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BDBM214666

E3L009529
Internal ID: BDB009529
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009529/BDB009529.sdf
Basic Properties
Compound ID
E3L009529
Internal ID
BDB009529
Molecular formula
C26H22F6N6O2
Molecular weight
564.490000
Exact mass
564.170843
XLogP
6.2729
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 48.00000000 nM
1 activity record(s) imported
InChIKey
MZKQQPXHBQUFBZ-CYBMUJFWSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ncccc3C(F)(F)F)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM214666 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-7-[4-(trifluoromethyl)benzyl]-8-[3-(trifluoromethyl)pyridin-2-yl]-7h-purine-2-carboxylic acid (source_name) BDBM214666 (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:BDBM214666 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214666 Open - 10.7270/Q2RF5X1F
PubChem CID90325353 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ncccc3C(F)(F)F)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009529/BDB009529.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009529/BDB009529.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009529/BDB009529.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009529/BDB009529.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009529/BDB009529.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM214666 IC50 48 nM High DOI: 10.7270/Q2RF5X1F 1