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Aurora kinase inhibitor-8

E3L056860
Internal ID: BDB056860
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB056860/BDB056860.sdf
Basic Properties
Compound ID
E3L056860
Internal ID
BDB056860
Molecular formula
C30H29N7O3
Molecular weight
535.608000
Exact mass
535.233188
XLogP
5.4873
TPSA
119.5600
HBA / HBD
7 / 3
Rotatable bonds
6
Heavy atoms / rings
40 / 5
Activity summary
EC50 unknown 38.00000000 nM
2 activity record(s) imported
InChIKey
KGXBCWANASZZQG-UHFFFAOYSA-N
SMILES
CCC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1
Aliases
BDBM50453821 (preferred) Aurora kinase inhibitor-8 (source_name) BDBM50453821 (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:BDBM50453821 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50453821 Open - 10.1016/j.bmcl.2017.08.016 PMID: 28818446
PubChem CID129900111 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCC(=O)Nc1ccc(C(=O)Nc2ccc(Nc3ncc4c(n3)N(C)c3ccc(C)cc3C(=O)N4C)cc2)cc1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB056860/BDB056860.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB056860/BDB056860.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB056860/BDB056860.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB056860/BDB056860.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB056860/BDB056860.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50453821 IC50 52 nM High DOI: 10.1016/j.bmcl.2017.08.016
PMID: 28818446 		1
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50453821 EC50 38 nM High DOI: 10.1016/j.bmcl.2017.08.016
PMID: 28818446 		1