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BDBM222704

E3L010284
Internal ID: BDB010284
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010284/BDB010284.sdf
Basic Properties
Compound ID
E3L010284
Internal ID
BDB010284
Molecular formula
C30H32F3N7O2
Molecular weight
579.627000
Exact mass
579.256958
XLogP
6.3407
TPSA
109.0600
HBA / HBD
7 / 2
Rotatable bonds
11
Heavy atoms / rings
42 / 5
Activity summary
IC50 unknown 55.00000000 nM
1 activity record(s) imported
InChIKey
HVDPLBZWKVZRPX-MUMRKEEXSA-N
SMILES
C=CCN(c1nc(C(=O)O)nc2nc(NC(C)c3ccccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)[C@H](C)C1CCC1
Aliases
BDBM222704 (preferred) 6-{[(1r)-1-Cyclobutylethyl](prop-2-en-1-yl)amino}-8-[(1-pyridin-2-ylethyl)amino]-7[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM222704 (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:BDBM222704 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM222704 Open - 10.7270/Q2RF5X1F
PubChem CID90318605 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CCN(c1nc(C(=O)O)nc2nc(NC(C)c3ccccn3)n(Cc3ccc(C(F)(F)F)cc3)c12)[C@H](C)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010284/BDB010284.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010284/BDB010284.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010284/BDB010284.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010284/BDB010284.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010284/BDB010284.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM222704 IC50 55 nM High DOI: 10.7270/Q2RF5X1F 1