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BDBM50277638 CHEMBL482779::N-(4-(4-(5-methyl-1H-pyrazol-3-ylamino)-6-(piperazin-1-yl)pyrimidin-2-ylthio)phenyl)propionamide

SMILES: CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCNCC2)cc1

InChI Key: InChIKey=BRVRJAZHVITNIF-UHFFFAOYSA-N

Data: 2 KI  2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50277638   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50277638
PNG
(CHEMBL482779 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCNCC2)cc1
Show InChI InChI=1S/C21H26N8OS/c1-3-20(30)23-15-4-6-16(7-5-15)31-21-25-17(24-18-12-14(2)27-28-18)13-19(26-21)29-10-8-22-9-11-29/h4-7,12-13,22H,3,8-11H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)
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Article
PubMed
3.70n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-A by coupled assay


Bioorg Med Chem Lett 19: 3586-92 (2009)

More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50277638
PNG
(CHEMBL482779 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCNCC2)cc1
Show InChI InChI=1S/C21H26N8OS/c1-3-20(30)23-15-4-6-16(7-5-15)31-21-25-17(24-18-12-14(2)27-28-18)13-19(26-21)29-10-8-22-9-11-29/h4-7,12-13,22H,3,8-11H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)
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Article
PubMed
18n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd

Curated by ChEMBL


Assay Description
Inhibition of Aurora-B


Bioorg Med Chem Lett 19: 3586-92 (2009)

More data for this
Ligand-Target Pair
Aurora kinase B/Inner centromere protein


(Homo sapiens (Human))
BDBM50277638
PNG
(CHEMBL482779 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCNCC2)cc1
Show InChI InChI=1S/C21H26N8OS/c1-3-20(30)23-15-4-6-16(7-5-15)31-21-25-17(24-18-12-14(2)27-28-18)13-19(26-21)29-10-8-22-9-11-29/h4-7,12-13,22H,3,8-11H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)
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Article
PubMed
n/an/a 18n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of aurora B kinase


J Med Chem 52: 2629-51 (2009)

Checked by Author
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase Aurora


(Homo sapiens (human))
BDBM50277638
PNG
(CHEMBL482779 | N-(4-(4-(5-methyl-1H-pyrazol-3-ylam...)
Show SMILES CCC(=O)Nc1ccc(Sc2nc(Nc3cc(C)n[nH]3)cc(n2)N2CCNCC2)cc1
Show InChI InChI=1S/C21H26N8OS/c1-3-20(30)23-15-4-6-16(7-5-15)31-21-25-17(24-18-12-14(2)27-28-18)13-19(26-21)29-10-8-22-9-11-29/h4-7,12-13,22H,3,8-11H2,1-2H3,(H,23,30)(H2,24,25,26,27,28)
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

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PC sid
UniChem

Patents


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Article
PubMed
n/an/a 3.70n/an/an/an/an/an/a



Vertex Pharmaceuticals (Europe) Ltd.

Curated by ChEMBL


Assay Description
Inhibition of aurora A kinase


J Med Chem 52: 2629-51 (2009)

Checked by Author
More data for this
Ligand-Target Pair