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BDBM223768

E3L010458
Internal ID: BDB010458
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010458/BDB010458.sdf
Basic Properties
Compound ID
E3L010458
Internal ID
BDB010458
Molecular formula
C28H29F3N6O
Molecular weight
522.575000
Exact mass
522.235494
XLogP
5.8289
TPSA
84.7300
HBA / HBD
5 / 2
Rotatable bonds
7
Heavy atoms / rings
38 / 5
Activity summary
IC50 unknown 873.00000000 nM
1 activity record(s) imported
InChIKey
GNOZZDKPMHCBEM-QGZVFWFLSA-N
SMILES
CNC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(-c1cccc(C)c1)n2Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM223768 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-n-methyl-8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxamide (source_name) BDBM223768 (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:BDBM223768 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM223768 Open - 10.7270/Q2RF5X1F
PubChem CID90325100 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CNC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(-c1cccc(C)c1)n2Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010458/BDB010458.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010458/BDB010458.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010458/BDB010458.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010458/BDB010458.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010458/BDB010458.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM223768 IC50 873 nM Moderate DOI: 10.7270/Q2RF5X1F 1