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BDBM221936

E3L010223
Internal ID: BDB010223
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010223/BDB010223.sdf
Basic Properties
Compound ID
E3L010223
Internal ID
BDB010223
Molecular formula
C33H35F3N8O2
Molecular weight
632.691000
Exact mass
632.283507
XLogP
6.4388
TPSA
117.7600
HBA / HBD
8 / 2
Rotatable bonds
9
Heavy atoms / rings
46 / 7
Activity summary
IC50 unknown 60.00000000 nM
1 activity record(s) imported
InChIKey
QTPPHPDCTFPXLR-VGOKPJQXSA-N
SMILES
C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N3CCCCC3Cc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM221936 (preferred) 3-[8-(2-benzylpiperidin-1-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM221936 (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:BDBM221936 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221936 Open - 10.7270/Q2RF5X1F
PubChem CID136632703 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N3CCCCC3Cc3ccccc3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010223/BDB010223.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010223/BDB010223.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010223/BDB010223.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010223/BDB010223.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010223/BDB010223.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221936 IC50 60 nM High DOI: 10.7270/Q2RF5X1F 1