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BDBM50584948

E3L061690
Internal ID: BDB061690
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB061690/BDB061690.sdf
Basic Properties
Compound ID
E3L061690
Internal ID
BDB061690
Molecular formula
C20H25F3N6O
Molecular weight
422.455000
Exact mass
422.204194
XLogP
3.6226
TPSA
96.1700
HBA / HBD
6 / 3
Rotatable bonds
5
Heavy atoms / rings
30 / 3
Activity summary
IC50 unknown 56.00000000 nM
1 activity record(s) imported
InChIKey
ZFKQQXLECNVLOF-OKILXGFUSA-N
SMILES
CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1
Aliases
BDBM50584948 (preferred) BDBM50584948 (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:BDBM50584948 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50584948 Open - 10.1021/acs.jmedchem.1c01792 PMID: 35138851
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CN(C)C(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@@H](N)CC3)n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB061690/BDB061690.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB061690/BDB061690.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB061690/BDB061690.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB061690/BDB061690.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB061690/BDB061690.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50584948 IC50 56 nM High DOI: 10.1021/acs.jmedchem.1c01792
PMID: 35138851 		1