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BDBM218199

E3L009966
Internal ID: BDB009966
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009966/BDB009966.sdf
Basic Properties
Compound ID
E3L009966
Internal ID
BDB009966
Molecular formula
C28H25F3N6O3
Molecular weight
550.541000
Exact mass
550.194023
XLogP
5.7394
TPSA
125.9500
HBA / HBD
7 / 2
Rotatable bonds
8
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 89.00000000 nM
1 activity record(s) imported
InChIKey
TWQILPBHUMKDOF-OAHLLOKOSA-N
SMILES
COc1cc(C#N)cc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1
Aliases
BDBM218199 (preferred) 8-(3-Cyano-5-methoxyphenyl)-6-{[(1r)-1-cyclobutyl-ethyl]amino}-7-[4-(trifluoro-methyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM218199 (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:BDBM218199 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218199 Open - 10.7270/Q2RF5X1F
PubChem CID90324951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cc(C#N)cc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009966/BDB009966.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009966/BDB009966.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009966/BDB009966.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009966/BDB009966.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009966/BDB009966.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218199 IC50 89 nM High DOI: 10.7270/Q2RF5X1F 1