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BDBM221748

E3L010195
Internal ID: BDB010195
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010195/BDB010195.sdf
Basic Properties
Compound ID
E3L010195
Internal ID
BDB010195
Molecular formula
C26H31F3N8O2
Molecular weight
544.582000
Exact mass
544.252207
XLogP
4.9294
TPSA
117.7600
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
39 / 5
Activity summary
IC50 unknown 12.00000000 nM
1 activity record(s) imported
InChIKey
LCGRKADIEBBRDM-OAHLLOKOSA-N
SMILES
CC(C)CN(C)c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1
Aliases
BDBM221748 (preferred) 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[methyl(2-methylpropyl)amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM221748 (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:BDBM221748 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221748 Open - 10.7270/Q2RF5X1F
PubChem CID136954957 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC(C)CN(C)c1nc2nc(-c3noc(=O)[nH]3)nc(N[C@H](C)C3CCC3)c2n1Cc1ccc(C(F)(F)F)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010195/BDB010195.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010195/BDB010195.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010195/BDB010195.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010195/BDB010195.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010195/BDB010195.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221748 IC50 12 nM High DOI: 10.7270/Q2RF5X1F 1