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Gsk-2646264

E3L057371
Internal ID: BDB057371
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057371/BDB057371.sdf
Basic Properties
Compound ID
E3L057371
Internal ID
BDB057371
Molecular formula
C24H26N2O2
Molecular weight
374.484000
Exact mass
374.199428
XLogP
4.3328
TPSA
43.3800
HBA / HBD
4 / 1
Rotatable bonds
5
Heavy atoms / rings
28 / 4
Activity summary
IC50 < 50119.00000000 nM
1 activity record(s) imported
InChIKey
KYANYGKXMNYFBX-UHFFFAOYSA-N
SMILES
COc1cccc(OCc2cc(C)ccn2)c1-c1ccc2c(c1)CCNCC2
Aliases
BDBM50467630 (preferred) Gsk-2646264 (source_name) BDBM50467630 (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:BDBM50467630 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50467630 Open - 10.1016/j.bmcl.2018.09.022 PMID: 30249354
PubChem CID60194098 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(OCc2cc(C)ccn2)c1-c1ccc2c(c1)CCNCC2 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057371/BDB057371.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057371/BDB057371.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057371/BDB057371.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057371/BDB057371.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057371/BDB057371.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50467630 IC50 <50119 nM Uncertain DOI: 10.1016/j.bmcl.2018.09.022
PMID: 30249354 		1