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BDBM50460767

E3L057011
Internal ID: BDB057011
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057011/BDB057011.sdf
Basic Properties
Compound ID
E3L057011
Internal ID
BDB057011
Molecular formula
C18H22N8OS
Molecular weight
398.496000
Exact mass
398.163728
XLogP
2.4421
TPSA
107.2600
HBA / HBD
8 / 3
Rotatable bonds
8
Heavy atoms / rings
28 / 4
Activity summary
IC50 < 4.00000000 nM
1 activity record(s) imported
InChIKey
RHAMYMXUVZEEJR-UHFFFAOYSA-N
SMILES
CCN(CCO)Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1
Aliases
BDBM50460767 (preferred) 2-[ethyl-[[5-[[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl]amino]ethanol (source_name) BDBM50460767 (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:BDBM50460767 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460767 Open - 10.1016/j.bmcl.2018.02.037 PMID: 29545102
PubChem CID145967951 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready CCN(CCO)Cc1cc(Nc2nc(C)cn3c(-c4cn[nH]c4)cnc23)sn1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057011/BDB057011.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057011/BDB057011.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057011/BDB057011.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057011/BDB057011.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057011/BDB057011.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50460767 IC50 <4 nM Very high DOI: 10.1016/j.bmcl.2018.02.037
PMID: 29545102 		1