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BDBM221722

E3L010183
Internal ID: BDB010183
Activity data available Local docking-ready structure
Dock with Q00987
Structure
/e3_file/ligand_db/generated/BDB010183/BDB010183.sdf
Basic Properties
Compound ID
E3L010183
Internal ID
BDB010183
Molecular formula
C33H34F6N6O2
Molecular weight
660.663000
Exact mass
660.264744
XLogP
7.8125
TPSA
96.1700
HBA / HBD
6 / 2
Rotatable bonds
9
Heavy atoms / rings
47 / 6
Activity summary
IC50 unknown 110.00000000 nM
1 activity record(s) imported
InChIKey
NUTZLOBJSZPDNO-OEPVSBQMSA-N
SMILES
C[C@@H](Nc1nc(C(=O)O)nc2nc(N3CCCCC3Cc3cccc(C(F)(F)F)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1
Aliases
BDBM221722 (preferred) 6-{[(1r)-1-Cyclobutylethyl]amino}-7-[4-(trifluoromethyl)benzyl]-8-{2-[3-(trifluoromethyl) benzyl]-piperidin-1-yl}-7h-purine-2-carboxylic acid (source_name) BDBM221722 (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:BDBM221722 medium
; target=E3 ubiquitin-protein ligase Mdm2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM221722 Open - 10.7270/Q2RF5X1F
PubChem CID90318394 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(N3CCCCC3Cc3cccc(C(F)(F)F)c3)n(Cc3ccc(C(F)(F)F)cc3)c12)C1CCC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB010183/BDB010183.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB010183/BDB010183.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB010183/BDB010183.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB010183/BDB010183.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB010183/BDB010183.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
E3 ubiquitin-protein ligase Mdm2
Q00987
E3 ligase component 		BindingDB:BDBM221722 IC50 110 nM Moderate DOI: 10.7270/Q2RF5X1F 1