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BDBM218079

E3L009943
Internal ID: BDB009943
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB009943/BDB009943.sdf
Basic Properties
Compound ID
E3L009943
Internal ID
BDB009943
Molecular formula
C27H27F3N6O4S
Molecular weight
588.612000
Exact mass
588.176659
XLogP
4.7672
TPSA
139.1000
HBA / HBD
7 / 3
Rotatable bonds
9
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 44.00000000 nM
1 activity record(s) imported
InChIKey
ZEPRPCRZIHKHIM-OAHLLOKOSA-N
SMILES
CNS(=O)(=O)c1ccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)cc1
Aliases
BDBM218079 (preferred) 6-{[(1r)-1-Cyclobutyl-ethyl]amino}-8-[4-(methyl-sulfamoyl) phenyl]-7-[4-(trifluoromethyl) benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM218079 (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:BDBM218079 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM218079 Open - 10.7270/Q2RF5X1F
PubChem CID90325608 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNS(=O)(=O)c1ccc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB009943/BDB009943.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB009943/BDB009943.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB009943/BDB009943.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB009943/BDB009943.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB009943/BDB009943.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM218079 IC50 44 nM High DOI: 10.7270/Q2RF5X1F 1