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Upadacitinib

E3L058116
Internal ID: BDB058116
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB058116/BDB058116.sdf
Basic Properties
Compound ID
E3L058116
Internal ID
BDB058116
Molecular formula
C17H19F3N6O
Molecular weight
380.374000
Exact mass
380.157244
XLogP
2.9079
TPSA
78.3200
HBA / HBD
3 / 2
Rotatable bonds
3
Heavy atoms / rings
27 / 4
Activity summary
IC50 unknown 4500.00000000 nM
1 activity record(s) imported
InChIKey
WYQFJHHDOKWSHR-MNOVXSKESA-N
SMILES
CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12
Aliases
BDBM50503287 (preferred) Upadacitinib (source_name) BDBM50503287 (source_id)
E3 Relation
E3 UniProt Gene / protein Relation type Ligand role Direct Functional Docking Source Evidence
O14965 AURKA;AIK;AIRK1;ARK1;AURA;AYK1;BTAK;IAK1;STK15;STK6
Aurora kinase A		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50503287 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50503287 Open - 10.7270/Q2BG2TR3 PMID: 30886973
PubChem CID58557659 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CC[C@@H]1CN(C(=O)NCC(F)(F)F)C[C@@H]1c1cnc2cnc3[nH]ccc3n12 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB058116/BDB058116.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB058116/BDB058116.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB058116/BDB058116.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB058116/BDB058116.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB058116/BDB058116.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50503287 IC50 4500 nM Low DOI: 10.7270/Q2BG2TR3
PMID: 30886973 		1