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Compile Data Set for Download or QSAR

Found 13 hits Enz. Inhib. hit(s) with all data for assayid = 11 entry = 50045255   
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))
BDBM50386816
PNG
(CHEMBL2047943)
Show SMILES Cc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1
Show InChI InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)
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n/an/a 1.80n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50433903
PNG
(CHEMBL2380586)
Show SMILES Cn1cc(cn1)-c1cc2[nH]nc(-c3cccc(c3)S(N)(=O)=O)c2cc1NC1CCCCC1
Show InChI InChI=1S/C23H26N6O2S/c1-29-14-16(13-25-29)19-11-22-20(12-21(19)26-17-7-3-2-4-8-17)23(28-27-22)15-6-5-9-18(10-15)32(24,30)31/h5-6,9-14,17,26H,2-4,7-8H2,1H3,(H,27,28)(H2,24,30,31)
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n/an/a 10n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50446445
PNG
(CHEMBL2140523)
Show SMILES COc1cc(OC2CCN(C)CC2)ccc1Nc1ncc2n(C)c(=O)n(C3CCCC3)c2n1
Show InChI InChI=1S/C24H32N6O3/c1-28-12-10-17(11-13-28)33-18-8-9-19(21(14-18)32-3)26-23-25-15-20-22(27-23)30(24(31)29(20)2)16-6-4-5-7-16/h8-9,14-17H,4-7,10-13H2,1-3H3,(H,25,26,27)
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n/an/a 35n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50053315
PNG
(CHEMBL3330411)
Show SMILES COc1cc(ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1)N1CCC(O)CC1
Show InChI InChI=1S/C27H32N6O4S/c1-17(2)38(35,36)24-7-5-4-6-22(24)29-26-20-10-13-28-25(20)31-27(32-26)30-21-9-8-18(16-23(21)37-3)33-14-11-19(34)12-15-33/h4-10,13,16-17,19,34H,11-12,14-15H2,1-3H3,(H3,28,29,30,31,32)
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n/an/a 370n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50053311
PNG
(CHEMBL3330239)
Show SMILES NS(=O)(=O)c1cccc(c1)-c1n[nH]c2cccc(Cl)c12
Show InChI InChI=1S/C13H10ClN3O2S/c14-10-5-2-6-11-12(10)13(17-16-11)8-3-1-4-9(7-8)20(15,18)19/h1-7H,(H,16,17)(H2,15,18,19)
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n/an/a 1.80E+3n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50024294
PNG
(SP-600125)
Show SMILES Oc1c2cccc3N=Nc(c23)c2ccccc12 |c:7|
Show InChI InChI=1S/C14H8N2O/c17-14-9-5-2-1-4-8(9)13-12-10(14)6-3-7-11(12)15-16-13/h1-7,17H
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n/an/a 2.50E+3n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50053310
PNG
(CHEMBL3330238)
Show SMILES NS(=O)(=O)c1cccc(c1)-c1n[nH]c2ccccc12
Show InChI InChI=1S/C13H11N3O2S/c14-19(17,18)10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15-16-13/h1-8H,(H,15,16)(H2,14,17,18)
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n/an/a 2.60E+3n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50053307
PNG
(CHEMBL3330412)
Show SMILES N#Cc1ccc2c(\C=C\c3ccncc3)n[nH]c2c1
Show InChI InChI=1S/C15H10N4/c16-10-12-1-3-13-14(18-19-15(13)9-12)4-2-11-5-7-17-8-6-11/h1-9H,(H,18,19)/b4-2+
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n/an/a 5.00E+3n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50053309
PNG
(CHEMBL315708)
Show SMILES c1ccc(cc1)-c1[nH]nc2ccccc12
Show InChI InChI=1S/C13H10N2/c1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)14-15-13/h1-9H,(H,14,15)
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PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50053308
PNG
(CHEMBL3330413)
Show SMILES O=Cc1ccc2c(n[nH]c2c1)-c1cccnc1
Show InChI InChI=1S/C13H9N3O/c17-8-9-3-4-11-12(6-9)15-16-13(11)10-2-1-5-14-7-10/h1-8H,(H,15,16)
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PubMed
n/an/a 1.20E+4n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50053313
PNG
(CHEMBL3330241 | US11370770, Compound 6h)
Show SMILES NC(=O)c1cccc(c1)-c1n[nH]c2cccc(Cl)c12
Show InChI InChI=1S/C14H10ClN3O/c15-10-5-2-6-11-12(10)13(18-17-11)8-3-1-4-9(7-8)14(16)19/h1-7H,(H2,16,19)(H,17,18)
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n/an/a 1.70E+4n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50053312
PNG
(CHEMBL3330240)
Show SMILES NS(=O)(=O)c1ccc(cc1)-c1n[nH]c2cccc(Cl)c12
Show InChI InChI=1S/C13H10ClN3O2S/c14-10-2-1-3-11-12(10)13(17-16-11)8-4-6-9(7-5-8)20(15,18)19/h1-7H,(H,16,17)(H2,15,18,19)
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n/an/a 1.80E+4n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair
Dual specificity protein kinase TTK


(Homo sapiens (Human))
BDBM50053314
PNG
(CHEMBL3330242)
Show SMILES NCc1cccc(c1)-c1n[nH]c2cccc(Cl)c12
Show InChI InChI=1S/C14H12ClN3/c15-11-5-2-6-12-13(11)14(18-17-12)10-4-1-3-9(7-10)8-16/h1-7H,8,16H2,(H,17,18)
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n/an/a>5.00E+4n/an/an/an/an/an/a



University Health Network

Curated by ChEMBL


Assay Description
Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay


Bioorg Med Chem 22: 4968-97 (2014)


Article DOI: 10.1016/j.bmc.2014.06.027
BindingDB Entry DOI: 10.7270/Q2K35WB2
More data for this
Ligand-Target Pair