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BDBM218302

E3L009986
Internal ID: BDB009986
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009986/BDB009986.sdf
Basic Properties
Compound ID
E3L009986
Internal ID
BDB009986
Molecular formula
C25H25F3N6O3
Molecular weight
514.508000
Exact mass
514.194023
XLogP
5.4639
TPSA
118.9600
HBA / HBD
7 / 2
Rotatable bonds
7
Heavy atoms / rings
37 / 5
Activity summary
IC50 unknown 79.00000000 nM
1 activity record(s) imported
InChIKey
OWAKOTDIXVBIGZ-GFCCVEGCSA-N
SMILES
Cc1noc(C)c1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM218302 (preferred) 6-{[(1r)-1-Cyclobutyl-ethyl]amino}-8-(3,5-dimethyl-isoxazol-4-yl)-7-[4-(trifluoromethyl) benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM218302 (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:BDBM218302 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218302 Open - 10.7270/Q2RF5X1F
PubChem CID90318022 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1noc(C)c1-c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009986/BDB009986.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009986/BDB009986.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009986/BDB009986.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009986/BDB009986.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009986/BDB009986.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218302 IC50 79 nM High DOI: 10.7270/Q2RF5X1F 1