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BDBM221838

E3L010220
Internal ID: BDB010220
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010220/BDB010220.sdf
Basic Properties
Compound ID
E3L010220
Internal ID
BDB010220
Molecular formula
C30H33F3N10O2
Molecular weight
622.656000
Exact mass
622.274005
XLogP
5.3023
TPSA
135.5800
HBA / HBD
9 / 2
Rotatable bonds
8
Heavy atoms / rings
45 / 7
Activity summary
IC50 unknown 11.00000000 nM
1 activity record(s) imported
InChIKey
JCVSEOOVZRPEEZ-OQHSHRKDSA-N
SMILES
C[C@@H](Nc1nc(-c2noc(=O)[nH]2)nc2nc(N3CCCCC3c3nccn3C)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM221838 (preferred) 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(1-methylimidazol-2-yl)piperidin-1-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one (source_name) BDBM221838 (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:BDBM221838 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221838 Open - 10.7270/Q2RF5X1F
PubChem CID136632705 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(N3CCCCC3c3nccn3C)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010220/BDB010220.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010220/BDB010220.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010220/BDB010220.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010220/BDB010220.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010220/BDB010220.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221838 IC50 11 nM High DOI: 10.7270/Q2RF5X1F 1