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Compile Data Set for Download or QSAR

Found 12 hits of ic50 for monomerid = 50446451   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446451
PNG
(CHEMBL3109945)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncn3C)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
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n/an/a 3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length MPS1 expressed in recombinant baculovirus infected Sf9 insect cells using 5FAM-DHTGFLTEYVATRCONH2 as substrate after ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446451
PNG
(CHEMBL3109945)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncn3C)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
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n/an/a 3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal 6XHis-tagged/GST-tagged full length human MPS1 expressed in recombinant baculovirus infected sf9 insect cells using 5FAM-DHT...


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446451
PNG
(CHEMBL3109945)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncn3C)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
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n/an/a 43n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of wild type Myc-ectopic MPS1 (unknown origin) expressed in human HCT116 cells assessed as autophosphorylation at Thr33/Ser37 after 2 hrs ...


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446451
PNG
(CHEMBL3109945)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncn3C)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
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n/an/a 43n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of Myc-tagged wild type MPS1 autophosphorylation in human HCT116 cells after 2 hrs in presence of proteosome inhibitor MG132


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50446451
PNG
(CHEMBL3109945)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncn3C)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
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n/an/a<1.00E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50446451
PNG
(CHEMBL3109945)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncn3C)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
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n/an/a<1.00E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (Human))
BDBM50446451
PNG
(CHEMBL3109945)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncn3C)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
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n/an/a<1.00E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19 (unknown origin)


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50446451
PNG
(CHEMBL3109945)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncn3C)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
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n/an/a<1.00E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(Homo sapiens (Human))
BDBM50446451
PNG
(CHEMBL3109945)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncn3C)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
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n/an/a<1.00E+3n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2 (unknown origin)


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))
BDBM50446451
PNG
(CHEMBL3109945)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncn3C)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
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n/an/a>4.00E+4n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal His-tagged Aurora A (unknown origin) using 5FAM-LRRASLG-CONH2 as substrate after 60 mins by fluorescence assay


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50446451
PNG
(CHEMBL3109945)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncn3C)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of full length CDK2/Cyclin A (unknown origin) using 5FAMQSPKKG-CONH2 as substrate after 60 mins by fluorescence assay


J Med Chem 56: 10045-65 (2013)


Article DOI: 10.1021/jm401395s
BindingDB Entry DOI: 10.7270/Q2JM2C4W
More data for this
Ligand-Target Pair
Cyclin-A2/Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50446451
PNG
(CHEMBL3109945)
Show SMILES Cn1cc(cn1)-c1cc2cnc(Nc3ccc(cc3Cl)-c3cncn3C)cc2n1C(=O)OC(C)(C)C
Show InChI InChI=1S/C26H26ClN7O2/c1-26(2,3)36-25(35)34-21(18-12-30-33(5)14-18)9-17-11-29-24(10-22(17)34)31-20-7-6-16(8-19(20)27)23-13-28-15-32(23)4/h6-15H,1-5H3,(H,29,31)
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n/an/a>1.00E+5n/an/an/an/an/an/a



The Institute of Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human full length recombinant His-tagged CDK2/CyclinA expressed in baculovirus using 5FAMQSPKKG-CONH2 as substrate after 60 mins


J Med Chem 59: 3671-88 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01811
BindingDB Entry DOI: 10.7270/Q2DZ0B6T
More data for this
Ligand-Target Pair