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BDBM221971

E3L010244
Internal ID: BDB010244
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010244/BDB010244.sdf
Basic Properties
Compound ID
E3L010244
Internal ID
BDB010244
Molecular formula
C26H32F3N5O3
Molecular weight
519.568000
Exact mass
519.245725
XLogP
5.9257
TPSA
102.1600
HBA / HBD
6 / 2
Rotatable bonds
10
Heavy atoms / rings
37 / 4
Activity summary
IC50 unknown 39.00000000 nM
1 activity record(s) imported
InChIKey
CGUQCGMKYDLIMB-AAFJCEBUSA-N
SMILES
CC(C)COC(C)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM221971 (preferred) 6-(((R)-1-cyclobutylethyl)amino)-8-(1-isobutoxyethyl)-7-(4-(trifluoromethyl)benzyl)-7H-purine-2-carboxylic acid (source_name) BDBM221971 (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:BDBM221971 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221971 Open - 10.7270/Q2RF5X1F
PubChem CID90319432 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)COC(C)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010244/BDB010244.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010244/BDB010244.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010244/BDB010244.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010244/BDB010244.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010244/BDB010244.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221971 IC50 39 nM High DOI: 10.7270/Q2RF5X1F 1