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BDBM50382012

E3L054567
Internal ID: BDB054567
Activity data available Local docking-ready structure
Dock with O14965
Structure
/e3_file/ligand_db/generated/BDB054567/BDB054567.sdf
Basic Properties
Compound ID
E3L054567
Internal ID
BDB054567
Molecular formula
C30H35N9O2S
Molecular weight
585.738000
Exact mass
585.263442
XLogP
4.6582
TPSA
114.5000
HBA / HBD
9 / 2
Rotatable bonds
10
Heavy atoms / rings
42 / 6
Activity summary
IC50 unknown 57.00000000 nM
1 activity record(s) imported
InChIKey
GANVFRXETVPEAB-UHFFFAOYSA-N
SMILES
COc1cccc(CNC(=O)Cn2cc(-c3cnc4c(Nc5cc(CN6CCCC(C)C6)ns5)nc(C)cn34)cn2)c1
Aliases
BDBM50382012 (preferred) N-[(3-methoxyphenyl)methyl]-2-[4-[6-methyl-8-[[3-[(3-methylpiperidin-1-yl)methyl]-1,2-thiazol-5-yl]amino]imidazo[1,2-a]pyrazin-3-yl]pyrazol-1-yl]acetamide (source_name) BDBM50382012 (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:BDBM50382012 medium
; target=Aurora kinase A
Sources and Literature
Source Source ID Source URL Download URL DOI / PMID
BindingDB BDBM50382012 Open - 10.1016/j.bmcl.2012.03.051 PMID: 22503250
PubChem CID44177840 Open -
Structure Files
Kind Format Status Docking use File / link Preparation note
canonical_2d SMILES raw Docking-ready COc1cccc(CNC(=O)Cn2cc(-c3cnc4c(Nc5cc(CN6CCCC(C)C6)ns5)nc(C)cn34)cn2)c1 keep_bindingdb_unique
generated_3d SDF prepared Docking-ready public/e3_file/ligand_db/generated/BDB054567/BDB054567.sdf Generated from canonical SMILES
generated_3d MOL2 prepared Docking-ready public/e3_file/ligand_db/generated/BDB054567/BDB054567.mol2 Generated from canonical SMILES
docking_ready PDBQT prepared Docking-ready public/e3_file/ligand_db/generated/BDB054567/BDB054567.pdbqt Generated from canonical SMILES
image PNG prepared Reference public/e3_file/ligand_db/generated/BDB054567/BDB054567.png Generated from canonical SMILES
image SVG prepared Reference public/e3_file/ligand_db/generated/BDB054567/BDB054567.svg Generated from canonical SMILES
Activity
Target Source Assay Result Potency Literature Records
Aurora kinase A
O14965
E3 ligase component 		BindingDB:BDBM50382012 IC50 57 nM High DOI: 10.1016/j.bmcl.2012.03.051
PMID: 22503250 		1