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BDBM222679

E3L010259
Internal ID: BDB010259
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010259/BDB010259.sdf
Basic Properties
Compound ID
E3L010259
Internal ID
BDB010259
Molecular formula
C27H31F3N6O3
Molecular weight
544.578000
Exact mass
544.240974
XLogP
5.2546
TPSA
122.0300
HBA / HBD
6 / 3
Rotatable bonds
8
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 68.00000000 nM
1 activity record(s) imported
InChIKey
ZHKHLQKJUMCOTO-OAHLLOKOSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(C(=O)NC3CCCCC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM222679 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-(cyclohexylcarbamoyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM222679 (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:BDBM222679 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222679 Open - 10.7270/Q2RF5X1F
PubChem CID90325112 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(C(=O)NC3CCCCC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010259/BDB010259.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010259/BDB010259.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010259/BDB010259.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010259/BDB010259.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010259/BDB010259.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM222679 IC50 68 nM High DOI: 10.7270/Q2RF5X1F 1