Compile Data Set for Download or QSAR

Found 883 hits with Last Name = 'mumberg' and Initial = 'd'   

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))	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))	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))	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)
Receptor-type tyrosine-protein kinase FLT3 (Homo sapiens (Human))	BDBM50520160 (CHEMBL4515413 | US10894784, Example 01.03) Show SMILES Cc1cc(ccn1)-c1ccc2nc(Nc3cc(CN4CCN(CC4)C(=O)CC(F)(F)F)ccn3)[nH]c2c1 Show InChI InChI=1S/C26H26F3N7O/c1-17-12-20(5-7-30-17)19-2-3-21-22(14-19)33-25(32-21)34-23-13-18(4-6-31-23)16-35-8-10-36(11-9-35)24(37)15-26(27,28)29/h2-7,12-14H,8-11,15-16H2,1H3,(H2,31,32,33,34)	PDB NCI pathway Reactome pathway 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 recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK pe...				J Med Chem 63: 601-612 (2020) Article DOI: 10.1021/acs.jmedchem.9b01460 BindingDB Entry DOI: 10.7270/Q2CN7795
					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))	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))	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))	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))	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))	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))	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))	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))	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))	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
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50520150 (CHEMBL4566796) Show SMILES COCc1cc(ncn1)-c1ccc2nc(Nc3cc(ccn3)[C@@H](C)N3CCN(CC3)C(=O)CC(F)(F)F)[nH]c2c1 |r| Show InChI InChI=1S/C27H29F3N8O2/c1-17(37-7-9-38(10-8-37)25(39)14-27(28,29)30)18-5-6-31-24(12-18)36-26-34-21-4-3-19(11-23(21)35-26)22-13-20(15-40-2)32-16-33-22/h3-6,11-13,16-17H,7-10,14-15H2,1-2H3,(H2,31,34,35,36)/t17-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	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 recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with ...				J Med Chem 63: 601-612 (2020) Article DOI: 10.1021/acs.jmedchem.9b01460 BindingDB Entry DOI: 10.7270/Q2CN7795
					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
Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (Homo sapiens)	BDBM50611048 (BAY-091) Show SMILES CC[C@@H](Nc1c(C#N)c(nc2cnccc12)-c1ccc(cc1)-c1cccc(C)c1F)C(O)=O Show InChI	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details
					More data for this Ligand-Target Pair				3D Structure (crystal)
Receptor-type tyrosine-protein kinase FLT3 (Homo sapiens (Human))	BDBM50520175 (CHEMBL4451595 | US10894784, Example 135.02) Show SMILES CN(C)c1cc(ccn1)-c1ccc2nc(Nc3cc(CN4CCN(CC4)C(=O)CC(F)(F)F)ccn3)[nH]c2c1 Show InChI InChI=1S/C27H29F3N8O/c1-36(2)24-15-20(6-8-32-24)19-3-4-21-22(14-19)34-26(33-21)35-23-13-18(5-7-31-23)17-37-9-11-38(12-10-37)25(39)16-27(28,29)30/h3-8,13-15H,9-12,16-17H2,1-2H3,(H2,31,33,34,35)	PDB NCI pathway Reactome pathway 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 recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK pe...				J Med Chem 63: 601-612 (2020) Article DOI: 10.1021/acs.jmedchem.9b01460 BindingDB Entry DOI: 10.7270/Q2CN7795
					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))	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
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM101243 (US8524722, 143) Show SMILES Clc1ccc(Nc2ncnc3sc4CN(CCCc4c23)C(=O)\C=C\CN2CCCOCC2)cc1Cl Show InChI InChI=1S/C25H27Cl2N5O2S/c26-19-7-6-17(14-20(19)27)30-24-23-18-4-1-10-32(15-21(18)35-25(23)29-16-28-24)22(33)5-2-8-31-9-3-12-34-13-11-31/h2,5-7,14,16H,1,3-4,8-13,15H2,(H,28,29,30)/b5-2+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.0	22
Bayer Intellectual Property GmbH US Patent					Assay Description EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.				US Patent US8524722 (2013) BindingDB Entry DOI: 10.7270/Q2B856RQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM101241 (US8524722, 134) Show SMILES CN(C\C=C\C(=O)N1CCc2c(C1)sc1ncnc(Nc3cc(O)c(Cl)c(Cl)c3)c21)C(C)(C)C Show InChI InChI=1S/C24H27Cl2N5O2S/c1-24(2,3)30(4)8-5-6-19(33)31-9-7-15-18(12-31)34-23-20(15)22(27-13-28-23)29-14-10-16(25)21(26)17(32)11-14/h5-6,10-11,13,32H,7-9,12H2,1-4H3,(H,27,28,29)/b6-5+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.0	22
Bayer Intellectual Property GmbH US Patent					Assay Description EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.				US Patent US8524722 (2013) BindingDB Entry DOI: 10.7270/Q2B856RQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM101240 (US8524722, 123) Show SMILES CC(C)C(C)C\C=C\C(=O)N1CCc2c(C1)sc1ncnc(Nc3cc(O)cc(Cl)c3)c21 Show InChI InChI=1S/C24H27ClN4O2S/c1-14(2)15(3)5-4-6-21(31)29-8-7-19-20(12-29)32-24-22(19)23(26-13-27-24)28-17-9-16(25)10-18(30)11-17/h4,6,9-11,13-15,30H,5,7-8,12H2,1-3H3,(H,26,27,28)/b6-4+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.0	22
Bayer Intellectual Property GmbH US Patent					Assay Description EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.				US Patent US8524722 (2013) BindingDB Entry DOI: 10.7270/Q2B856RQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM101239 (US8524722, 119) Show SMILES Clc1ccc(Nc2ncnc3sc4CN(CCc4c23)C(=O)\C=C\CNC23CC4CC(CC(C4)C2)C3)cc1Cl |TLB:34:25:32:28.29.30,THB:33:25:28:32.31.30,33:31:28:25.34.26,24:25:32:28.29.30,34:29:32:25.33.26| Show InChI InChI=1S/C29H31Cl2N5OS/c30-22-4-3-20(11-23(22)31)35-27-26-21-5-7-36(15-24(21)38-28(26)33-16-32-27)25(37)2-1-6-34-29-12-17-8-18(13-29)10-19(9-17)14-29/h1-4,11,16-19,34H,5-10,12-15H2,(H,32,33,35)/b2-1+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.0	22
Bayer Intellectual Property GmbH US Patent					Assay Description EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.				US Patent US8524722 (2013) BindingDB Entry DOI: 10.7270/Q2B856RQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM101237 (US8524722, 90) Show SMILES CC(C)N(C)C\C=C\C(=O)N1CCc2c(C1)oc1ncnc(Nc3ccc(F)c(Cl)c3)c21 Show InChI InChI=1S/C23H25ClFN5O2/c1-14(2)29(3)9-4-5-20(31)30-10-8-16-19(12-30)32-23-21(16)22(26-13-27-23)28-15-6-7-18(25)17(24)11-15/h4-7,11,13-14H,8-10,12H2,1-3H3,(H,26,27,28)/b5-4+	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	7.0	22
Bayer Intellectual Property GmbH US Patent					Assay Description EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.				US Patent US8524722 (2013) BindingDB Entry DOI: 10.7270/Q2B856RQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM101232 (US8524722, 70) Show SMILES CN(C)C(=O)N1CCN(C\C=C\C(=O)N2CCc3c(C2)sc2ncnc(Nc4ccc(F)c(Cl)c4)c32)CC1 Show InChI InChI=1S/C26H29ClFN7O2S/c1-32(2)26(37)34-12-10-33(11-13-34)8-3-4-22(36)35-9-7-18-21(15-35)38-25-23(18)24(29-16-30-25)31-17-5-6-20(28)19(27)14-17/h3-6,14,16H,7-13,15H2,1-2H3,(H,29,30,31)/b4-3+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.0	22
Bayer Intellectual Property GmbH US Patent					Assay Description EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.				US Patent US8524722 (2013) BindingDB Entry DOI: 10.7270/Q2B856RQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM101231 (US8524722, 31) Show SMILES COCCN(CCOC)C\C=C\C(=O)N1CCc2c(C1)sc1ncnc(Nc3ccc(F)c(Cl)c3)c21 Show InChI InChI=1S/C25H29ClFN5O3S/c1-34-12-10-31(11-13-35-2)8-3-4-22(33)32-9-7-18-21(15-32)36-25-23(18)24(28-16-29-25)30-17-5-6-20(27)19(26)14-17/h3-6,14,16H,7-13,15H2,1-2H3,(H,28,29,30)/b4-3+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.0	22
Bayer Intellectual Property GmbH US Patent					Assay Description EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.				US Patent US8524722 (2013) BindingDB Entry DOI: 10.7270/Q2B856RQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM101230 (US8524722, 14) Show SMILES CN1CCC[C@H]1\C=C\C(=O)N1CCc2c(C1)sc1ncnc(Nc3ccc(F)c(Cl)c3)c21 |r| Show InChI InChI=1S/C23H23ClFN5OS/c1-29-9-2-3-15(29)5-7-20(31)30-10-8-16-19(12-30)32-23-21(16)22(26-13-27-23)28-14-4-6-18(25)17(24)11-14/h4-7,11,13,15H,2-3,8-10,12H2,1H3,(H,26,27,28)/b7-5+/t15-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.0	22
Bayer Intellectual Property GmbH US Patent					Assay Description EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.				US Patent US8524722 (2013) BindingDB Entry DOI: 10.7270/Q2B856RQ
					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
Receptor-type tyrosine-protein kinase FLT3 (Homo sapiens (Human))	BDBM50520159 (CHEMBL4543618) Show SMILES CC(C)Oc1cncnc1-c1ccc2nc(Nc3cc(ccn3)[C@@H](C)N3CCN(CC3)C(=O)CC(F)(F)F)[nH]c2c1 |r| Show InChI InChI=1S/C28H31F3N8O2/c1-17(2)41-23-15-32-16-34-26(23)20-4-5-21-22(12-20)36-27(35-21)37-24-13-19(6-7-33-24)18(3)38-8-10-39(11-9-38)25(40)14-28(29,30)31/h4-7,12-13,15-18H,8-11,14H2,1-3H3,(H2,33,35,36,37)/t18-/m1/s1	PDB NCI pathway Reactome pathway 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 recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed in sf21 cells using biotin labelled Ahx-GGEEEEYFELVKKKK pe...				J Med Chem 63: 601-612 (2020) Article DOI: 10.1021/acs.jmedchem.9b01460 BindingDB Entry DOI: 10.7270/Q2CN7795
					More data for this Ligand-Target Pair
Serine/threonine-protein kinase TBK1 (Homo sapiens (Human))	BDBM50520142 (CHEMBL4435393) Show SMILES C[C@@H](N1CCN(CC1)C(=O)CC(F)(F)F)c1ccnc(Nc2nc3ccc(cc3[nH]2)-c2cnn(CC3CC3)c2)c1 |r| Show InChI InChI=1S/C28H31F3N8O/c1-18(37-8-10-38(11-9-37)26(40)14-28(29,30)31)20-6-7-32-25(13-20)36-27-34-23-5-4-21(12-24(23)35-27)22-15-33-39(17-22)16-19-2-3-19/h4-7,12-13,15,17-19H,2-3,8-11,14,16H2,1H3,(H2,32,34,35,36)/t18-/m1/s1	PDB KEGG UniProtKB/SwissProt B.MOAD 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 recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with ...				J Med Chem 63: 601-612 (2020) Article DOI: 10.1021/acs.jmedchem.9b01460 BindingDB Entry DOI: 10.7270/Q2CN7795
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM101226 (US8524722, 5) Show SMILES Fc1ccc(Nc2ncnc3sc4CN(CCc4c23)C(=O)\C=C\CN2CCCOCC2)cc1Cl Show InChI InChI=1S/C24H25ClFN5O2S/c25-18-13-16(4-5-19(18)26)29-23-22-17-6-9-31(14-20(17)34-24(22)28-15-27-23)21(32)3-1-7-30-8-2-11-33-12-10-30/h1,3-5,13,15H,2,6-12,14H2,(H,27,28,29)/b3-1+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.0	22
Bayer Intellectual Property GmbH US Patent					Assay Description EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.				US Patent US8524722 (2013) BindingDB Entry DOI: 10.7270/Q2B856RQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM101228 (US8524722, 12) Show SMILES CC(C)(CN1CCOCC1)NC\C=C\C(=O)N1CCc2c(C1)sc1ncnc(Nc3ccc(F)c(Cl)c3)c21 Show InChI InChI=1S/C27H32ClFN6O2S/c1-27(2,16-34-10-12-37-13-11-34)32-8-3-4-23(36)35-9-7-19-22(15-35)38-26-24(19)25(30-17-31-26)33-18-5-6-21(29)20(28)14-18/h3-6,14,17,32H,7-13,15-16H2,1-2H3,(H,30,31,33)/b4-3+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1	n/a	n/a	n/a	n/a	7.0	22
Bayer Intellectual Property GmbH US Patent					Assay Description EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.				US Patent US8524722 (2013) BindingDB Entry DOI: 10.7270/Q2B856RQ
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM101227 (US8524722, 10) Show SMILES Fc1ccc(Nc2ncnc3sc4CN(CCc4c23)C(=O)\C=C\CN2C3CCC2CC3)cc1Cl Show InChI InChI=1S/C25H25ClFN5OS/c26-19-12-15(3-8-20(19)27)30-24-23-18-9-11-31(13-21(18)34-25(23)29-14-28-24)22(33)2-1-10-32-16-4-5-17(32)7-6-16/h1-3,8,12,14,16-17H,4-7,9-11,13H2,(H,28,29,30)/b2-1+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	7.0	22
Bayer Intellectual Property GmbH US Patent					Assay Description EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.				US Patent US8524722 (2013) BindingDB Entry DOI: 10.7270/Q2B856RQ
					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	1.30	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))	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	1.30	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	1.30	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))	BDBM50542561 (CHEMBL4638962) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)N(C)C Show InChI InChI=1S/C30H27FN6O3/c1-36(2)29(39)21-8-14-25(26(17-21)40-3)33-30-34-27-15-9-22(18-37(27)35-30)20-6-12-24(13-7-20)32-28(38)16-19-4-10-23(31)11-5-19/h4-15,17-18H,16H2,1-3H3,(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	1.40	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))	BDBM50542562 (CHEMBL4632648) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)S(C)(=O)=O Show InChI InChI=1S/C28H24FN5O4S/c1-38-25-16-23(39(2,36)37)12-13-24(25)31-28-32-26-14-7-20(17-34(26)33-28)19-5-10-22(11-6-19)30-27(35)15-18-3-8-21(29)9-4-18/h3-14,16-17H,15H2,1-2H3,(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	1.40	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
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM101234 (US8524722, 84) Show SMILES CC(C)N(C)C\C=C\C(=O)N1Cc2sc3ncnc(Nc4ccc(Cl)c(Cl)c4)c3c2C1 Show InChI InChI=1S/C22H23Cl2N5OS/c1-13(2)28(3)8-4-5-19(30)29-10-15-18(11-29)31-22-20(15)21(25-12-26-22)27-14-6-7-16(23)17(24)9-14/h4-7,9,12-13H,8,10-11H2,1-3H3,(H,25,26,27)/b5-4+	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	1.40	n/a	n/a	n/a	n/a	7.0	22
Bayer Intellectual Property GmbH US Patent					Assay Description EGFR inhibitory activity of compounds of the present invention is quantified employing the EGFR HTRF assay.				US Patent US8524722 (2013) BindingDB Entry DOI: 10.7270/Q2B856RQ
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM228316 (US9555022, Example 02.44) Show SMILES COc1cc(ccc1Nc1nc2ccc(cn2n1)-c1ccc(NC(=O)Cc2ccc(F)cc2)cc1)C(=O)N1CC(F)C1 Show InChI InChI=1S/C31H26F2N6O3/c1-42-27-15-21(30(41)38-17-24(33)18-38)6-12-26(27)35-31-36-28-13-7-22(16-39(28)37-31)20-4-10-25(11-5-20)34-29(40)14-19-2-8-23(32)9-3-19/h2-13,15-16,24H,14,17-18H2,1H3,(H,34,40)(H,35,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.5	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

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