Compile Data Set for Download or QSAR

Found 524 hits with Last Name = 'kido' and Initial = 'y'   

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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50569350 (CHEMBL4861687) Show SMILES CC1(Cc2c(F)cncc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |c:12| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 in human SH-SY5Y cells expressing APP assessed as reduction in Abeta40 by HTRF assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113270 BindingDB Entry DOI: 10.7270/Q21R6V8Q
					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	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50569349 (CHEMBL4865090) Show SMILES CC1(Cc2c(F)nccc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |c:12| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.360	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 in human SH-SY5Y cells expressing APP assessed as reduction in Abeta40 by HTRF assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113270 BindingDB Entry DOI: 10.7270/Q21R6V8Q
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50505569 (CHEMBL4557670) Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:4| Show InChI InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	0.380	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells expressing human wild type amyloid precursor protein assessed as reduction in amyloidbeta40 production inc...				J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 BindingDB Entry DOI: 10.7270/Q2CJ8HRN
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50569352 (CHEMBL4868952) Show SMILES C[C@]1(Cc2c(F)nccc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:12| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.410	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 in human SH-SY5Y cells expressing APP assessed as reduction in Abeta40 by HTRF assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113270 BindingDB Entry DOI: 10.7270/Q21R6V8Q
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204940 (I-25) Show SMILES C[C@@]1(N=C(N)O[C@H](CF)[C@@H]1F)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C19H16F3N5O2/c1-19(16(22)15(7-20)29-18(24)27-19)12-6-11(3-4-13(12)21)26-17(28)14-5-2-10(8-23)9-25-14/h2-6,9,15-16H,7H2,1H3,(H2,24,27)(H,26,28)/t15-,16+,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	0.580	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432632 (CHEMBL2347211) Show SMILES C[C@]1(CCSC(N)=N1)c1cc(NC(=O)c2ccc(Cl)cn2)ccc1F |r,c:6| Show InChI InChI=1S/C17H16ClFN4OS/c1-17(6-7-25-16(20)23-17)12-8-11(3-4-13(12)19)22-15(24)14-5-2-10(18)9-21-14/h2-5,8-9H,6-7H2,1H3,(H2,20,23)(H,22,24)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	0.840	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 (unknown origin) assessed as reduction in amyloid beta production by cell based assay				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50462004 (CHEMBL4226007) Show SMILES [H][C@@]1(OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F)[C@@H](C)F |r,c:4| Show InChI InChI=1S/C19H19F4N5O3/c1-9(21)15-16(23)19(2,28-18(24)31-15)11-5-10(3-4-12(11)22)27-17(29)13-6-26-14(7-25-13)30-8-20/h3-7,9,15-16H,8H2,1-2H3,(H2,24,28)(H,27,29)/t9-,15-,16+,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD 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
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair
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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50569345 (CHEMBL4876909) Show SMILES CC1(Cc2ccncc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |c:11| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD 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
TBA					Assay Description Inhibition of BACE1 in human SH-SY5Y cells expressing APP assessed as reduction in Abeta40 by HTRF assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113270 BindingDB Entry DOI: 10.7270/Q21R6V8Q
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50569348 (CHEMBL4856179) Show SMILES CC1(Cc2cnccc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |c:11| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD 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
TBA					Assay Description Inhibition of BACE1 in human SH-SY5Y cells expressing APP assessed as reduction in Abeta40 by HTRF assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113270 BindingDB Entry DOI: 10.7270/Q21R6V8Q
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM204994 (I-27) Show SMILES C[C@@]1(N=C(N)O[C@H](CF)[C@@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C18H17F4N5O3/c1-18(15(22)13(5-19)30-17(23)27-18)10-4-9(2-3-11(10)21)26-16(28)12-6-25-14(7-24-12)29-8-20/h2-4,6-7,13,15H,5,8H2,1H3,(H2,23,27)(H,26,28)/t13-,15+,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD 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
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50462005 (CHEMBL4227313) Show SMILES COc1cnc(cn1)C(=O)Nc1ccc(F)c(c1)[C@@]1(C)N=C(N)O[C@H](CF)[C@@H]1F |r,t:22| Show InChI InChI=1S/C18H18F3N5O3/c1-18(15(21)13(6-19)29-17(22)26-18)10-5-9(3-4-11(10)20)25-16(27)12-7-24-14(28-2)8-23-12/h3-5,7-8,13,15H,6H2,1-2H3,(H2,22,26)(H,25,27)/t13-,15+,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50462001 (CHEMBL4227054) Show SMILES C[C@@]1(N=C(N)O[C@H](CF)[C@@H]1F)c1cc(NC(=O)c2ncc(cc2Cl)C#N)ccc1F |r,t:2| Show InChI InChI=1S/C19H15ClF3N5O2/c1-19(16(23)14(6-21)30-18(25)28-19)11-5-10(2-3-13(11)22)27-17(29)15-12(20)4-9(7-24)8-26-15/h2-5,8,14,16H,6H2,1H3,(H2,25,28)(H,27,29)/t14-,16+,19-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	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
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					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)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50462002 (CHEMBL4226994) Show SMILES CC(F)(F)[C@H]1OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:7| Show InChI InChI=1S/C19H18F5N5O3/c1-18(14(22)15(19(2,23)24)32-17(25)29-18)10-5-9(3-4-11(10)21)28-16(30)12-6-27-13(7-26-12)31-8-20/h3-7,14-15H,8H2,1-2H3,(H2,25,29)(H,28,30)/t14-,15-,18+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.90	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50462007 (CHEMBL4225154) Show SMILES [H][C@@]1(OC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F)[C@H](C)F |r,c:4| Show InChI InChI=1S/C19H19F4N5O3/c1-9(21)15-16(23)19(2,28-18(24)31-15)11-5-10(3-4-12(11)22)27-17(29)13-6-26-14(7-25-13)30-8-20/h3-7,9,15-16H,8H2,1-2H3,(H2,24,28)(H,27,29)/t9-,15+,16-,19+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair
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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50462008 (CHEMBL4227851) Show SMILES C[C@@]1(N=C(N)O[C@@H]([C@@H]1F)C1(F)CC1)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C20H19F4N5O3/c1-19(15(23)16(20(24)4-5-20)32-18(25)29-19)11-6-10(2-3-12(11)22)28-17(30)13-7-27-14(8-26-13)31-9-21/h2-3,6-8,15-16H,4-5,9H2,1H3,(H2,25,29)(H,28,30)/t15-,16-,19+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM27707 (4-{1-[3-(8-chloro-4-oxo-3,4-dihydroquinazolin-2-yl...) Show SMILES Clc1cccc2c1nc(CCCN1CCC(=CC1)c1ccc(cc1)C#N)[nH]c2=O |c:16| Show InChI InChI=1S/C23H21ClN4O/c24-20-4-1-3-19-22(20)26-21(27-23(19)29)5-2-12-28-13-10-18(11-14-28)17-8-6-16(15-25)7-9-17/h1,3-4,6-10H,2,5,11-14H2,(H,26,27,29)	PDB MMDB UniProtKB/SwissProt B.MOAD 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	8.0	23
Fujisawa Pharmaceutical Co. Ltd					Assay Description To assess the inhibitory activity of novel inhibitors, the PARP enzyme assay was carried out in reaction mixture consisting of activated salmon teste...				Bioorg Med Chem 14: 1378-90 (2006) Article DOI: 10.1016/j.bmc.2005.09.061 BindingDB Entry DOI: 10.7270/Q2610XPZ
					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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50462011 (CHEMBL4226467) Show SMILES C[C@@]1(N=C(N)O[C@H](CF)[C@@H]1F)c1cc(NC(=O)c2ccc(F)cn2)ccc1F |r,t:2| Show InChI InChI=1S/C18H16F4N4O2/c1-18(15(22)14(7-19)28-17(23)26-18)11-6-10(3-4-12(11)21)25-16(27)13-5-2-9(20)8-24-13/h2-6,8,14-15H,7H2,1H3,(H2,23,26)(H,25,27)/t14-,15+,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50457586 (CHEMBL4213486) Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:8,t:2| Show InChI InChI=1S/C19H15F2N5O2/c1-19(7-13(8-20)28-18(23)26-19)14-6-12(3-4-15(14)21)25-17(27)16-5-2-11(9-22)10-24-16/h2-7,10H,8H2,1H3,(H2,23,26)(H,25,27)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	3.60	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					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))	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))	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432609 (CHEMBL2347203 | US8999980, I-6) Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:6| Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD 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
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50432609 (CHEMBL2347203 | US8999980, I-6) Show SMILES C[C@]1(CCOC(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,c:6| Show InChI InChI=1S/C18H16FN5O2/c1-18(6-7-26-17(21)24-18)13-8-12(3-4-14(13)19)23-16(25)15-5-2-11(9-20)10-22-15/h2-5,8,10H,6-7H2,1H3,(H2,21,24)(H,23,25)/t18-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD 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
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair				3D Structure (crystal)
Beta-secretase 1 (Homo sapiens (Human))	BDBM50462006 (CHEMBL4226730) Show SMILES C[C@@]1(N=C(N)O[C@H](CF)[C@@H]1F)c1cc(NC(=O)c2cnc(cn2)C(F)F)ccc1F |r,t:2| Show InChI InChI=1S/C18H16F5N5O2/c1-18(14(21)13(5-19)30-17(24)28-18)9-4-8(2-3-10(9)20)27-16(29)12-7-25-11(6-26-12)15(22)23/h2-4,6-7,13-15H,5H2,1H3,(H2,24,28)(H,27,29)/t13-,14+,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.70	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells harboring wild-type human beta-APP assessed as reduction in secreted amyloid beta (1 to 40) after 24 hrs b...				J Med Chem 61: 5525-5546 (2018) Article DOI: 10.1021/acs.jmedchem.8b00011 BindingDB Entry DOI: 10.7270/Q2SB48DD
					More data for this Ligand-Target Pair
Beta-secretase 1 (Homo sapiens (Human))	BDBM50569346 (CHEMBL4847576) Show SMILES CC1(Cc2ncccc2C(N)=N1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |c:11| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.10	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of BACE1 in human SH-SY5Y cells expressing APP assessed as reduction in Abeta40 by HTRF assay				Citation and Details Article DOI: 10.1016/j.ejmech.2021.113270 BindingDB Entry DOI: 10.7270/Q21R6V8Q
					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	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
Beta-secretase 1 (Homo sapiens (Human))	BDBM153632 (US8999980, I-54) Show SMILES CC1=C[C@](C)(N=C(N)O1)c1cc(NC(=O)c2ccc(cn2)C#N)ccc1F |r,t:1,5| Show InChI InChI=1S/C19H16FN5O2/c1-11-8-19(2,25-18(22)27-11)14-7-13(4-5-15(14)20)24-17(26)16-6-3-12(9-21)10-23-16/h3-8,10H,1-2H3,(H2,22,25)(H,24,26)/t19-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.40	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50505569 (CHEMBL4557670) Show SMILES C[C@H]1SC(N)=N[C@@](C)([C@H]1F)c1cc(NC(=O)c2cnc(OCF)cn2)ccc1F |r,c:4| Show InChI InChI=1S/C18H18F3N5O2S/c1-9-15(21)18(2,26-17(22)29-9)11-5-10(3-4-12(11)20)25-16(27)13-6-24-14(7-23-13)28-8-19/h3-7,9,15H,8H2,1-2H3,(H2,22,26)(H,25,27)/t9-,15+,18-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of recombinant human BACE1 incubated for 3 hrs using APP derived peptide as substrate by HTRF assay				J Med Chem 62: 9331-9337 (2019) Article DOI: 10.1021/acs.jmedchem.9b01140 BindingDB Entry DOI: 10.7270/Q2CJ8HRN
					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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50457587 (CHEMBL4207430) Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2coc(CF)n2)ccc1F |r,c:8,t:2| Show InChI InChI=1S/C17H15F3N4O3/c1-17(5-10(6-18)27-16(21)24-17)11-4-9(2-3-12(11)20)22-15(25)13-8-26-14(7-19)23-13/h2-5,8H,6-7H2,1H3,(H2,21,24)(H,22,25)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.80	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					More data for this Ligand-Target Pair
Poly [ADP-ribose] polymerase 1 (Homo sapiens (Human))	BDBM50151035 (4-{1-[3-(4-Oxo-3,4-dihydro-quinazolin-2-yl)-propyl...) Show SMILES O=c1[nH]c(CCCN2CCC(=CC2)c2ccc(cc2)C#N)nc2ccccc12 |c:10| Show InChI InChI=1S/C23H22N4O/c24-16-17-7-9-18(10-8-17)19-11-14-27(15-12-19)13-3-6-22-25-21-5-2-1-4-20(21)23(28)26-22/h1-2,4-5,7-11H,3,6,12-15H2,(H,25,26,28)	PDB MMDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6	n/a	n/a	n/a	n/a	n/a	n/a
Fujisawa Pharmaceutical Co., Ltd. Curated by ChEMBL					Assay Description In vitro inhibitory concentration against human recombinant Poly (ADP-ribose) polymerase 1				J Med Chem 47: 4151-4 (2004) Article DOI: 10.1021/jm0499256 BindingDB Entry DOI: 10.7270/Q21G0KQ6
					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
Beta-secretase 1 (Homo sapiens (Human))	BDBM50457599 (CHEMBL4212335) Show SMILES C[C@]1(C=C(CF)OC(N)=N1)c1cc(NC(=O)c2coc(n2)C(F)F)ccc1F |r,c:8,t:2| Show InChI InChI=1S/C17H14F4N4O3/c1-17(5-9(6-18)28-16(22)25-17)10-4-8(2-3-11(10)19)23-14(26)12-7-27-15(24-12)13(20)21/h2-5,7,13H,6H2,1H3,(H2,22,25)(H,23,26)/t17-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.5	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Inhibition of BACE1 in human SH-SY5Y cells transfected with human wild type beta-APP assessed as reduction in amyloid beta (1 to 40) levels after 24 ...				J Med Chem 61: 5122-5137 (2018) Article DOI: 10.1021/acs.jmedchem.8b00002 BindingDB Entry DOI: 10.7270/Q27W6FSQ
					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))	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

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