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BDBM218289

E3L009981
Internal ID: BDB009981
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009981/BDB009981.sdf
Basic Properties
Compound ID
E3L009981
Internal ID
BDB009981
Molecular formula
C27H23F6N5O2
Molecular weight
563.502000
Exact mass
563.175594
XLogP
6.8779
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 13.00000000 nM
1 activity record(s) imported
InChIKey
VPUVJGGCCIKOJB-CQSZACIVSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3ccccc3C(F)(F)F)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM218289 (preferred) 6-{[(1r)-1-Cyclobutyl-ethyl]amino}-7-[4-(trifluoro-methyl)benzyl]-8-[2-(trifluoro-methyl)phenyl]-7h-purine-2-carboxylic acid (source_name) BDBM218289 (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:BDBM218289 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218289 Open - 10.7270/Q2RF5X1F
PubChem CID90325359 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(-c3ccccc3C(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/BDB009981/BDB009981.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009981/BDB009981.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009981/BDB009981.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009981/BDB009981.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009981/BDB009981.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218289 IC50 13 nM High DOI: 10.7270/Q2RF5X1F 1