Compile Data Set for Download or QSAR

Found 938 hits with Last Name = 'prechtl' and Initial = 's'   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228279 (US9555022, Example 02.17) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)N1CC2(COC2)C1 Show InChI InChI=1S/C33H29FN6O4/c1-43-28-15-23(31(42)39-17-33(18-39)19-44-20-33)6-12-27(28)36-32-37-29-13-7-24(16-40(29)38-32)22-4-10-26(11-5-22)35-30(41)14-21-2-8-25(34)9-3-21/h2-13,15-16H,14,17-20H2,1H3,(H,35,41)(H,36,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.100	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228278 (US9555022, Example 02.16) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)N1C[C@@H]2C[C@H]1CO2 |r,TLB:35:37:43.42:40| Show InChI InChI=1S/C33H29FN6O4/c1-43-29-15-22(32(42)39-18-27-16-26(39)19-44-27)6-12-28(29)36-33-37-30-13-7-23(17-40(30)38-33)21-4-10-25(11-5-21)35-31(41)14-20-2-8-24(34)9-3-20/h2-13,15,17,26-27H,14,16,18-19H2,1H3,(H,35,41)(H,36,38)/t26-,27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.150	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228270 (US9555022, Example 02.09) Show SMILES Fc1ccc(CC(=O)Nc2ccc(cc2)-c2ccc3nc(Nc4ccc(cc4OCC(F)(F)F)C(=O)N4CCOCC4)nn3c2)cc1 Show InChI InChI=1S/C33H28F4N6O4/c34-25-7-1-21(2-8-25)17-30(44)38-26-9-3-22(4-10-26)24-6-12-29-40-32(41-43(29)19-24)39-27-11-5-23(18-28(27)47-20-33(35,36)37)31(45)42-13-15-46-16-14-42/h1-12,18-19H,13-17,20H2,(H,38,44)(H,39,41)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542581 (CHEMBL4642174) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)nc(Cc3ccccc3)cn12 Show InChI InChI=1S/C27H26F3N5O/c1-17-13-19(7-10-22(17)26(36)34-20-8-9-20)23-15-32-25-24(31-12-11-27(28,29)30)33-21(16-35(23)25)14-18-5-3-2-4-6-18/h2-7,10,13,15-16,20H,8-9,11-12,14H2,1H3,(H,31,33)(H,34,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.200	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM258444 (US9512130, 2) Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 stainin...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM259464 (US9512126, 1) Show SMILES COc1ccc(cc1F)C(=C)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1 Show InChI InChI=1S/C29H27F4N5O2/c1-16-12-19(4-8-21(16)28(39)36-20-6-7-20)25-15-35-27-24(34-11-10-29(31,32)33)14-23(37-38(25)27)17(2)18-5-9-26(40-3)22(30)13-18/h4-5,8-9,12-15,20,34H,2,6-7,10-11H2,1,3H3,(H,36,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 stainin...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542592 (CHEMBL4645348) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NC[C@H]3C[C@@](C)(O)C3)cc(Oc3cccnc3)nn12 |r,wU:22.25,20.21,(40.14,-23.11,;39.36,-21.78,;37.82,-21.79,;37.05,-20.46,;37.81,-19.13,;39.34,-19.12,;40.12,-20.45,;41.66,-20.44,;42.44,-21.77,;42.43,-19.1,;43.97,-19.09,;45.3,-19.85,;45.3,-18.31,;35.51,-20.47,;34.6,-19.23,;33.13,-19.71,;33.14,-21.25,;32.01,-22.27,;30.54,-21.8,;29.4,-22.83,;27.93,-22.36,;26.56,-23.06,;25.86,-21.68,;24.36,-22.08,;24.76,-20.59,;27.24,-20.99,;32.33,-23.78,;33.79,-24.25,;34.11,-25.76,;32.97,-26.79,;31.51,-26.31,;30.36,-27.35,;30.69,-28.85,;32.16,-29.33,;33.3,-28.29,;34.94,-23.22,;34.61,-21.72,)| Show InChI InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)24-16-31-26-23(30-14-18-12-28(2,36)13-18)11-25(33-34(24)26)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)/t18-,28+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542591 (CHEMBL4640247) Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)n3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c(F)c1F Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)18-13-34-37-21(33-10-9-27(30,31)32)12-22(36-25(18)37)40-20-8-7-19(39-2)23(28)24(20)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.400	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 stainin...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM259464 (US9512126, 1) Show SMILES COc1ccc(cc1F)C(=C)c1cc(NCCC(F)(F)F)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1 Show InChI InChI=1S/C29H27F4N5O2/c1-16-12-19(4-8-21(16)28(39)36-20-6-7-20)25-15-35-27-24(34-11-10-29(31,32)33)14-23(37-38(25)27)17(2)18-5-9-26(40-3)22(30)13-18/h4-5,8-9,12-15,20,34H,2,6-7,10-11H2,1,3H3,(H,36,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329340 ((2R)—N-{4-[2-({4-[(3-fluoroazetidin-1-yl)carb...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)C(=O)N1CC(F)C1 |r| Show InChI InChI=1S/C32H28F2N6O3/c1-19(20-3-9-24(33)10-4-20)30(41)35-26-11-5-21(6-12-26)23-8-14-29-37-32(38-40(29)16-23)36-27-13-7-22(15-28(27)43-2)31(42)39-17-25(34)18-39/h3-16,19,25H,17-18H2,1-2H3,(H,35,41)(H,36,38)/t19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542583 (CHEMBL4634949) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)nc(Oc3ccccc3)cn12 Show InChI InChI=1S/C26H24F3N5O2/c1-16-13-17(7-10-20(16)25(35)32-18-8-9-18)21-14-31-24-23(30-12-11-26(27,28)29)33-22(15-34(21)24)36-19-5-3-2-4-6-19/h2-7,10,13-15,18H,8-9,11-12H2,1H3,(H,30,33)(H,32,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542592 (CHEMBL4645348) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NC[C@H]3C[C@@](C)(O)C3)cc(Oc3cccnc3)nn12 |r,wU:22.25,20.21,(40.14,-23.11,;39.36,-21.78,;37.82,-21.79,;37.05,-20.46,;37.81,-19.13,;39.34,-19.12,;40.12,-20.45,;41.66,-20.44,;42.44,-21.77,;42.43,-19.1,;43.97,-19.09,;45.3,-19.85,;45.3,-18.31,;35.51,-20.47,;34.6,-19.23,;33.13,-19.71,;33.14,-21.25,;32.01,-22.27,;30.54,-21.8,;29.4,-22.83,;27.93,-22.36,;26.56,-23.06,;25.86,-21.68,;24.36,-22.08,;24.76,-20.59,;27.24,-20.99,;32.33,-23.78,;33.79,-24.25,;34.11,-25.76,;32.97,-26.79,;31.51,-26.31,;30.36,-27.35,;30.69,-28.85,;32.16,-29.33,;33.3,-28.29,;34.94,-23.22,;34.61,-21.72,)| Show InChI InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)24-16-31-26-23(30-14-18-12-28(2,36)13-18)11-25(33-34(24)26)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)/t18-,28+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542591 (CHEMBL4640247) Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)n3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c(F)c1F Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)18-13-34-37-21(33-10-9-27(30,31)32)12-22(36-25(18)37)40-20-8-7-19(39-2)23(28)24(20)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542581 (CHEMBL4642174) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)nc(Cc3ccccc3)cn12 Show InChI InChI=1S/C27H26F3N5O/c1-17-13-19(7-10-22(17)26(36)34-20-8-9-20)23-15-32-25-24(31-12-11-27(28,29)30)33-21(16-35(23)25)14-18-5-3-2-4-6-18/h2-7,10,13,15-16,20H,8-9,11-12,14H2,1H3,(H,31,33)(H,34,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.5	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50512456 (CHEMBL4469414) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3C[C@@](C)(O)C3)cc(Oc3cccnc3)nc12 |r,wU:20.21,22.25,(48.46,-32.37,;49.53,-31.26,;49.1,-29.78,;50.17,-28.67,;51.66,-29.03,;52.09,-30.5,;51.03,-31.63,;51.46,-33.1,;50.39,-34.22,;52.95,-33.47,;54.02,-32.36,;55.49,-31.92,;54.38,-30.85,;49.74,-27.2,;50.69,-25.98,;49.82,-24.7,;48.34,-25.14,;47.04,-24.33,;47.09,-22.79,;45.78,-21.98,;44.42,-22.71,;43.98,-24.18,;42.51,-23.74,;41.01,-23.33,;41.41,-24.82,;42.95,-22.26,;45.69,-25.06,;45.64,-26.6,;44.29,-27.33,;44.25,-28.87,;42.89,-29.59,;42.85,-31.13,;44.16,-31.94,;45.52,-31.2,;45.56,-29.66,;46.95,-27.4,;48.29,-26.68,)| Show InChI InChI=1S/C28H30N6O3/c1-17-10-19(5-8-22(17)27(35)32-20-6-7-20)23-16-31-34-24(30-14-18-12-28(2,36)13-18)11-25(33-26(23)34)37-21-4-3-9-29-15-21/h3-5,8-11,15-16,18,20,30,36H,6-7,12-14H2,1-2H3,(H,32,35)/t18-,28+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM259482 (US9512126, 23) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(nn12)C1(CC1)c1cc(F)ccc1O Show InChI InChI=1S/C29H27F4N5O2/c1-16-12-17(2-6-20(16)27(40)36-19-4-5-19)23-15-35-26-22(34-11-10-29(31,32)33)14-25(37-38(23)26)28(8-9-28)21-13-18(30)3-7-24(21)39/h2-3,6-7,12-15,19,34,39H,4-5,8-11H2,1H3,(H,36,40)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.600	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM258444 (US9512130, 2) Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM259482 (US9512126, 23) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnc2c(NCCC(F)(F)F)cc(nn12)C1(CC1)c1cc(F)ccc1O Show InChI InChI=1S/C29H27F4N5O2/c1-16-12-17(2-6-20(16)27(40)36-19-4-5-19)23-15-35-26-22(34-11-10-29(31,32)33)14-25(37-38(23)26)28(8-9-28)21-13-18(30)3-7-24(21)39/h2-3,6-7,12-15,19,34,39H,4-5,8-11H2,1H3,(H,36,40)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.900	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228273 (US9555022, Example 02.11) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)N1CCOC1=O Show InChI InChI=1S/C30H25FN6O4/c1-40-26-17-24(36-14-15-41-30(36)39)11-12-25(26)33-29-34-27-13-6-21(18-37(27)35-29)20-4-9-23(10-5-20)32-28(38)16-19-2-7-22(31)8-3-19/h2-13,17-18H,14-16H2,1H3,(H,32,38)(H,33,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM329342 ((2R)-2-(4-fluorophenyl)-N-[4-(2-{[2-methoxy-4-(2-o...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)[C@H](C)c2ccc(F)cc2)cc1)N1CCOC1=O |r| Show InChI InChI=1S/C31H27FN6O4/c1-19(20-3-8-23(32)9-4-20)29(39)33-24-10-5-21(6-11-24)22-7-14-28-35-30(36-38(28)18-22)34-26-13-12-25(17-27(26)41-2)37-15-16-42-31(37)40/h3-14,17-19H,15-16H2,1-2H3,(H,33,39)(H,34,36)/t19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM258444 (US9512130, 2) Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542591 (CHEMBL4640247) Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)n3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)c3n2)c(F)c1F Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)18-13-34-37-21(33-10-9-27(30,31)32)12-22(36-25(18)37)40-20-8-7-19(39-2)23(28)24(20)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228362 (US9555022, Example 04.28) Show SMILES Cc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1)C(=O)N1CC2(COC2)C1 Show InChI InChI=1S/C33H29FN6O3/c1-21-14-25(31(42)39-17-33(18-39)19-43-20-33)8-12-28(21)36-32-37-29-13-9-26(16-40(29)38-32)23-4-6-24(7-5-23)30(41)35-15-22-2-10-27(34)11-3-22/h2-14,16H,15,17-20H2,1H3,(H,35,41)(H,36,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228370 (US9555022, Example 04.35) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(F)cc1)C(=O)N1CC(F)C1 Show InChI InChI=1S/C31H26F2N6O3/c1-42-27-14-22(30(41)38-17-25(33)18-38)8-12-26(27)35-31-36-28-13-9-23(16-39(28)37-31)20-4-6-21(7-5-20)29(40)34-15-19-2-10-24(32)11-3-19/h2-14,16,25H,15,17-18H2,1H3,(H,34,40)(H,35,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228381 (US9555022, Example 08.01) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(C(=O)NCc2ccc(F)cc2)c(Cl)c1)C(=O)N1CCOCC1 Show InChI InChI=1S/C32H28ClFN6O4/c1-43-28-17-22(31(42)39-12-14-44-15-13-39)5-10-27(28)36-32-37-29-11-6-23(19-40(29)38-32)21-4-9-25(26(33)16-21)30(41)35-18-20-2-7-24(34)8-3-20/h2-11,16-17,19H,12-15,18H2,1H3,(H,35,41)(H,36,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50512459 (CHEMBL4581793) Show SMILES O=C(Cc1ccccc1)Nc1ccc(cc1)-c1ccc2nc(Nc3ccccc3C#N)nn2c1 Show InChI InChI=1S/C27H20N6O/c28-17-21-8-4-5-9-24(21)30-27-31-25-15-12-22(18-33(25)32-27)20-10-13-23(14-11-20)29-26(34)16-19-6-2-1-3-7-19/h1-15,18H,16H2,(H,29,34)(H,30,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542558 (CHEMBL4646772) Show SMILES O=C(NCc1ccccc1)c1ccc(cc1)-c1ccc2nc(Nc3ccccc3C#N)nn2c1 Show InChI InChI=1S/C27H20N6O/c28-16-22-8-4-5-9-24(22)30-27-31-25-15-14-23(18-33(25)32-27)20-10-12-21(13-11-20)26(34)29-17-19-6-2-1-3-7-19/h1-15,18H,17H2,(H,29,34)(H,30,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50542559 (CHEMBL4635693) Show SMILES Fc1ccc(CC(=O)Nc2ccc(cc2)-c2ccc3nc(Nc4ccccc4C#N)nn3c2)cc1 Show InChI InChI=1S/C27H19FN6O/c28-22-10-5-18(6-11-22)15-26(35)30-23-12-7-19(8-13-23)21-9-14-25-32-27(33-34(25)17-21)31-24-4-2-1-3-20(24)16-29/h1-14,17H,15H2,(H,30,35)(H,31,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228261 (US9555022, Example 02.01) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)N1CCOCC1 Show InChI InChI=1S/C32H29FN6O4/c1-42-28-19-23(31(41)38-14-16-43-17-15-38)6-12-27(28)35-32-36-29-13-7-24(20-39(29)37-32)22-4-10-26(11-5-22)34-30(40)18-21-2-8-25(33)9-3-21/h2-13,19-20H,14-18H2,1H3,(H,34,40)(H,35,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	<1	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated ...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228371 (US9555022, Example 05.01) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(Cl)cc1)C(=O)N1CCOCC1 Show InChI InChI=1S/C32H29ClN6O4/c1-42-28-18-24(31(41)38-14-16-43-17-15-38)8-12-27(28)35-32-36-29-13-9-25(20-39(29)37-32)22-4-6-23(7-5-22)30(40)34-19-21-2-10-26(33)11-3-21/h2-13,18,20H,14-17,19H2,1H3,(H,34,40)(H,35,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228372 (US9555022, Example 05.02) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(cc1)C(=O)NCc1ccc(C)cc1)C(=O)N1CCOCC1 Show InChI InChI=1S/C33H32N6O4/c1-22-3-5-23(6-4-22)20-34-31(40)25-9-7-24(8-10-25)27-12-14-30-36-33(37-39(30)21-27)35-28-13-11-26(19-29(28)42-2)32(41)38-15-17-43-18-16-38/h3-14,19,21H,15-18,20H2,1-2H3,(H,34,40)(H,35,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228373 (US9555022, Example 06.01) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(C(=O)NCc2ccc(F)cc2)c(F)c1)C(=O)N1CCOCC1 Show InChI InChI=1S/C32H28F2N6O4/c1-43-28-17-22(31(42)39-12-14-44-15-13-39)5-10-27(28)36-32-37-29-11-6-23(19-40(29)38-32)21-4-9-25(26(34)16-21)30(41)35-18-20-2-7-24(33)8-3-20/h2-11,16-17,19H,12-15,18H2,1H3,(H,35,41)(H,36,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228377 (US9555022, Example 06.02) Show SMILES COc1cc(CN2CCOCC2)ccc1Nc1nc2ccc(cn2n1)-c1ccc(C(=O)NCc2ccc(F)cc2)c(F)c1 Show InChI InChI=1S/C32H30F2N6O3/c1-42-29-16-22(19-39-12-14-43-15-13-39)4-10-28(29)36-32-37-30-11-6-24(20-40(30)38-32)23-5-9-26(27(34)17-23)31(41)35-18-21-2-7-25(33)8-3-21/h2-11,16-17,20H,12-15,18-19H2,1H3,(H,35,41)(H,36,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228378 (US9555022, Example 07.01) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(C(=O)NCc2ccc(F)cc2)c(C)c1)C(=O)N1CCOCC1 Show InChI InChI=1S/C33H31FN6O4/c1-21-17-23(5-10-27(21)31(41)35-19-22-3-8-26(34)9-4-22)25-7-12-30-37-33(38-40(30)20-25)36-28-11-6-24(18-29(28)43-2)32(42)39-13-15-44-16-14-39/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,35,41)(H,36,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228383 (US9555022, Example 09.01) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(C(=O)NCc2ccc(F)cc2)c(OC)c1)C(=O)N1CCOCC1 Show InChI InChI=1S/C33H31FN6O5/c1-43-28-17-22(5-10-26(28)31(41)35-19-21-3-8-25(34)9-4-21)24-7-12-30-37-33(38-40(30)20-24)36-27-11-6-23(18-29(27)44-2)32(42)39-13-15-45-16-14-39/h3-12,17-18,20H,13-16,19H2,1-2H3,(H,35,41)(H,36,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228385 (US9555022, Example 10.01) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)c(F)c1)C(=O)N1CCOCC1 Show InChI InChI=1S/C32H28F2N6O4/c1-43-28-18-22(31(42)39-12-14-44-15-13-39)5-10-27(28)36-32-37-29-11-6-23(19-40(29)38-32)21-4-9-26(25(34)17-21)35-30(41)16-20-2-7-24(33)8-3-20/h2-11,17-19H,12-16H2,1H3,(H,35,41)(H,36,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228387 (US9555022, Example 11.02) Show SMILES CCOc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)nc1)C(=O)N1CCOCC1 Show InChI InChI=1S/C32H30FN7O4/c1-2-44-27-18-22(31(42)39-13-15-43-16-14-39)5-10-26(27)35-32-37-29-12-7-24(20-40(29)38-32)23-6-11-28(34-19-23)36-30(41)17-21-3-8-25(33)9-4-21/h3-12,18-20H,2,13-17H2,1H3,(H,35,38)(H,34,36,41)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228388 (US9555022, Example 12.01) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(C(=O)NCc2ccc(F)cc2F)c(C)c1)N1CCOC1=O Show InChI InChI=1S/C31H26F2N6O4/c1-18-13-19(4-8-24(18)29(40)34-16-20-3-6-22(32)14-25(20)33)21-5-10-28-36-30(37-39(28)17-21)35-26-9-7-23(15-27(26)42-2)38-11-12-43-31(38)41/h3-10,13-15,17H,11-12,16H2,1-2H3,(H,34,40)(H,35,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228390 (US9555022, Example 13.01) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(nc1)C(=O)NCc1ccc(F)cc1)C(=O)N1CC2(COC2)C1 Show InChI InChI=1S/C32H28FN7O4/c1-43-27-12-21(30(42)39-16-32(17-39)18-44-19-32)4-9-25(27)36-31-37-28-11-6-23(15-40(28)38-31)22-5-10-26(34-14-22)29(41)35-13-20-2-7-24(33)8-3-20/h2-12,14-15H,13,16-19H2,1H3,(H,35,41)(H,36,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228285 (US9555022, Example 02.21) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)NC1COC1 Show InChI InChI=1S/C31H27FN6O4/c1-41-27-15-21(30(40)34-25-17-42-18-25)6-12-26(27)35-31-36-28-13-7-22(16-38(28)37-31)20-4-10-24(11-5-20)33-29(39)14-19-2-8-23(32)9-3-19/h2-13,15-16,25H,14,17-18H2,1H3,(H,33,39)(H,34,40)(H,35,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228286 (US9555022, Example 02.22) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)N1CCC1 Show InChI InChI=1S/C31H27FN6O3/c1-41-27-18-22(30(40)37-15-2-16-37)7-13-26(27)34-31-35-28-14-8-23(19-38(28)36-31)21-5-11-25(12-6-21)33-29(39)17-20-3-9-24(32)10-4-20/h3-14,18-19H,2,15-17H2,1H3,(H,33,39)(H,34,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228287 (US9555022, Example 02.23) Show SMILES CCOc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)N1CC2(COC2)C1 Show InChI InChI=1S/C34H31FN6O4/c1-2-45-29-16-24(32(43)40-18-34(19-40)20-44-21-34)7-13-28(29)37-33-38-30-14-8-25(17-41(30)39-33)23-5-11-27(12-6-23)36-31(42)15-22-3-9-26(35)10-4-22/h3-14,16-17H,2,15,18-21H2,1H3,(H,36,42)(H,37,39)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228288 (US9555022, Example 02.24) Show SMILES CCOc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)N1CC(O)C1 Show InChI InChI=1S/C32H29FN6O4/c1-2-43-28-16-22(31(42)38-18-26(40)19-38)7-13-27(28)35-32-36-29-14-8-23(17-39(29)37-32)21-5-11-25(12-6-21)34-30(41)15-20-3-9-24(33)10-4-20/h3-14,16-17,26,40H,2,15,18-19H2,1H3,(H,34,41)(H,35,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228289 (US9555022, Example 02.25) Show SMILES CCOc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)NC1CCN(C)CC1 Show InChI InChI=1S/C35H36FN7O3/c1-3-46-31-21-25(34(45)38-29-16-18-42(2)19-17-29)8-14-30(31)39-35-40-32-15-9-26(22-43(32)41-35)24-6-12-28(13-7-24)37-33(44)20-23-4-10-27(36)11-5-23/h4-15,21-22,29H,3,16-20H2,1-2H3,(H,37,44)(H,38,45)(H,39,41)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228290 (US9555022, Example 02.26) Show SMILES Fc1ccc(CC(=O)Nc2ccc(cc2)-c2ccc3nc(Nc4ccc(cc4OCC(F)(F)F)C(=O)N4CC5(COC5)C4)nn3c2)cc1 Show InChI InChI=1S/C34H28F4N6O4/c35-25-7-1-21(2-8-25)13-30(45)39-26-9-3-22(4-10-26)24-6-12-29-41-32(42-44(29)15-24)40-27-11-5-23(14-28(27)48-20-34(36,37)38)31(46)43-16-33(17-43)18-47-19-33/h1-12,14-15H,13,16-20H2,(H,39,45)(H,40,42)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228291 (US9555022, Example 02.27) Show SMILES OC1CN(C1)C(=O)c1ccc(Nc2nc3ccc(cn3n2)-c2ccc(NC(=O)Cc3ccc(F)cc3)cc2)c(OCC(F)(F)F)c1 Show InChI InChI=1S/C32H26F4N6O4/c33-23-7-1-19(2-8-23)13-29(44)37-24-9-3-20(4-10-24)22-6-12-28-39-31(40-42(28)15-22)38-26-11-5-21(30(45)41-16-25(43)17-41)14-27(26)46-18-32(34,35)36/h1-12,14-15,25,43H,13,16-18H2,(H,37,44)(H,38,40)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228269 (US9555022, Example 02.08 | US9555022, Example 02.2...) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)N1CCN(C)CC1 Show InChI InChI=1S/C32H32FN7O2/c1-38-15-17-39(18-16-38)27-12-13-28(29(20-27)42-2)35-32-36-30-14-7-24(21-40(30)37-32)23-5-10-26(11-6-23)34-31(41)19-22-3-8-25(33)9-4-22/h3-14,20-21H,15-19H2,1-2H3,(H,34,41)(H,35,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228293 (US9555022, Example 02.29) Show SMILES Fc1ccc(CC(=O)Nc2ccc(cc2)-c2ccc3nc(Nc4ccc(cc4)C(=O)N4CCOCC4)nn3c2)cc1 Show InChI InChI=1S/C31H27FN6O3/c32-25-8-1-21(2-9-25)19-29(39)33-26-10-3-22(4-11-26)24-7-14-28-35-31(36-38(28)20-24)34-27-12-5-23(6-13-27)30(40)37-15-17-41-18-16-37/h1-14,20H,15-19H2,(H,33,39)(H,34,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228295 (US9555022, Example 02.30) Show SMILES FCCOc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)N1CC2(COC2)C1 Show InChI InChI=1S/C34H30F2N6O4/c35-13-14-46-29-16-24(32(44)41-18-34(19-41)20-45-21-34)5-11-28(29)38-33-39-30-12-6-25(17-42(30)40-33)23-3-9-27(10-4-23)37-31(43)15-22-1-7-26(36)8-2-22/h1-12,16-17H,13-15,18-21H2,(H,37,43)(H,38,40)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228296 (US9555022, Example 02.31) Show SMILES FC(F)COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)N1CCOCC1 Show InChI InChI=1S/C33H29F3N6O4/c34-25-7-1-21(2-8-25)17-31(43)37-26-9-3-22(4-10-26)24-6-12-30-39-33(40-42(30)19-24)38-27-11-5-23(18-28(27)46-20-29(35)36)32(44)41-13-15-45-16-14-41/h1-12,18-19,29H,13-17,20H2,(H,37,43)(H,38,40)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	<1	n/a	n/a	n/a	n/a	7.7	n/a
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nl of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9555022 (2017) BindingDB Entry DOI: 10.7270/Q25H7J86
					More data for this Ligand-Target Pair

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