Compile Data Set for Download or QSAR

Found 192 hits with Last Name = 'dohi' and Initial = 'k'   

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))	BDBM50072905 (CHEMBL3410078) Show SMILES Oc1ccccc1Oc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1 Show InChI InChI=1S/C28H29N5O4/c34-24-3-1-2-4-25(24)37-26-15-22(29-16-18-11-13-36-14-12-18)27-30-17-23(33(27)32-26)19-5-7-20(8-6-19)28(35)31-21-9-10-21/h1-8,15,17-18,21,29,34H,9-14,16H2,(H,31,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.300	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072911 (CHEMBL3410084) Show SMILES CC(C)(Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1)C(F)(F)F Show InChI InChI=1S/C26H31F3N6O2/c1-25(2,26(27,28)29)33-22-13-20(30-14-16-9-11-37-12-10-16)23-31-15-21(35(23)34-22)17-3-5-18(6-4-17)24(36)32-19-7-8-19/h3-6,13,15-16,19,30H,7-12,14H2,1-2H3,(H,32,36)(H,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	0.700	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5447 (CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...) Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis				Bioorg Med Chem Lett 22: 456-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.103 BindingDB Entry DOI: 10.7270/Q2NV9JP4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis				Bioorg Med Chem Lett 22: 456-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.103 BindingDB Entry DOI: 10.7270/Q2NV9JP4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5447 (CHEMBL939 | GEFITINIB | Iressa | N-(3-Chloro-4-flu...) Show SMILES COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 Show InChI InChI=1S/C22H24ClFN4O3/c1-29-20-13-19-16(12-21(20)31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of EGFR by homogeneous time-resolved fluorescence assay				Bioorg Med Chem Lett 21: 1601-6 (2011) Article DOI: 10.1016/j.bmcl.2011.01.119 BindingDB Entry DOI: 10.7270/Q2RX9CCN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5446 (CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...) Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of EGFR by homogeneous time-resolved fluorescence assay				Bioorg Med Chem Lett 21: 1601-6 (2011) Article DOI: 10.1016/j.bmcl.2011.01.119 BindingDB Entry DOI: 10.7270/Q2RX9CCN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072900 (CHEMBL3410073) Show SMILES Nc1cc(ccc1-c1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1)C#N Show InChI InChI=1S/C29H29N7O2/c30-15-19-1-8-23(24(31)13-19)25-14-26(32-16-18-9-11-38-12-10-18)28-33-17-27(36(28)35-25)20-2-4-21(5-3-20)29(37)34-22-6-7-22/h1-5,8,13-14,17-18,22,32H,6-7,9-12,16,31H2,(H,34,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.30	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50386816 (CHEMBL2047943) Show SMILES Cc1cc(ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1)N1CCOCC1 Show InChI InChI=1S/C22H29N7O/c1-15-13-17(29-9-11-30-12-10-29)7-8-18(15)26-22-27-20-19(23-14-24-20)21(28-22)25-16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H3,23,24,25,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of human MPS1 expressed in Escherichia coli				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072900 (CHEMBL3410073) Show SMILES Nc1cc(ccc1-c1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1)C#N Show InChI InChI=1S/C29H29N7O2/c30-15-19-1-8-23(24(31)13-19)25-14-26(32-16-18-9-11-38-12-10-18)28-33-17-27(36(28)35-25)20-2-4-21(5-3-20)29(37)34-22-6-7-22/h1-5,8,13-14,17-18,22,32H,6-7,9-12,16,31H2,(H,34,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.5	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072905 (CHEMBL3410078) Show SMILES Oc1ccccc1Oc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1 Show InChI InChI=1S/C28H29N5O4/c34-24-3-1-2-4-25(24)37-26-15-22(29-16-18-11-13-36-14-12-18)27-30-17-23(33(27)32-26)19-5-7-20(8-6-19)28(35)31-21-9-10-21/h1-8,15,17-18,21,29,34H,9-14,16H2,(H,31,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.60	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072911 (CHEMBL3410084) Show SMILES CC(C)(Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1)C(F)(F)F Show InChI InChI=1S/C26H31F3N6O2/c1-25(2,26(27,28)29)33-22-13-20(30-14-16-9-11-37-12-10-16)23-31-15-21(35(23)34-22)17-3-5-18(6-4-17)24(36)32-19-7-8-19/h3-6,13,15-16,19,30H,7-12,14H2,1-2H3,(H,32,36)(H,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50360457 (CHEMBL1934623) Show SMILES CC(C)NCc1ccc(cc1)C#Cc1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 Show InChI InChI=1S/C30H28ClFN4O/c1-20(2)33-17-23-9-7-22(8-10-23)11-13-27-21(3)34-19-35-30(27)36-26-12-14-29(28(31)16-26)37-18-24-5-4-6-25(32)15-24/h4-10,12,14-16,19-20,33H,17-18H2,1-3H3,(H,34,35,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis				Bioorg Med Chem Lett 22: 456-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.103 BindingDB Entry DOI: 10.7270/Q2NV9JP4
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50338593 (3-(4-(3-chloro-4-(3-fluorobenzyloxy)phenylamino)-6...) Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1\C=C(/F)C(=O)NCCN1CCCC1 Show InChI InChI=1S/C27H28ClF2N5O2/c1-18-22(15-24(30)27(36)31-9-12-35-10-2-3-11-35)26(33-17-32-18)34-21-7-8-25(23(28)14-21)37-16-19-5-4-6-20(29)13-19/h4-8,13-15,17H,2-3,9-12,16H2,1H3,(H,31,36)(H,32,33,34)/b24-15-	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of EGFR by homogeneous time-resolved fluorescence assay				Bioorg Med Chem Lett 21: 1601-6 (2011) Article DOI: 10.1016/j.bmcl.2011.01.119 BindingDB Entry DOI: 10.7270/Q2RX9CCN
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50433907 (CHEMBL2380582) Show SMILES CCOc1cc2c(n[nH]c2cc1-c1cnn(C)c1)-c1cccc(c1)S(N)(=O)=O Show InChI InChI=1S/C19H19N5O3S/c1-3-27-18-9-16-17(8-15(18)13-10-21-24(2)11-13)22-23-19(16)12-5-4-6-14(7-12)28(20,25)26/h4-11H,3H2,1-2H3,(H,22,23)(H2,20,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072910 (CHEMBL3410083) Show SMILES CC(C)(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1 Show InChI InChI=1S/C26H34N6O2/c1-26(2,3)30-23-14-21(27-15-17-10-12-34-13-11-17)24-28-16-22(32(24)31-23)18-4-6-19(7-5-18)25(33)29-20-8-9-20/h4-7,14,16-17,20,27H,8-13,15H2,1-3H3,(H,29,33)(H,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072902 (CHEMBL3410075) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)cc(Oc3ccccc3)nn12 Show InChI InChI=1S/C28H29N5O3/c34-28(31-22-10-11-22)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-35-15-13-19)16-26(32-33(25)27)36-23-4-2-1-3-5-23/h1-9,16,18-19,22,29H,10-15,17H2,(H,31,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072904 (CHEMBL3410077) Show SMILES Fc1ccccc1Oc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1 Show InChI InChI=1S/C28H28FN5O3/c29-22-3-1-2-4-25(22)37-26-15-23(30-16-18-11-13-36-14-12-18)27-31-17-24(34(27)33-26)19-5-7-20(8-6-19)28(35)32-21-9-10-21/h1-8,15,17-18,21,30H,9-14,16H2,(H,32,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50433906 (CHEMBL2380583) Show SMILES CCOc1cc2c(n[nH]c2cc1-c1cnn(C)c1)-c1ccc(C)c(c1)S(N)(=O)=O Show InChI InChI=1S/C20H21N5O3S/c1-4-28-18-9-16-17(8-15(18)14-10-22-25(3)11-14)23-24-20(16)13-6-5-12(2)19(7-13)29(21,26)27/h5-11H,4H2,1-3H3,(H,23,24)(H2,21,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072908 (CHEMBL3410081) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)cc(NC3CCCC3)nn12 Show InChI InChI=1S/C27H34N6O2/c34-27(31-22-9-10-22)20-7-5-19(6-8-20)24-17-29-26-23(28-16-18-11-13-35-14-12-18)15-25(32-33(24)26)30-21-3-1-2-4-21/h5-8,15,17-18,21-22,28H,1-4,9-14,16H2,(H,30,32)(H,31,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072899 (CHEMBL3410072) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)cc(nn12)-c1ccc(cc1)C#N Show InChI InChI=1S/C29H28N6O2/c30-16-19-1-3-21(4-2-19)25-15-26(31-17-20-11-13-37-14-12-20)28-32-18-27(35(28)34-25)22-5-7-23(8-6-22)29(36)33-24-9-10-24/h1-8,15,18,20,24,31H,9-14,17H2,(H,33,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.20	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Mitogen-activated protein kinase 8 (Homo sapiens (Human))	BDBM15913 (2-pyridinecarboxamide deriv. 8c | 4-Amino-5-cyano-...) Show SMILES CCOc1nc(cc(N)c1C#N)C(=O)NCc1ccc(cc1)S(C)(=O)=O Show InChI InChI=1S/C17H18N4O4S/c1-3-25-17-13(9-18)14(19)8-15(21-17)16(22)20-10-11-4-6-12(7-5-11)26(2,23)24/h4-8H,3,10H2,1-2H3,(H2,19,21)(H,20,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of JNK1-mediated ATF2 phosphorylation after 1 hr by ELISA				ACS Med Chem Lett 3: 560-564 (2012) Article DOI: 10.1021/ml3000879 BindingDB Entry DOI: 10.7270/Q2RV0PZW
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072908 (CHEMBL3410081) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)cc(NC3CCCC3)nn12 Show InChI InChI=1S/C27H34N6O2/c34-27(31-22-9-10-22)20-7-5-19(6-8-20)24-17-29-26-23(28-16-18-11-13-35-14-12-18)15-25(32-33(24)26)30-21-3-1-2-4-21/h5-8,15,17-18,21-22,28H,1-4,9-14,16H2,(H,30,32)(H,31,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072909 (CHEMBL3410082) Show SMILES CC(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1 Show InChI InChI=1S/C25H32N6O2/c1-16(2)28-23-13-21(26-14-17-9-11-33-12-10-17)24-27-15-22(31(24)30-23)18-3-5-19(6-4-18)25(32)29-20-7-8-20/h3-6,13,15-17,20,26H,7-12,14H2,1-2H3,(H,28,30)(H,29,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	5.5	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072907 (CHEMBL3410080) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)cc(NC3CCCCC3)nn12 Show InChI InChI=1S/C28H36N6O2/c35-28(32-23-10-11-23)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-36-15-13-19)16-26(33-34(25)27)31-22-4-2-1-3-5-22/h6-9,16,18-19,22-23,29H,1-5,10-15,17H2,(H,31,33)(H,32,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	5.60	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072903 (CHEMBL3410076) Show SMILES Fc1ccc(Oc2cc(NCC3CCOCC3)c3ncc(-c4ccc(cc4)C(=O)NC4CC4)n3n2)cc1 Show InChI InChI=1S/C28H28FN5O3/c29-21-5-9-23(10-6-21)37-26-15-24(30-16-18-11-13-36-14-12-18)27-31-17-25(34(27)33-26)19-1-3-20(4-2-19)28(35)32-22-7-8-22/h1-6,9-10,15,17-18,22,30H,7-8,11-14,16H2,(H,32,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.60	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072910 (CHEMBL3410083) Show SMILES CC(C)(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1 Show InChI InChI=1S/C26H34N6O2/c1-26(2,3)30-23-14-21(27-15-17-10-12-34-13-11-17)24-28-16-22(32(24)31-23)18-4-6-19(7-5-18)25(33)29-20-8-9-20/h4-7,14,16-17,20,27H,8-13,15H2,1-3H3,(H,29,33)(H,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.20	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
40S ribosomal protein S27 (Homo sapiens (Human))	BDBM50420401 (CHEMBL2089255 | US11208696, Example 31) Show SMILES CC(C)(C)Nc1nc(Nc2ccc(cc2)C(N)=O)cc(N)c1C#N Show InChI InChI=1S/C17H20N6O/c1-17(2,3)23-16-12(9-18)13(19)8-14(22-16)21-11-6-4-10(5-7-11)15(20)24/h4-8H,1-3H3,(H2,20,24)(H4,19,21,22,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	6.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of Mps1-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				ACS Med Chem Lett 3: 560-564 (2012) Article DOI: 10.1021/ml3000879 BindingDB Entry DOI: 10.7270/Q2RV0PZW
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072904 (CHEMBL3410077) Show SMILES Fc1ccccc1Oc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1 Show InChI InChI=1S/C28H28FN5O3/c29-22-3-1-2-4-25(22)37-26-15-23(30-16-18-11-13-36-14-12-18)27-31-17-24(34(27)33-26)19-5-7-20(8-6-19)28(35)32-21-9-10-21/h1-8,15,17-18,21,30H,9-14,16H2,(H,32,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072898 (CHEMBL3410071) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)nc(cn12)-c1ccc(cc1)C#N Show InChI InChI=1S/C29H28N6O2/c30-15-19-1-3-21(4-2-19)25-18-35-26(22-5-7-23(8-6-22)29(36)33-24-9-10-24)17-32-28(35)27(34-25)31-16-20-11-13-37-14-12-20/h1-8,17-18,20,24H,9-14,16H2,(H,31,34)(H,33,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072907 (CHEMBL3410080) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)cc(NC3CCCCC3)nn12 Show InChI InChI=1S/C28H36N6O2/c35-28(32-23-10-11-23)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-36-15-13-19)16-26(33-34(25)27)31-22-4-2-1-3-5-22/h6-9,16,18-19,22-23,29H,1-5,10-15,17H2,(H,31,33)(H,32,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	6.60	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072902 (CHEMBL3410075) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)cc(Oc3ccccc3)nn12 Show InChI InChI=1S/C28H29N5O3/c34-28(31-22-10-11-22)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-35-15-13-19)16-26(32-33(25)27)36-23-4-2-1-3-5-23/h1-9,16,18-19,22,29H,10-15,17H2,(H,31,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.80	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50360459 (CHEMBL1934625) Show SMILES CN(C)Cc1ccc(cc1)C#Cc1c(C)ncnc1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1 Show InChI InChI=1S/C29H26ClFN4O/c1-20-26(13-11-21-7-9-22(10-8-21)17-35(2)3)29(33-19-32-20)34-25-12-14-28(27(30)16-25)36-18-23-5-4-6-24(31)15-23/h4-10,12,14-16,19H,17-18H2,1-3H3,(H,32,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis				Bioorg Med Chem Lett 22: 456-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.103 BindingDB Entry DOI: 10.7270/Q2NV9JP4
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072901 (CHEMBL3410074) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)cc(OC3CCCCC3)nn12 Show InChI InChI=1S/C28H35N5O3/c34-28(31-22-10-11-22)21-8-6-20(7-9-21)25-18-30-27-24(29-17-19-12-14-35-15-13-19)16-26(32-33(25)27)36-23-4-2-1-3-5-23/h6-9,16,18-19,22-23,29H,1-5,10-15,17H2,(H,31,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072903 (CHEMBL3410076) Show SMILES Fc1ccc(Oc2cc(NCC3CCOCC3)c3ncc(-c4ccc(cc4)C(=O)NC4CC4)n3n2)cc1 Show InChI InChI=1S/C28H28FN5O3/c29-21-5-9-23(10-6-21)37-26-15-24(30-16-18-11-13-36-14-12-18)27-31-17-25(34(27)33-26)19-1-3-20(4-2-19)28(35)32-22-7-8-22/h1-6,9-10,15,17-18,22,30H,7-8,11-14,16H2,(H,32,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.80	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50433904 (CHEMBL2380585) Show SMILES Cn1cc(cn1)-c1cc2[nH]nc(-c3cccc(c3)S(N)(=O)=O)c2cc1OC1CCCCC1 Show InChI InChI=1S/C23H25N5O3S/c1-28-14-16(13-25-28)19-11-21-20(12-22(19)31-17-7-3-2-4-8-17)23(27-26-21)15-6-5-9-18(10-15)32(24,29)30/h5-6,9-14,17H,2-4,7-8H2,1H3,(H,26,27)(H2,24,29,30)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	7.90	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50349102 (CHEMBL1236095 | US11208696, Example 3) Show SMILES CCc1cccc(CC)c1NC(=O)c1nn(C)c-2c1CCc1cnc(Nc3ccc(cc3OC(F)(F)F)C(=O)NC3CCN(C)CC3)nc-21 Show InChI InChI=1S/C35H39F3N8O3/c1-5-20-8-7-9-21(6-2)28(20)42-33(48)30-25-12-10-23-19-39-34(43-29(23)31(25)46(4)44-30)41-26-13-11-22(18-27(26)49-35(36,37)38)32(47)40-24-14-16-45(3)17-15-24/h7-9,11,13,18-19,24H,5-6,10,12,14-17H2,1-4H3,(H,40,47)(H,42,48)(H,39,41,43)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	8	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin)				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072909 (CHEMBL3410082) Show SMILES CC(C)Nc1cc(NCC2CCOCC2)c2ncc(-c3ccc(cc3)C(=O)NC3CC3)n2n1 Show InChI InChI=1S/C25H32N6O2/c1-16(2)28-23-13-21(26-14-17-9-11-33-12-10-17)24-27-15-22(31(24)30-23)18-3-5-19(6-4-18)25(32)29-20-7-8-20/h3-6,13,15-17,20,26H,7-12,14H2,1-2H3,(H,28,30)(H,29,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	8.40	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072897 (CHEMBL3410070) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)nc(cn12)-c1ccccc1 Show InChI InChI=1S/C28H29N5O2/c34-28(31-23-10-11-23)22-8-6-21(7-9-22)25-17-30-27-26(29-16-19-12-14-35-15-13-19)32-24(18-33(25)27)20-4-2-1-3-5-20/h1-9,17-19,23H,10-16H2,(H,29,32)(H,31,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	8.5	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of Mps1 (unknown origin)-mediated p38 MAPK phosphorylation after 90 mins by DELFIA assay				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM5445 (CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...) Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of Her-2 by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 456-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.103 BindingDB Entry DOI: 10.7270/Q2NV9JP4
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM5445 (CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...) Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of HER2 by homogeneous time-resolved fluorescence assay				Bioorg Med Chem Lett 21: 1601-6 (2011) Article DOI: 10.1016/j.bmcl.2011.01.119 BindingDB Entry DOI: 10.7270/Q2RX9CCN
					More data for this Ligand-Target Pair
Receptor tyrosine-protein kinase erbB-2 (Homo sapiens (Human))	BDBM5445 (CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...) Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of Her-2 by time-resolved fluorescence assay				Bioorg Med Chem Lett 22: 456-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.103 BindingDB Entry DOI: 10.7270/Q2NV9JP4
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50360458 (CHEMBL1934624) Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#Cc1ccc(CN2CCCC2)cc1 Show InChI InChI=1S/C31H28ClFN4O/c1-22-28(13-11-23-7-9-24(10-8-23)19-37-15-2-3-16-37)31(35-21-34-22)36-27-12-14-30(29(32)18-27)38-20-25-5-4-6-26(33)17-25/h4-10,12,14,17-18,21H,2-3,15-16,19-20H2,1H3,(H,34,35,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis				Bioorg Med Chem Lett 22: 456-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.103 BindingDB Entry DOI: 10.7270/Q2NV9JP4
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50338600 (CHEMBL1683974 | N-(3-chloro-4-(3-fluorobenzyloxy)p...) Show SMILES CCN1CCN(CCCC#Cc2c(C)ncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)CC1 Show InChI InChI=1S/C29H33ClFN5O/c1-3-35-14-16-36(17-15-35)13-6-4-5-10-26-22(2)32-21-33-29(26)34-25-11-12-28(27(30)19-25)37-20-23-8-7-9-24(31)18-23/h7-9,11-12,18-19,21H,3-4,6,13-17,20H2,1-2H3,(H,32,33,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of EGFR by homogeneous time-resolved fluorescence assay				Bioorg Med Chem Lett 21: 1601-6 (2011) Article DOI: 10.1016/j.bmcl.2011.01.119 BindingDB Entry DOI: 10.7270/Q2RX9CCN
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50072899 (CHEMBL3410072) Show SMILES O=C(NC1CC1)c1ccc(cc1)-c1cnc2c(NCC3CCOCC3)cc(nn12)-c1ccc(cc1)C#N Show InChI InChI=1S/C29H28N6O2/c30-16-19-1-3-21(4-2-19)25-15-26(31-17-20-11-13-37-14-12-20)28-32-18-27(35(28)34-25)22-5-7-23(8-6-22)29(36)33-24-9-10-24/h1-8,15,18,20,24,31H,9-14,17H2,(H,33,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.60	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of FLAG-tagged Mps1 autophosphorylation in human RERF-LC-AI cells expressing Tet-suppressible promotor after 3 hrs by immunoblotting				J Med Chem 58: 1760-75 (2015) Article DOI: 10.1021/jm501599u BindingDB Entry DOI: 10.7270/Q2FF3V2H
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50433908 (CHEMBL2380581) Show SMILES CCOc1cc2c([nH]nc2cc1-c1cn[nH]c1)-c1cccc(c1)S(N)(=O)=O Show InChI InChI=1S/C18H17N5O3S/c1-2-26-17-8-15-16(7-14(17)12-9-20-21-10-12)22-23-18(15)11-4-3-5-13(6-11)27(19,24)25/h3-10H,2H2,1H3,(H,20,21)(H,22,23)(H2,19,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.80	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5445 (CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...) Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis				Bioorg Med Chem Lett 22: 456-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.103 BindingDB Entry DOI: 10.7270/Q2NV9JP4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5445 (CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...) Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of EGFR by homogeneous time-resolved fluorescence assay				Bioorg Med Chem Lett 21: 1601-6 (2011) Article DOI: 10.1016/j.bmcl.2011.01.119 BindingDB Entry DOI: 10.7270/Q2RX9CCN
					More data for this Ligand-Target Pair				3D Structure (crystal)
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM5445 (CHEMBL554 | GW572016 | LAPATINIB DITOSYLATE | Lapa...) Show SMILES CS(=O)(=O)CCNCc1ccc(o1)-c1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1 Show InChI InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE MMDB PC cid PC sid PDB UniChem Patents Similars	DrugBank MMDB PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of EGFR phosphorylation in EGF-stimulated human A431 after 2 hrs by Western blot analysis				Bioorg Med Chem Lett 22: 456-60 (2011) Article DOI: 10.1016/j.bmcl.2011.10.103 BindingDB Entry DOI: 10.7270/Q2NV9JP4
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM50433903 (CHEMBL2380586) Show SMILES Cn1cc(cn1)-c1cc2[nH]nc(-c3cccc(c3)S(N)(=O)=O)c2cc1NC1CCCCC1 Show InChI InChI=1S/C23H26N6O2S/c1-29-14-16(13-25-29)19-11-22-20(12-21(19)26-17-7-3-2-4-8-17)23(28-27-22)15-6-5-9-18(10-15)32(24,30)31/h5-6,9-14,17,26H,2-4,7-8H2,1H3,(H,27,28)(H2,24,30,31)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi Pharmaceutical Research Center Curated by ChEMBL					Assay Description Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA				J Med Chem 56: 4343-56 (2013) Article DOI: 10.1021/jm4000215 BindingDB Entry DOI: 10.7270/Q2SF2XJB
					More data for this Ligand-Target Pair
Epidermal growth factor receptor (Homo sapiens (Human))	BDBM50338599 (CHEMBL1683973 | N-(3-chloro-4-(3-fluorobenzyloxy)p...) Show SMILES Cc1ncnc(Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)c1C#CCCCN1CCCC1 Show InChI InChI=1S/C27H28ClFN4O/c1-20-24(10-3-2-4-13-33-14-5-6-15-33)27(31-19-30-20)32-23-11-12-26(25(28)17-23)34-18-21-8-7-9-22(29)16-21/h7-9,11-12,16-17,19H,2,4-6,13-15,18H2,1H3,(H,30,31,32)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
Shionogi& Co., Ltd Curated by ChEMBL					Assay Description Inhibition of EGFR by homogeneous time-resolved fluorescence assay				Bioorg Med Chem Lett 21: 1601-6 (2011) Article DOI: 10.1016/j.bmcl.2011.01.119 BindingDB Entry DOI: 10.7270/Q2RX9CCN
					More data for this Ligand-Target Pair

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