[C@@H]2CCCC[C@@H]2CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1
Aliases
BDBM50339367 (preferred) (+/-)-cis-3-(4-Chlorophenyl)-3-(2-hydroxymethylcyclohexylmethoxy)-2-(4-nitrobenzyl)-2,3-dihydroisoindol-1-one (source_name) BDBM50339367 (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:BDBM50339367 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50339367 Open - 10.1021/jm1011929 PMID: 21314128
PubChem CID51350651 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C1c2ccccc2C(OC[C@@H]2CCCC[C@@H]2CO)(c2ccc(Cl)cc2)N1Cc1ccc([N+](=O)[O-])cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB053063/BDB053063.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB053063/BDB053063.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB053063/BDB053063.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB053063/BDB053063.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB053063/BDB053063.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM50339367 IC50 570 nM Moderate DOI: 10.1021/jm1011929
PMID: 21314128 		1