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BDBM214661

E3L009525
Internal ID: BDB009525
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009525/BDB009525.sdf
Basic Properties
Compound ID
E3L009525
Internal ID
BDB009525
Molecular formula
C28H28F3N5O2
Molecular weight
523.559000
Exact mass
523.219510
XLogP
6.4759
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 369.00000000 nM
1 activity record(s) imported
InChIKey
JHQSOYUROCGANZ-QGZVFWFLSA-N
SMILES
Cc1cc(C)cc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM214661 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(3,5-dimethylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM214661 (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:BDBM214661 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214661 Open - 10.7270/Q2RF5X1F
PubChem CID90319807 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1cc(C)cc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009525/BDB009525.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009525/BDB009525.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009525/BDB009525.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009525/BDB009525.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009525/BDB009525.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM214661 IC50 369 nM Moderate DOI: 10.7270/Q2RF5X1F 1