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BDBM221777

E3L010208
Internal ID: BDB010208
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010208/BDB010208.sdf
Basic Properties
Compound ID
E3L010208
Internal ID
BDB010208
Molecular formula
C31H32F3N7O2
Molecular weight
591.638000
Exact mass
591.256958
XLogP
6.1211
TPSA
104.8700
HBA / HBD
7 / 2
Rotatable bonds
10
Heavy atoms / rings
43 / 6
Activity summary
IC50 unknown 97.00000000 nM
1 activity record(s) imported
InChIKey
KLEWJIRKMDXLQZ-LJQANCHMSA-N
SMILES
C[C@@H](Nc1nc(-c2coc(=O)[nH]2)nc2nc(N(C)CCc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM221777 (preferred) 3-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-[methyl(2-phenylethyl)amino]-7-[4-(trifluoromethyl)benzyl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(4h)-one (source_name) BDBM221777 (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:BDBM221777 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221777 Open - 10.7270/Q2RF5X1F
PubChem CID118566477 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(-c2coc(=O)[nH]2)nc2nc(N(C)CCc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010208/BDB010208.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010208/BDB010208.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010208/BDB010208.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010208/BDB010208.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010208/BDB010208.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221777 IC50 97 nM High DOI: 10.7270/Q2RF5X1F 1