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BDBM221462

E3L010116
Internal ID: BDB010116
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010116/BDB010116.sdf
Basic Properties
Compound ID
E3L010116
Internal ID
BDB010116
Molecular formula
C30H31F3N6O3
Molecular weight
580.611000
Exact mass
580.240974
XLogP
5.6738
TPSA
122.0300
HBA / HBD
6 / 3
Rotatable bonds
10
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 102.00000000 nM
1 activity record(s) imported
InChIKey
JLNJKPSLPNIUAH-JOCHJYFZSA-N
SMILES
CNC(=O)CC[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM221462 (preferred) 6-{[(1r)-1-Cyclobutyl-4-(methylamino)-4-oxobutyl]amino}-8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM221462 (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:BDBM221462 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221462 Open - 10.7270/Q2RF5X1F
PubChem CID90325593 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)CC[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cccc(C)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010116/BDB010116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010116/BDB010116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010116/BDB010116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010116/BDB010116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010116/BDB010116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221462 IC50 102 nM Moderate DOI: 10.7270/Q2RF5X1F 1