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BDBM221483

E3L010136
Internal ID: BDB010136
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010136/BDB010136.sdf
Basic Properties
Compound ID
E3L010136
Internal ID
BDB010136
Molecular formula
C27H33F3N6O2
Molecular weight
530.595000
Exact mass
530.261709
XLogP
5.9610
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
8
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 7.40000000 nM
1 activity record(s) imported
InChIKey
LNCCMJYKYARTAY-MRXNPFEDSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(N(C)C3CCCCC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM221483 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-[cyclohexyl(methyl) amino]-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM221483 (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:BDBM221483 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221483 Open - 10.7270/Q2RF5X1F
PubChem CID90325219 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(N(C)C3CCCCC3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010136/BDB010136.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010136/BDB010136.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010136/BDB010136.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010136/BDB010136.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010136/BDB010136.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221483 IC50 7.4 nM Very high DOI: 10.7270/Q2RF5X1F 1