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BDBM214969

E3L009535
Internal ID: BDB009535
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009535/BDB009535.sdf
Basic Properties
Compound ID
E3L009535
Internal ID
BDB009535
Molecular formula
C27H26F3N5O2
Molecular weight
509.532000
Exact mass
509.203860
XLogP
5.7829
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
8
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 3.65500000 nM
1 activity record(s) imported
InChIKey
XADSATGDEDKQCA-MRXNPFEDSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(Cc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM214969 (preferred) (R)-8-benzyl-6-((1-cyclobutylethyl)amino)-7-(4-(trifluoromethyl)benzyl)-7H-purine-2-carboxylic acid (source_name) BDBM214969 (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:BDBM214969 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM214969 Open - 10.7270/Q2RF5X1F
PubChem CID90319681 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(Cc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009535/BDB009535.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009535/BDB009535.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009535/BDB009535.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009535/BDB009535.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009535/BDB009535.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM214969 IC50 3.655 nM Very high DOI: 10.7270/Q2RF5X1F 1