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BDBM213834

E3L008777
Internal ID: BDB008777
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB008777/BDB008777.sdf
Basic Properties
Compound ID
E3L008777
Internal ID
BDB008777
Molecular formula
C29H30F4N6O2
Molecular weight
570.591000
Exact mass
570.236637
XLogP
6.6907
TPSA
105.8200
HBA / HBD
6 / 2
Rotatable bonds
7
Heavy atoms / rings
41 / 5
Activity summary
IC50 unknown 8.49300000 nM
1 activity record(s) imported
InChIKey
SNKRKVJDCYOCRC-OAHLLOKOSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(-c3cc(C(C)(C)C)ccn3)n(Cc3ccc(C(F)(F)F)c(F)c3)c12)C1CCC1
Aliases
BDBM213834 (preferred) 8-(4-Tert-butylpyridin-2-yl)-6-{[(1r)-1-cyclobutylethyl]amino}-7-[3-fluoro-4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid (source_name) BDBM213834 (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:BDBM213834 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM213834 Open - 10.7270/Q2RF5X1F
PubChem CID77847123 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(-c3cc(C(C)(C)C)ccn3)n(Cc3ccc(C(F)(F)F)c(F)c3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB008777/BDB008777.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB008777/BDB008777.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB008777/BDB008777.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB008777/BDB008777.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB008777/BDB008777.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM213834 IC50 8.493 nM Very high DOI: 10.7270/Q2RF5X1F 1