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BDBM50460775

E3L057019
Internal ID: BDB057019
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB057019/BDB057019.sdf
Basic Properties
Compound ID
E3L057019
Internal ID
BDB057019
Molecular formula
C20H18N8S
Molecular weight
402.487000
Exact mass
402.137514
XLogP
3.9221
TPSA
96.6800
HBA / HBD
7 / 2
Rotatable bonds
5
Heavy atoms / rings
29 / 5
Activity summary
IC50 < 4.00000000 nM
1 activity record(s) imported
InChIKey
YRBTWWVMRDALFA-UHFFFAOYSA-N
SMILES
Cc1ccnc(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)c1
Aliases
BDBM50460775 (preferred) N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-3-[(4-methyl-2-pyridinyl)methyl]-1,2-thiazol-5-amine (source_name) BDBM50460775 (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:BDBM50460775 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50460775 Open - 10.1016/j.bmcl.2018.02.037 PMID: 29545102
PubChem CID25145714 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready Cc1ccnc(Cc2cc(Nc3nc(C)cn4c(-c5cn[nH]c5)cnc34)sn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB057019/BDB057019.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB057019/BDB057019.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB057019/BDB057019.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB057019/BDB057019.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB057019/BDB057019.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50460775 IC50 <4 nM Very high DOI: 10.1016/j.bmcl.2018.02.037
PMID: 29545102 		1