Compile Data Set for Download or QSAR

Found 56 hits Enz. Inhib. hit(s) with all data for entry = 50009867   

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))	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	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					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	0.100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533129 (CHEMBL4526755) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3C[C@H](O)C3)cc(Oc3cccnc3)nc12 |r,wU:20.21,wD:22.24,(11.14,-42.46,;12.21,-41.35,;11.78,-39.87,;12.85,-38.76,;14.34,-39.12,;14.78,-40.59,;13.71,-41.71,;14.14,-43.19,;13.07,-44.31,;15.64,-43.56,;16.7,-42.44,;18.18,-42.01,;17.06,-40.94,;12.42,-37.28,;13.37,-36.07,;12.5,-34.79,;11.02,-35.23,;9.72,-34.42,;9.77,-32.88,;8.46,-32.07,;7.1,-32.8,;6.66,-34.28,;5.19,-33.83,;3.83,-34.56,;5.63,-32.36,;8.37,-35.15,;8.32,-36.69,;6.97,-37.42,;6.93,-38.96,;5.57,-39.68,;5.53,-41.22,;6.84,-42.03,;8.2,-41.29,;8.24,-39.75,;9.63,-37.49,;10.97,-36.76,)| Show InChI InChI=1S/C27H28N6O3/c1-16-9-18(4-7-22(16)27(35)31-19-5-6-19)23-15-30-33-24(29-13-17-10-20(34)11-17)12-25(32-26(23)33)36-21-3-2-8-28-14-21/h2-4,7-9,12,14-15,17,19-20,29,34H,5-6,10-11,13H2,1H3,(H,31,35)/t17-,20-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533129 (CHEMBL4526755) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3C[C@H](O)C3)cc(Oc3cccnc3)nc12 |r,wU:20.21,wD:22.24,(11.14,-42.46,;12.21,-41.35,;11.78,-39.87,;12.85,-38.76,;14.34,-39.12,;14.78,-40.59,;13.71,-41.71,;14.14,-43.19,;13.07,-44.31,;15.64,-43.56,;16.7,-42.44,;18.18,-42.01,;17.06,-40.94,;12.42,-37.28,;13.37,-36.07,;12.5,-34.79,;11.02,-35.23,;9.72,-34.42,;9.77,-32.88,;8.46,-32.07,;7.1,-32.8,;6.66,-34.28,;5.19,-33.83,;3.83,-34.56,;5.63,-32.36,;8.37,-35.15,;8.32,-36.69,;6.97,-37.42,;6.93,-38.96,;5.57,-39.68,;5.53,-41.22,;6.84,-42.03,;8.2,-41.29,;8.24,-39.75,;9.63,-37.49,;10.97,-36.76,)| Show InChI InChI=1S/C27H28N6O3/c1-16-9-18(4-7-22(16)27(35)31-19-5-6-19)23-15-30-33-24(29-13-17-10-20(34)11-17)12-25(32-26(23)33)36-21-3-2-8-28-14-21/h2-4,7-9,12,14-15,17,19-20,29,34H,5-6,10-11,13H2,1H3,(H,31,35)/t17-,20-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50183019 (CHEMBL3819210) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Oc3ccccc3)nc12 Show InChI InChI=1S/C28H30N6O3/c1-18-15-20(7-10-23(18)26(35)31-21-8-9-21)24-17-30-34-25(24)32-28(37-22-5-3-2-4-6-22)33-27(34)29-16-19-11-13-36-14-12-19/h2-7,10,15,17,19,21H,8-9,11-14,16H2,1H3,(H,31,35)(H,29,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50183019 (CHEMBL3819210) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(Oc3ccccc3)nc12 Show InChI InChI=1S/C28H30N6O3/c1-18-15-20(7-10-23(18)26(35)31-21-8-9-21)24-17-30-34-25(24)32-28(37-22-5-3-2-4-6-22)33-27(34)29-16-19-11-13-36-14-12-19/h2-7,10,15,17,19,21H,8-9,11-14,16H2,1H3,(H,31,35)(H,29,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.40	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					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	1.70	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					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	1.70	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533132 (CHEMBL4579057) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@@H]3CC[C@H](O)CC3)cc(Oc3cccnc3)nc12 |r,wU:20.21,23.25,(9.61,-13.4,;10.68,-12.29,;10.25,-10.82,;11.32,-9.7,;12.81,-10.07,;13.24,-11.54,;12.17,-12.66,;12.61,-14.14,;11.54,-15.25,;14.1,-14.51,;15.17,-13.39,;16.64,-12.95,;15.53,-11.89,;10.89,-8.23,;11.83,-7.02,;10.96,-5.74,;9.49,-6.18,;8.19,-5.37,;8.24,-3.83,;6.93,-3.02,;5.57,-3.75,;4.26,-2.93,;2.9,-3.66,;2.85,-5.2,;1.49,-5.92,;4.15,-6.01,;5.52,-5.29,;6.83,-6.1,;6.79,-7.64,;5.44,-8.37,;5.39,-9.91,;4.04,-10.63,;4,-12.17,;5.31,-12.98,;6.67,-12.24,;6.71,-10.7,;8.09,-8.44,;9.44,-7.71,)| Show InChI InChI=1S/C29H32N6O3/c1-18-13-20(6-11-24(18)29(37)33-21-7-8-21)25-17-32-35-26(31-15-19-4-9-22(36)10-5-19)14-27(34-28(25)35)38-23-3-2-12-30-16-23/h2-3,6,11-14,16-17,19,21-22,31,36H,4-5,7-10,15H2,1H3,(H,33,37)/t19-,22+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533132 (CHEMBL4579057) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@@H]3CC[C@H](O)CC3)cc(Oc3cccnc3)nc12 |r,wU:20.21,23.25,(9.61,-13.4,;10.68,-12.29,;10.25,-10.82,;11.32,-9.7,;12.81,-10.07,;13.24,-11.54,;12.17,-12.66,;12.61,-14.14,;11.54,-15.25,;14.1,-14.51,;15.17,-13.39,;16.64,-12.95,;15.53,-11.89,;10.89,-8.23,;11.83,-7.02,;10.96,-5.74,;9.49,-6.18,;8.19,-5.37,;8.24,-3.83,;6.93,-3.02,;5.57,-3.75,;4.26,-2.93,;2.9,-3.66,;2.85,-5.2,;1.49,-5.92,;4.15,-6.01,;5.52,-5.29,;6.83,-6.1,;6.79,-7.64,;5.44,-8.37,;5.39,-9.91,;4.04,-10.63,;4,-12.17,;5.31,-12.98,;6.67,-12.24,;6.71,-10.7,;8.09,-8.44,;9.44,-7.71,)| Show InChI InChI=1S/C29H32N6O3/c1-18-13-20(6-11-24(18)29(37)33-21-7-8-21)25-17-32-35-26(31-15-19-4-9-22(36)10-5-19)14-27(34-28(25)35)38-23-3-2-12-30-16-23/h2-3,6,11-14,16-17,19,21-22,31,36H,4-5,7-10,15H2,1H3,(H,33,37)/t19-,22+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533126 (CHEMBL4467062) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)cc(N[C@H]3CCCC[C@H]3O)nc12 |r| Show InChI InChI=1S/C29H38N6O3/c1-18-14-20(6-9-22(18)29(37)32-21-7-8-21)23-17-31-35-27(30-16-19-10-12-38-13-11-19)15-26(34-28(23)35)33-24-4-2-3-5-25(24)36/h6,9,14-15,17,19,21,24-25,30,36H,2-5,7-8,10-13,16H2,1H3,(H,32,37)(H,33,34)/t24-,25+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533126 (CHEMBL4467062) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)cc(N[C@H]3CCCC[C@H]3O)nc12 |r| Show InChI InChI=1S/C29H38N6O3/c1-18-14-20(6-9-22(18)29(37)32-21-7-8-21)23-17-31-35-27(30-16-19-10-12-38-13-11-19)15-26(34-28(23)35)33-24-4-2-3-5-25(24)36/h6,9,14-15,17,19,21,24-25,30,36H,2-5,7-8,10-13,16H2,1H3,(H,32,37)(H,33,34)/t24-,25+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533128 (CHEMBL4444859) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CC3)cc(N[C@@H]3CCCC[C@H]3O)nc12 |r| Show InChI InChI=1S/C27H34N6O2/c1-16-12-18(8-11-20(16)27(35)30-19-9-10-19)21-15-29-33-25(28-14-17-6-7-17)13-24(32-26(21)33)31-22-4-2-3-5-23(22)34/h8,11-13,15,17,19,22-23,28,34H,2-7,9-10,14H2,1H3,(H,30,35)(H,31,32)/t22-,23-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533122 (CHEMBL4541788) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCCN3CCOCC3)cc(Oc3cccc(F)c3)nc12 Show InChI InChI=1S/C29H31FN6O3/c1-19-15-20(5-8-24(19)29(37)33-22-6-7-22)25-18-32-36-26(31-9-10-35-11-13-38-14-12-35)17-27(34-28(25)36)39-23-4-2-3-21(30)16-23/h2-5,8,15-18,22,31H,6-7,9-14H2,1H3,(H,33,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533122 (CHEMBL4541788) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCCN3CCOCC3)cc(Oc3cccc(F)c3)nc12 Show InChI InChI=1S/C29H31FN6O3/c1-19-15-20(5-8-24(19)29(37)33-22-6-7-22)25-18-32-36-26(31-9-10-35-11-13-38-14-12-35)17-27(34-28(25)36)39-23-4-2-3-21(30)16-23/h2-5,8,15-18,22,31H,6-7,9-14H2,1H3,(H,33,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533128 (CHEMBL4444859) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CC3)cc(N[C@@H]3CCCC[C@H]3O)nc12 |r| Show InChI InChI=1S/C27H34N6O2/c1-16-12-18(8-11-20(16)27(35)30-19-9-10-19)21-15-29-33-25(28-14-17-6-7-17)13-24(32-26(21)33)31-22-4-2-3-5-23(22)34/h8,11-13,15,17,19,22-23,28,34H,2-7,9-10,14H2,1H3,(H,30,35)(H,31,32)/t22-,23-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.20	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533130 (CHEMBL4443683) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3C[C@H](O)C3)cc(NC3CCCC3)nc12 |r,wU:20.21,wD:22.24,(27.45,-12.4,;28.52,-11.29,;28.09,-9.81,;29.16,-8.7,;30.65,-9.06,;31.09,-10.54,;30.02,-11.66,;30.45,-13.14,;29.38,-14.25,;31.95,-13.5,;33.01,-12.39,;34.49,-11.95,;33.37,-10.89,;28.73,-7.23,;29.68,-6.01,;28.81,-4.74,;27.33,-5.17,;26.03,-4.37,;26.08,-2.83,;24.77,-2.02,;23.41,-2.74,;22.97,-4.23,;21.5,-3.78,;20.14,-4.51,;21.94,-2.31,;24.68,-5.09,;24.63,-6.63,;23.28,-7.37,;23.24,-8.91,;21.97,-9.77,;22.4,-11.25,;23.94,-11.29,;24.46,-9.84,;25.94,-7.43,;27.28,-6.71,)| Show InChI InChI=1S/C27H34N6O2/c1-16-10-18(6-9-22(16)27(35)31-20-7-8-20)23-15-29-33-25(28-14-17-11-21(34)12-17)13-24(32-26(23)33)30-19-4-2-3-5-19/h6,9-10,13,15,17,19-21,28,34H,2-5,7-8,11-12,14H2,1H3,(H,30,32)(H,31,35)/t17-,21-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533120 (CHEMBL4442392) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3C[C@](C)(O)C3)cc(Oc3cccnc3)nc12 |r,wU:20.21,wD:22.25,(30.66,-41.08,;31.73,-39.97,;31.3,-38.49,;32.37,-37.38,;33.86,-37.74,;34.29,-39.22,;33.22,-40.34,;33.65,-41.81,;32.59,-42.93,;35.15,-42.18,;36.21,-41.07,;37.69,-40.63,;36.58,-39.56,;31.94,-35.91,;32.88,-34.69,;32.01,-33.41,;30.54,-33.85,;29.23,-33.04,;29.28,-31.5,;27.98,-30.69,;26.62,-31.42,;26.18,-32.9,;24.7,-32.46,;24.29,-33.94,;22.96,-32.59,;25.15,-30.98,;27.88,-33.77,;27.84,-35.31,;26.48,-36.04,;26.44,-37.58,;25.09,-38.3,;25.04,-39.84,;26.36,-40.65,;27.72,-39.91,;27.75,-38.37,;29.14,-36.11,;30.49,-35.39,)| 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 PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533120 (CHEMBL4442392) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3C[C@](C)(O)C3)cc(Oc3cccnc3)nc12 |r,wU:20.21,wD:22.25,(30.66,-41.08,;31.73,-39.97,;31.3,-38.49,;32.37,-37.38,;33.86,-37.74,;34.29,-39.22,;33.22,-40.34,;33.65,-41.81,;32.59,-42.93,;35.15,-42.18,;36.21,-41.07,;37.69,-40.63,;36.58,-39.56,;31.94,-35.91,;32.88,-34.69,;32.01,-33.41,;30.54,-33.85,;29.23,-33.04,;29.28,-31.5,;27.98,-30.69,;26.62,-31.42,;26.18,-32.9,;24.7,-32.46,;24.29,-33.94,;22.96,-32.59,;25.15,-30.98,;27.88,-33.77,;27.84,-35.31,;26.48,-36.04,;26.44,-37.58,;25.09,-38.3,;25.04,-39.84,;26.36,-40.65,;27.72,-39.91,;27.75,-38.37,;29.14,-36.11,;30.49,-35.39,)| 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 PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533130 (CHEMBL4443683) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3C[C@H](O)C3)cc(NC3CCCC3)nc12 |r,wU:20.21,wD:22.24,(27.45,-12.4,;28.52,-11.29,;28.09,-9.81,;29.16,-8.7,;30.65,-9.06,;31.09,-10.54,;30.02,-11.66,;30.45,-13.14,;29.38,-14.25,;31.95,-13.5,;33.01,-12.39,;34.49,-11.95,;33.37,-10.89,;28.73,-7.23,;29.68,-6.01,;28.81,-4.74,;27.33,-5.17,;26.03,-4.37,;26.08,-2.83,;24.77,-2.02,;23.41,-2.74,;22.97,-4.23,;21.5,-3.78,;20.14,-4.51,;21.94,-2.31,;24.68,-5.09,;24.63,-6.63,;23.28,-7.37,;23.24,-8.91,;21.97,-9.77,;22.4,-11.25,;23.94,-11.29,;24.46,-9.84,;25.94,-7.43,;27.28,-6.71,)| Show InChI InChI=1S/C27H34N6O2/c1-16-10-18(6-9-22(16)27(35)31-20-7-8-20)23-15-29-33-25(28-14-17-11-21(34)12-17)13-24(32-26(23)33)30-19-4-2-3-5-19/h6,9-10,13,15,17,19-21,28,34H,2-5,7-8,11-12,14H2,1H3,(H,30,32)(H,31,35)/t17-,21-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533131 (CHEMBL4453553) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)cc(Oc3ccccc3)nc12 Show InChI InChI=1S/C29H31N5O3/c1-19-15-21(7-10-24(19)29(35)32-22-8-9-22)25-18-31-34-26(30-17-20-11-13-36-14-12-20)16-27(33-28(25)34)37-23-5-3-2-4-6-23/h2-7,10,15-16,18,20,22,30H,8-9,11-14,17H2,1H3,(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	2.5	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533131 (CHEMBL4453553) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)cc(Oc3ccccc3)nc12 Show InChI InChI=1S/C29H31N5O3/c1-19-15-21(7-10-24(19)29(35)32-22-8-9-22)25-18-31-34-26(30-17-20-11-13-36-14-12-20)16-27(33-28(25)34)37-23-5-3-2-4-6-23/h2-7,10,15-16,18,20,22,30H,8-9,11-14,17H2,1H3,(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	2.5	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533135 (CHEMBL4436045) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3C[C@@](C)(O)C3)cc(NC3CCCC3)nc12 |r,wU:20.21,22.25,(45.16,-13.51,;46.22,-12.4,;45.79,-10.92,;46.86,-9.81,;48.35,-10.18,;48.79,-11.65,;47.72,-12.77,;48.15,-14.25,;47.09,-15.36,;49.65,-14.61,;50.71,-13.5,;52.19,-13.06,;51.07,-12,;46.43,-8.34,;47.38,-7.13,;46.51,-5.85,;45.03,-6.29,;43.73,-5.48,;43.78,-3.94,;42.47,-3.13,;41.11,-3.86,;40.67,-5.33,;39.19,-4.88,;37.65,-4.88,;38.41,-6.21,;39.64,-3.41,;42.38,-6.2,;42.33,-7.74,;40.98,-8.48,;40.94,-10.02,;39.68,-10.89,;40.11,-12.37,;41.65,-12.41,;42.17,-10.96,;43.64,-8.55,;44.98,-7.82,)| Show InChI InChI=1S/C28H36N6O2/c1-17-11-19(7-10-22(17)27(35)32-21-8-9-21)23-16-30-34-25(29-15-18-13-28(2,36)14-18)12-24(33-26(23)34)31-20-5-3-4-6-20/h7,10-12,16,18,20-21,29,36H,3-6,8-9,13-15H2,1-2H3,(H,31,33)(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	2.60	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533135 (CHEMBL4436045) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3C[C@@](C)(O)C3)cc(NC3CCCC3)nc12 |r,wU:20.21,22.25,(45.16,-13.51,;46.22,-12.4,;45.79,-10.92,;46.86,-9.81,;48.35,-10.18,;48.79,-11.65,;47.72,-12.77,;48.15,-14.25,;47.09,-15.36,;49.65,-14.61,;50.71,-13.5,;52.19,-13.06,;51.07,-12,;46.43,-8.34,;47.38,-7.13,;46.51,-5.85,;45.03,-6.29,;43.73,-5.48,;43.78,-3.94,;42.47,-3.13,;41.11,-3.86,;40.67,-5.33,;39.19,-4.88,;37.65,-4.88,;38.41,-6.21,;39.64,-3.41,;42.38,-6.2,;42.33,-7.74,;40.98,-8.48,;40.94,-10.02,;39.68,-10.89,;40.11,-12.37,;41.65,-12.41,;42.17,-10.96,;43.64,-8.55,;44.98,-7.82,)| Show InChI InChI=1S/C28H36N6O2/c1-17-11-19(7-10-22(17)27(35)32-21-8-9-21)23-16-30-34-25(29-15-18-13-28(2,36)14-18)12-24(33-26(23)34)31-20-5-3-4-6-20/h7,10-12,16,18,20-21,29,36H,3-6,8-9,13-15H2,1-2H3,(H,31,33)(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	2.60	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533127 (CHEMBL4586082) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)cc(N[C@H]3CCC[C@H]3O)nc12 |r| Show InChI InChI=1S/C28H36N6O3/c1-17-13-19(5-8-21(17)28(36)31-20-6-7-20)22-16-30-34-26(29-15-18-9-11-37-12-10-18)14-25(33-27(22)34)32-23-3-2-4-24(23)35/h5,8,13-14,16,18,20,23-24,29,35H,2-4,6-7,9-12,15H2,1H3,(H,31,36)(H,32,33)/t23-,24+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533127 (CHEMBL4586082) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)cc(N[C@H]3CCC[C@H]3O)nc12 |r| Show InChI InChI=1S/C28H36N6O3/c1-17-13-19(5-8-21(17)28(36)31-20-6-7-20)22-16-30-34-26(29-15-18-9-11-37-12-10-18)14-25(33-27(22)34)32-23-3-2-4-24(23)35/h5,8,13-14,16,18,20,23-24,29,35H,2-4,6-7,9-12,15H2,1H3,(H,31,36)(H,32,33)/t23-,24+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533123 (CHEMBL4540859) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3CC[C@H](O)CC3)cc(Oc3cccnc3)nc12 |r,wU:20.21,wD:23.25,(11.07,-27.86,;12.13,-26.74,;11.7,-25.27,;12.77,-24.16,;14.26,-24.52,;14.7,-25.99,;13.63,-27.11,;14.06,-28.59,;13,-29.7,;15.56,-28.96,;16.62,-27.84,;18.1,-27.4,;16.98,-26.34,;12.34,-22.68,;13.29,-21.47,;12.42,-20.19,;10.94,-20.63,;9.64,-19.82,;9.69,-18.28,;8.38,-17.47,;7.02,-18.2,;6.97,-19.74,;5.61,-20.46,;4.3,-19.65,;2.94,-20.37,;4.36,-18.11,;5.71,-17.39,;8.29,-20.55,;8.25,-22.09,;6.89,-22.82,;6.85,-24.36,;5.49,-25.08,;5.45,-26.62,;6.76,-27.43,;8.12,-26.69,;8.16,-25.15,;9.55,-22.89,;10.89,-22.16,)| Show InChI InChI=1S/C29H32N6O3/c1-18-13-20(6-11-24(18)29(37)33-21-7-8-21)25-17-32-35-26(31-15-19-4-9-22(36)10-5-19)14-27(34-28(25)35)38-23-3-2-12-30-16-23/h2-3,6,11-14,16-17,19,21-22,31,36H,4-5,7-10,15H2,1H3,(H,33,37)/t19-,22-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533123 (CHEMBL4540859) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3CC[C@H](O)CC3)cc(Oc3cccnc3)nc12 |r,wU:20.21,wD:23.25,(11.07,-27.86,;12.13,-26.74,;11.7,-25.27,;12.77,-24.16,;14.26,-24.52,;14.7,-25.99,;13.63,-27.11,;14.06,-28.59,;13,-29.7,;15.56,-28.96,;16.62,-27.84,;18.1,-27.4,;16.98,-26.34,;12.34,-22.68,;13.29,-21.47,;12.42,-20.19,;10.94,-20.63,;9.64,-19.82,;9.69,-18.28,;8.38,-17.47,;7.02,-18.2,;6.97,-19.74,;5.61,-20.46,;4.3,-19.65,;2.94,-20.37,;4.36,-18.11,;5.71,-17.39,;8.29,-20.55,;8.25,-22.09,;6.89,-22.82,;6.85,-24.36,;5.49,-25.08,;5.45,-26.62,;6.76,-27.43,;8.12,-26.69,;8.16,-25.15,;9.55,-22.89,;10.89,-22.16,)| Show InChI InChI=1S/C29H32N6O3/c1-18-13-20(6-11-24(18)29(37)33-21-7-8-21)25-17-32-35-26(31-15-19-4-9-22(36)10-5-19)14-27(34-28(25)35)38-23-3-2-12-30-16-23/h2-3,6,11-14,16-17,19,21-22,31,36H,4-5,7-10,15H2,1H3,(H,33,37)/t19-,22-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533124 (CHEMBL4570284) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCCN3CCOCC3)cc(Oc3ccccc3)nc12 Show InChI InChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533124 (CHEMBL4570284) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCCN3CCOCC3)cc(Oc3ccccc3)nc12 Show InChI InChI=1S/C29H32N6O3/c1-20-17-21(7-10-24(20)29(36)32-22-8-9-22)25-19-31-35-26(30-11-12-34-13-15-37-16-14-34)18-27(33-28(25)35)38-23-5-3-2-4-6-23/h2-7,10,17-19,22,30H,8-9,11-16H2,1H3,(H,32,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533134 (CHEMBL4456423) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)cc(NC3CCCC3)nc12 Show InChI InChI=1S/C28H36N6O2/c1-18-14-20(6-9-23(18)28(35)32-22-7-8-22)24-17-30-34-26(29-16-19-10-12-36-13-11-19)15-25(33-27(24)34)31-21-4-2-3-5-21/h6,9,14-15,17,19,21-22,29H,2-5,7-8,10-13,16H2,1H3,(H,31,33)(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	3.20	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533134 (CHEMBL4456423) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)cc(NC3CCCC3)nc12 Show InChI InChI=1S/C28H36N6O2/c1-18-14-20(6-9-23(18)28(35)32-22-7-8-22)24-17-30-34-26(29-16-19-10-12-36-13-11-19)15-25(33-27(24)34)31-21-4-2-3-5-21/h6,9,14-15,17,19,21-22,29H,2-5,7-8,10-13,16H2,1H3,(H,31,33)(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	3.20	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533133 (CHEMBL4438979) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3C[C@](C)(O)C3)cc(NC3CCCC3)nc12 |r,wU:20.21,wD:22.25,(30.37,-27.14,;31.44,-26.03,;31.01,-24.55,;32.08,-23.44,;33.57,-23.8,;34,-25.28,;32.93,-26.4,;33.37,-27.88,;32.3,-28.99,;34.86,-28.24,;35.93,-27.13,;37.4,-26.69,;36.29,-25.62,;31.65,-21.97,;32.59,-20.75,;31.72,-19.48,;30.25,-19.91,;28.95,-19.11,;29,-17.57,;27.69,-16.75,;26.33,-17.48,;25.89,-18.96,;24.41,-18.52,;24,-20,;22.67,-18.66,;24.86,-17.04,;27.59,-19.83,;27.55,-21.37,;26.2,-22.1,;26.15,-23.64,;24.89,-24.51,;25.32,-25.99,;26.86,-26.03,;27.38,-24.58,;28.85,-22.17,;30.2,-21.45,)| Show InChI InChI=1S/C28H36N6O2/c1-17-11-19(7-10-22(17)27(35)32-21-8-9-21)23-16-30-34-25(29-15-18-13-28(2,36)14-18)12-24(33-26(23)34)31-20-5-3-4-6-20/h7,10-12,16,18,20-21,29,36H,3-6,8-9,13-15H2,1-2H3,(H,31,33)(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	5.30	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533133 (CHEMBL4438979) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NC[C@H]3C[C@](C)(O)C3)cc(NC3CCCC3)nc12 |r,wU:20.21,wD:22.25,(30.37,-27.14,;31.44,-26.03,;31.01,-24.55,;32.08,-23.44,;33.57,-23.8,;34,-25.28,;32.93,-26.4,;33.37,-27.88,;32.3,-28.99,;34.86,-28.24,;35.93,-27.13,;37.4,-26.69,;36.29,-25.62,;31.65,-21.97,;32.59,-20.75,;31.72,-19.48,;30.25,-19.91,;28.95,-19.11,;29,-17.57,;27.69,-16.75,;26.33,-17.48,;25.89,-18.96,;24.41,-18.52,;24,-20,;22.67,-18.66,;24.86,-17.04,;27.59,-19.83,;27.55,-21.37,;26.2,-22.1,;26.15,-23.64,;24.89,-24.51,;25.32,-25.99,;26.86,-26.03,;27.38,-24.58,;28.85,-22.17,;30.2,-21.45,)| Show InChI InChI=1S/C28H36N6O2/c1-17-11-19(7-10-22(17)27(35)32-21-8-9-21)23-16-30-34-25(29-15-18-13-28(2,36)14-18)12-24(33-26(23)34)31-20-5-3-4-6-20/h7,10-12,16,18,20-21,29,36H,3-6,8-9,13-15H2,1-2H3,(H,31,33)(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	5.30	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50183020 (CHEMBL3819637) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(NC3CCCC3)nc12 Show InChI InChI=1S/C27H35N7O2/c1-17-14-19(6-9-22(17)25(35)30-21-7-8-21)23-16-29-34-24(23)32-26(31-20-4-2-3-5-20)33-27(34)28-15-18-10-12-36-13-11-18/h6,9,14,16,18,20-21H,2-5,7-8,10-13,15H2,1H3,(H,30,35)(H2,28,31,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50183020 (CHEMBL3819637) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)nc(NC3CCCC3)nc12 Show InChI InChI=1S/C27H35N7O2/c1-17-14-19(6-9-22(17)25(35)30-21-7-8-21)23-16-29-34-24(23)32-26(31-20-4-2-3-5-20)33-27(34)28-15-18-10-12-36-13-11-18/h6,9,14,16,18,20-21H,2-5,7-8,10-13,15H2,1H3,(H,30,35)(H2,28,31,32,33)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533121 (CHEMBL4542474) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)cc(N[C@@H](C3CC3)C(C)(C)O)nc12 |r| Show InChI InChI=1S/C30H40N6O3/c1-18-14-21(6-9-23(18)29(37)33-22-7-8-22)24-17-32-36-26(31-16-19-10-12-39-13-11-19)15-25(35-28(24)36)34-27(20-4-5-20)30(2,3)38/h6,9,14-15,17,19-20,22,27,31,38H,4-5,7-8,10-13,16H2,1-3H3,(H,33,37)(H,34,35)/t27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533121 (CHEMBL4542474) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)cc(N[C@@H](C3CC3)C(C)(C)O)nc12 |r| Show InChI InChI=1S/C30H40N6O3/c1-18-14-21(6-9-23(18)29(37)33-22-7-8-22)24-17-32-36-26(31-16-19-10-12-39-13-11-19)15-25(35-28(24)36)34-27(20-4-5-20)30(2,3)38/h6,9,14-15,17,19-20,22,27,31,38H,4-5,7-8,10-13,16H2,1-3H3,(H,33,37)(H,34,35)/t27-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533119 (CHEMBL4473390) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)cc(N[C@@H]3CCCC[C@H]3O)nc12 |r| Show InChI InChI=1S/C29H38N6O3/c1-18-14-20(6-9-22(18)29(37)32-21-7-8-21)23-17-31-35-27(30-16-19-10-12-38-13-11-19)15-26(34-28(23)35)33-24-4-2-3-5-25(24)36/h6,9,14-15,17,19,21,24-25,30,36H,2-5,7-8,10-13,16H2,1H3,(H,32,37)(H,33,34)/t24-,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533119 (CHEMBL4473390) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)cc(N[C@@H]3CCCC[C@H]3O)nc12 |r| Show InChI InChI=1S/C29H38N6O3/c1-18-14-20(6-9-22(18)29(37)32-21-7-8-21)23-17-31-35-27(30-16-19-10-12-38-13-11-19)15-26(34-28(23)35)33-24-4-2-3-5-25(24)36/h6,9,14-15,17,19,21,24-25,30,36H,2-5,7-8,10-13,16H2,1H3,(H,32,37)(H,33,34)/t24-,25-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	13	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533125 (CHEMBL4534302) Show SMILES CC[C@H](CO)Nc1cc(NCC2CCOCC2)n2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)c2n1 |r| Show InChI InChI=1S/C27H36N6O3/c1-3-20(16-34)30-24-13-25(28-14-18-8-10-36-11-9-18)33-26(32-24)23(15-29-33)19-4-7-22(17(2)12-19)27(35)31-21-5-6-21/h4,7,12-13,15,18,20-21,28,34H,3,5-6,8-11,14,16H2,1-2H3,(H,30,32)(H,31,35)/t20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50533125 (CHEMBL4534302) Show SMILES CC[C@H](CO)Nc1cc(NCC2CCOCC2)n2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)c2n1 |r| Show InChI InChI=1S/C27H36N6O3/c1-3-20(16-34)30-24-13-25(28-14-18-8-10-36-11-9-18)33-26(32-24)23(15-29-33)19-4-7-22(17(2)12-19)27(35)31-21-5-6-21/h4,7,12-13,15,18,20-21,28,34H,3,5-6,8-11,14,16H2,1-2H3,(H,30,32)(H,31,35)/t20-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of full length recombinant N-terminal GST-tagged and sumo-tagged human TTK (1 to 275 residues) expressed in Escherichia coli pre-incubated...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) preincubated for 10 mins followed by addition of BFC as substrate measured after 10 mins in presence of NADP by...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (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 Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	510	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) preincubated for 10 mins followed by addition of BFC as substrate measured after 10 mins in presence of NADP by...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50533122 (CHEMBL4541788) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCCN3CCOCC3)cc(Oc3cccc(F)c3)nc12 Show InChI InChI=1S/C29H31FN6O3/c1-19-15-20(5-8-24(19)29(37)33-22-6-7-22)25-18-32-36-26(31-9-10-35-11-13-38-14-12-35)17-27(34-28(25)36)39-23-4-2-3-21(30)16-23/h2-5,8,15-18,22,31H,6-7,9-14H2,1H3,(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	780	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) preincubated for 10 mins followed by addition of BFC as substrate measured after 10 mins in presence of NADP by...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50533122 (CHEMBL4541788) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCCN3CCOCC3)cc(Oc3cccc(F)c3)nc12 Show InChI InChI=1S/C29H31FN6O3/c1-19-15-20(5-8-24(19)29(37)33-22-6-7-22)25-18-32-36-26(31-9-10-35-11-13-38-14-12-35)17-27(34-28(25)36)39-23-4-2-3-21(30)16-23/h2-5,8,15-18,22,31H,6-7,9-14H2,1H3,(H,33,37)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	780	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) preincubated for 10 mins followed by addition of BFC as substrate measured after 10 mins in presence of NADP by...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50533128 (CHEMBL4444859) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CC3)cc(N[C@@H]3CCCC[C@H]3O)nc12 |r| Show InChI InChI=1S/C27H34N6O2/c1-16-12-18(8-11-20(16)27(35)30-19-9-10-19)21-15-29-33-25(28-14-17-6-7-17)13-24(32-26(21)33)31-22-4-2-3-5-23(22)34/h8,11-13,15,17,19,22-23,28,34H,2-7,9-10,14H2,1H3,(H,30,35)(H,31,32)/t22-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) preincubated for 10 mins followed by addition of BFC as substrate measured after 10 mins in presence of NADP by...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50533128 (CHEMBL4444859) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CC3)cc(N[C@@H]3CCCC[C@H]3O)nc12 |r| Show InChI InChI=1S/C27H34N6O2/c1-16-12-18(8-11-20(16)27(35)30-19-9-10-19)21-15-29-33-25(28-14-17-6-7-17)13-24(32-26(21)33)31-22-4-2-3-5-23(22)34/h8,11-13,15,17,19,22-23,28,34H,2-7,9-10,14H2,1H3,(H,30,35)(H,31,32)/t22-,23-/m1/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) preincubated for 10 mins followed by addition of BFC as substrate measured after 10 mins in presence of NADP by...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50533121 (CHEMBL4542474) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)cc(N[C@@H](C3CC3)C(C)(C)O)nc12 |r| Show InChI InChI=1S/C30H40N6O3/c1-18-14-21(6-9-23(18)29(37)33-22-7-8-22)24-17-32-36-26(31-16-19-10-12-39-13-11-19)15-25(35-28(24)36)34-27(20-4-5-20)30(2,3)38/h6,9,14-15,17,19-20,22,27,31,38H,4-5,7-8,10-13,16H2,1-3H3,(H,33,37)(H,34,35)/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) preincubated for 10 mins followed by addition of BFC as substrate measured after 10 mins in presence of NADP by...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM50533121 (CHEMBL4542474) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-c1cnn2c(NCC3CCOCC3)cc(N[C@@H](C3CC3)C(C)(C)O)nc12 |r| Show InChI InChI=1S/C30H40N6O3/c1-18-14-21(6-9-23(18)29(37)33-22-7-8-22)24-17-32-36-26(31-16-19-10-12-39-13-11-19)15-25(35-28(24)36)34-27(20-4-5-20)30(2,3)38/h6,9,14-15,17,19-20,22,27,31,38H,4-5,7-8,10-13,16H2,1-3H3,(H,33,37)(H,34,35)/t27-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
EntreMed Inc. Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin) preincubated for 10 mins followed by addition of BFC as substrate measured after 10 mins in presence of NADP by...				ACS Med Chem Lett 7: 671-5 (2016) Article DOI: 10.1021/acsmedchemlett.5b00485 BindingDB Entry DOI: 10.7270/Q2K35Z46
					More data for this Ligand-Target Pair

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