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Aurora Kinases-IN-4

E3L064199
Internal ID: BDB064199
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB064199/BDB064199.sdf
Basic Properties
Compound ID
E3L064199
Internal ID
BDB064199
Molecular formula
C26H28N8O
Molecular weight
468.565000
Exact mass
468.238608
XLogP
3.9482
TPSA
102.0700
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
35 / 5
Activity summary
IC50 unknown 1.50000000 nM
13 activity record(s) imported
InChIKey
VXYSKFCQDLEGDW-UHFFFAOYSA-N
SMILES
C=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)cc1
Aliases
BDBM50629818 (preferred) Aurora Kinases-IN-4 (source_name) BDBM50629818 (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:BDBM50629818 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50629818 Open - 10.1016/j.ejmech.2023.115457 PMID: 37207533
PubChem CID166517368 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready C=CC(=O)Nc1ccc(-c2nc(Nc3cc(C)[nH]n3)c3ccc(N4CCN(C)CC4)cc3n2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB064199/BDB064199.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB064199/BDB064199.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB064199/BDB064199.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB064199/BDB064199.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB064199/BDB064199.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629818 IC50 4 nM Very high DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629818 IC50 2.8 nM Very high DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629818 IC50 8.1 nM Very high DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629818 IC50 8.3 nM Very high DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629818 IC50 4.4 nM Very high DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629818 IC50 1.7 nM Very high DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629818 IC50 5.2 nM Very high DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		2 source records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629818 IC50 1.6 nM Very high DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629818 IC50 3.9 nM Very high DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629818 IC50 23 nM High DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629818 IC50 1.5 nM Very high DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50629818 IC50 3.4 nM Very high DOI: 10.1016/j.ejmech.2023.115457
PMID: 37207533 		1