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BDBM218186

E3L009958
Internal ID: BDB009958
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009958/BDB009958.sdf
Basic Properties
Compound ID
E3L009958
Internal ID
BDB009958
Molecular formula
C25H21F4N5O2
Molecular weight
499.468000
Exact mass
499.163138
XLogP
5.6081
TPSA
92.9300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
36 / 5
Activity summary
IC50 unknown 261.00000000 nM
1 activity record(s) imported
InChIKey
VRJDSVOPJWYNGV-CYBMUJFWSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cccc(F)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CC1
Aliases
BDBM218186 (preferred) 6-{[(1r)-1-Cyclopropyl-ethyl]amino}-8-(3-fluoro-phenyl)-7-[4-(trifluoro-methyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM218186 (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:BDBM218186 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218186 Open - 10.7270/Q2RF5X1F
PubChem CID90317545 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(-c3cccc(F)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009958/BDB009958.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009958/BDB009958.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009958/BDB009958.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009958/BDB009958.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009958/BDB009958.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218186 IC50 261 nM Moderate DOI: 10.7270/Q2RF5X1F 1