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BDBM221476

E3L010129
Internal ID: BDB010129
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010129/BDB010129.sdf
Basic Properties
Compound ID
E3L010129
Internal ID
BDB010129
Molecular formula
C28H29F3N6O3
Molecular weight
554.573000
Exact mass
554.225323
XLogP
5.3376
TPSA
125.1900
HBA / HBD
7 / 4
Rotatable bonds
10
Heavy atoms / rings
40 / 5
Activity summary
IC50 unknown 15.00000000 nM
1 activity record(s) imported
InChIKey
VUCORYCZTBOMBO-IIBYNOLFSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(N[C@H](CO)c3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM221476 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-8-{[(1s)-2-hydroxy-1-phenylethyl]amino}-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM221476 (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:BDBM221476 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221476 Open - 10.7270/Q2RF5X1F
PubChem CID90325070 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@H](CO)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/BDB010129/BDB010129.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010129/BDB010129.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010129/BDB010129.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010129/BDB010129.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010129/BDB010129.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221476 IC50 15 nM High DOI: 10.7270/Q2RF5X1F 1