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BDBM218313

E3L009987
Internal ID: BDB009987
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009987/BDB009987.sdf
Basic Properties
Compound ID
E3L009987
Internal ID
BDB009987
Molecular formula
C24H24F3N7O2
Molecular weight
499.497000
Exact mass
499.194358
XLogP
4.5926
TPSA
110.7500
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 161.00000000 nM
1 activity record(s) imported
InChIKey
YVTNTPOCURPKIU-CYBMUJFWSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3nccn3C)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM218313 (preferred) (r)-6-((1-Cyclobutylethyl)amino)-8-(1-methyl-1h-imidazol-2-yl)-7-(4-(trifluoromethyl) benzyl)-7h-purine-2-carboxylic acid (source_name) BDBM218313 (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:BDBM218313 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218313 Open - 10.7270/Q2RF5X1F
PubChem CID90319378 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(-c3nccn3C)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009987/BDB009987.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009987/BDB009987.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009987/BDB009987.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009987/BDB009987.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009987/BDB009987.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218313 IC50 161 nM Moderate DOI: 10.7270/Q2RF5X1F 1