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At-9283

E3L049554
Internal ID: BDB049554
Activity data available Local docking-ready structure
Dock with O14965 Dock with Q92630
Structure
/e3_file/ligand_db/generated/BDB049554/BDB049554.sdf
Basic Properties
Compound ID
E3L049554
Internal ID
BDB049554
Molecular formula
C19H23N7O2
Molecular weight
381.440000
Exact mass
381.191323
XLogP
2.0691
TPSA
110.9600
HBA / HBD
5 / 4
Rotatable bonds
5
Heavy atoms / rings
28 / 5
Activity summary
IC50 < 3.00000000 nM
3 activity record(s) imported
InChIKey
LOLPPWBBNUVNQZ-UHFFFAOYSA-N
SMILES
O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1
Aliases
BDBM50243388 (preferred) At-9283 (source_name) BDBM50243388 (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:BDBM50243388 medium
; target=Aurora kinase A
Q92630 DYRK2
Dual specificity tyrosine-phosphorylation-regulated kinase 2		 reported_binder bindingdb_reported Yes No low BindingDB:BDBM50243388 medium
; target=Dual specificity tyrosine-phosphorylation-regulated kinase 2
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50243388 Open - 10.1016/j.ejmech.2020.112934; 10.7270/Q24T6Q4W; 10.1016/j.ejmech.2021.113299 PMID: 33109396; 17026809; 33636538
PubChem CID135398495 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready O=C(Nc1c[nH]nc1-c1nc2cc(CN3CCOCC3)ccc2[nH]1)NC1CC1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB049554/BDB049554.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB049554/BDB049554.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB049554/BDB049554.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB049554/BDB049554.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB049554/BDB049554.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50243388 IC50 <3 nM Very high DOI: 10.7270/Q24T6Q4W
PMID: 17026809 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50243388 IC50 26 nM High DOI: 10.1016/j.ejmech.2020.112934
PMID: 33109396 		1
Dual specificity tyrosine-phosphorylation-regulated kinase 2
Q92630
E3 ligase component 		BindingDB:BDBM50243388 IC50 570 nM Moderate DOI: 10.1016/j.ejmech.2021.113299
PMID: 33636538 		1