Compile Data Set for Download or QSAR

Found 1270 hits with Last Name = 'kosemund' 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
Adenosine receptor A2b (Homo sapiens (Human))	BDBM415448 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoimida...) Show SMILES CCn1c(=O)n(CCOC)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C16H22N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h4-9H2,1-3H3,(H,17,22)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM415450 (3-Isopropyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoi...) Show SMILES COCCn1c2sc(CN3CCNC3=O)c(C)c2c(=O)n(C(C)C)c1=O Show InChI InChI=1S/C17H24N4O4S/c1-10(2)21-14(22)13-11(3)12(9-19-6-5-18-16(19)23)26-15(13)20(17(21)24)7-8-25-4/h10H,5-9H2,1-4H3,(H,18,23)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM415451 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxo-2,3-...) Show SMILES CCn1c(=O)n(CCOC)c2sc(Cn3cc[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C16H20N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h5-6H,4,7-9H2,1-3H3,(H,17,22)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	2.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM415449 (3-Ethyl-5-methyl-1-(oxetan-2-ylmethyl)-6-[(2-oxoim...) Show SMILES CCn1c(=O)n(CC2CCO2)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C17H22N4O4S/c1-3-20-14(22)13-10(2)12(9-19-6-5-18-16(19)23)26-15(13)21(17(20)24)8-11-4-7-25-11/h11H,3-9H2,1-2H3,(H,18,23)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	5.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM415452 (3-Ethyl-5-methyl-6-[(5-oxo-4,5-dihydro-1H-1,2,4-tr...) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(Cn3nc[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C15H16F3N5O3S/c1-3-21-11(24)10-8(2)9(6-23-13(25)19-7-20-23)27-12(10)22(14(21)26)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H,19,20,25)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2b (Homo sapiens (Human))	BDBM415453 (3-Ethyl-5-methyl-6-[(5-oxo-1,5-dihydro-4H-1,2,4-tr...) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(Cn3cn[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C15H16F3N5O3S/c1-3-22-11(24)10-8(2)9(6-21-7-19-20-13(21)25)27-12(10)23(14(22)26)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H,20,25)	PDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	12	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM415451 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxo-2,3-...) Show SMILES CCn1c(=O)n(CCOC)c2sc(Cn3cc[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C16H20N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h5-6H,4,7-9H2,1-3H3,(H,17,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	100	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM415448 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoimida...) Show SMILES CCn1c(=O)n(CCOC)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C16H22N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h4-9H2,1-3H3,(H,17,22)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM415450 (3-Isopropyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoi...) Show SMILES COCCn1c2sc(CN3CCNC3=O)c(C)c2c(=O)n(C(C)C)c1=O Show InChI InChI=1S/C17H24N4O4S/c1-10(2)21-14(22)13-11(3)12(9-19-6-5-18-16(19)23)26-15(13)20(17(21)24)7-8-25-4/h10H,5-9H2,1-4H3,(H,18,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	270	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM415449 (3-Ethyl-5-methyl-1-(oxetan-2-ylmethyl)-6-[(2-oxoim...) Show SMILES CCn1c(=O)n(CC2CCO2)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C17H22N4O4S/c1-3-20-14(22)13-10(2)12(9-19-6-5-18-16(19)23)26-15(13)21(17(20)24)8-11-4-7-25-11/h11H,3-9H2,1-2H3,(H,18,23)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	280	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM415448 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoimida...) Show SMILES CCn1c(=O)n(CCOC)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C16H22N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h4-9H2,1-3H3,(H,17,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM415453 (3-Ethyl-5-methyl-6-[(5-oxo-1,5-dihydro-4H-1,2,4-tr...) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(Cn3cn[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C15H16F3N5O3S/c1-3-22-11(24)10-8(2)9(6-21-7-19-20-13(21)25)27-12(10)23(14(22)26)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H,20,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	330	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM415451 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxo-2,3-...) Show SMILES CCn1c(=O)n(CCOC)c2sc(Cn3cc[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C16H20N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h5-6H,4,7-9H2,1-3H3,(H,17,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	590	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM415453 (3-Ethyl-5-methyl-6-[(5-oxo-1,5-dihydro-4H-1,2,4-tr...) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(Cn3cn[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C15H16F3N5O3S/c1-3-22-11(24)10-8(2)9(6-21-7-19-20-13(21)25)27-12(10)23(14(22)26)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H,20,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	790	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM415449 (3-Ethyl-5-methyl-1-(oxetan-2-ylmethyl)-6-[(2-oxoim...) Show SMILES CCn1c(=O)n(CC2CCO2)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C17H22N4O4S/c1-3-20-14(22)13-10(2)12(9-19-6-5-18-16(19)23)26-15(13)21(17(20)24)8-11-4-7-25-11/h11H,3-9H2,1-2H3,(H,18,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	950	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM415450 (3-Isopropyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoi...) Show SMILES COCCn1c2sc(CN3CCNC3=O)c(C)c2c(=O)n(C(C)C)c1=O Show InChI InChI=1S/C17H24N4O4S/c1-10(2)21-14(22)13-11(3)12(9-19-6-5-18-16(19)23)26-15(13)20(17(21)24)7-8-25-4/h10H,5-9H2,1-4H3,(H,18,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.10E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM415452 (3-Ethyl-5-methyl-6-[(5-oxo-4,5-dihydro-1H-1,2,4-tr...) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(Cn3nc[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C15H16F3N5O3S/c1-3-21-11(24)10-8(2)9(6-23-13(25)19-7-20-23)27-12(10)22(14(21)26)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H,19,20,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.50E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A2a (Homo sapiens (Human))	BDBM415452 (3-Ethyl-5-methyl-6-[(5-oxo-4,5-dihydro-1H-1,2,4-tr...) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(Cn3nc[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C15H16F3N5O3S/c1-3-21-11(24)10-8(2)9(6-23-13(25)19-7-20-23)27-12(10)22(14(21)26)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H,19,20,25)	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A1 (Homo sapiens (Human))	BDBM415453 (3-Ethyl-5-methyl-6-[(5-oxo-1,5-dihydro-4H-1,2,4-tr...) Show SMILES CCn1c(=O)n(CCC(F)(F)F)c2sc(Cn3cn[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C15H16F3N5O3S/c1-3-22-11(24)10-8(2)9(6-21-7-19-20-13(21)25)27-12(10)23(14(22)26)5-4-15(16,17)18/h7H,3-6H2,1-2H3,(H,20,25)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.30E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM415449 (3-Ethyl-5-methyl-1-(oxetan-2-ylmethyl)-6-[(2-oxoim...) Show SMILES CCn1c(=O)n(CC2CCO2)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C17H22N4O4S/c1-3-20-14(22)13-10(2)12(9-19-6-5-18-16(19)23)26-15(13)21(17(20)24)8-11-4-7-25-11/h11H,3-9H2,1-2H3,(H,18,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	6.80E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM415448 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoimida...) Show SMILES CCn1c(=O)n(CCOC)c2sc(CN3CCNC3=O)c(C)c2c1=O Show InChI InChI=1S/C16H22N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h4-9H2,1-3H3,(H,17,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.10E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM415451 (3-Ethyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxo-2,3-...) Show SMILES CCn1c(=O)n(CCOC)c2sc(Cn3cc[nH]c3=O)c(C)c2c1=O Show InChI InChI=1S/C16H20N4O4S/c1-4-19-13(21)12-10(2)11(9-18-6-5-17-15(18)22)25-14(12)20(16(19)23)7-8-24-3/h5-6H,4,7-9H2,1-3H3,(H,17,22)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.40E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
Adenosine receptor A3 (Homo sapiens (Human))	BDBM415450 (3-Isopropyl-1-(2-methoxyethyl)-5-methyl-6-[(2-oxoi...) Show SMILES COCCn1c2sc(CN3CCNC3=O)c(C)c2c(=O)n(C(C)C)c1=O Show InChI InChI=1S/C17H24N4O4S/c1-10(2)21-14(22)13-11(3)12(9-19-6-5-18-16(19)23)26-15(13)20(17(21)24)7-8-25-4/h10H,5-9H2,1-4H3,(H,18,23)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.60E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description The binding properties of the test compounds on adenosine receptors were determined in binding studies with radioligands. For this purpose, membrane ...				US Patent US10428083 (2019) BindingDB Entry DOI: 10.7270/Q2Z03BH9
					More data for this Ligand-Target Pair
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))	BDBM236684 (US9388140, 25) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCC3CCOCC3)cc(Oc3cccc(F)c3F)cc12 Show InChI InChI=1S/C30H30F2N4O3/c1-18-13-21(7-8-23(18)30(37)35-20-5-6-20)36-17-34-29-25(33-16-19-9-11-38-12-10-19)14-22(15-26(29)36)39-27-4-2-3-24(31)28(27)32/h2-4,7-8,13-15,17,19-20,33H,5-6,9-12,16H2,1H3,(H,35,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	7.7	22
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9388140 (2016) BindingDB Entry DOI: 10.7270/Q2BP01QF
					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))	BDBM236661 (US9388140, 2) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(cc12)-c1ccncc1 Show InChI InChI=1S/C26H24F3N5O/c1-16-12-20(4-5-21(16)25(35)33-19-2-3-19)34-15-32-24-22(31-11-8-26(27,28)29)13-18(14-23(24)34)17-6-9-30-10-7-17/h4-7,9-10,12-15,19,31H,2-3,8,11H2,1H3,(H,33,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	7.7	22
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9388140 (2016) BindingDB Entry DOI: 10.7270/Q2BP01QF
					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))	BDBM236713 (US9388140, 54) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3ccccc3O)cc12 Show InChI InChI=1S/C27H25F3N4O3/c1-16-12-18(8-9-20(16)26(36)33-17-6-7-17)34-15-32-25-21(31-11-10-27(28,29)30)13-19(14-22(25)34)37-24-5-3-2-4-23(24)35/h2-5,8-9,12-15,17,31,35H,6-7,10-11H2,1H3,(H,33,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.200	n/a	n/a	n/a	n/a	7.7	22
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9388140 (2016) BindingDB Entry DOI: 10.7270/Q2BP01QF
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM258444 (US9512130, 2) Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncc(-c4ccc(C(=O)NC5CC5)c(C)c4)n3n2)c(F)c1F Show InChI InChI=1S/C27H24F5N5O3/c1-14-11-15(3-6-17(14)26(38)35-16-4-5-16)19-13-34-25-18(33-10-9-27(30,31)32)12-22(36-37(19)25)40-21-8-7-20(39-2)23(28)24(21)29/h3,6-8,11-13,16,33H,4-5,9-10H2,1-2H3,(H,35,38)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	0.25	n/a	n/a	n/a	n/a	n/a	n/a
Bayer AG Curated by ChEMBL					Assay Description Inhibition of MPS1 in human HeLa cells assessed as reduction in spindle assembly checkpoint incubated for 4 hrs by p-histone H3/Hoechst 33342 stainin...				J Med Chem 63: 8025-8042 (2020) Article DOI: 10.1021/acs.jmedchem.9b02035 BindingDB Entry DOI: 10.7270/Q2MP56VP
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM236715 (US9388140, 56) Show SMILES CNC(=O)c1ccc(cc1C)-n1cnc2c(NCCC(F)(F)F)cc(Oc3ccccc3O)cc12 Show InChI InChI=1S/C25H23F3N4O3/c1-15-11-16(7-8-18(15)24(34)29-2)32-14-31-23-19(30-10-9-25(26,27)28)12-17(13-20(23)32)35-22-6-4-3-5-21(22)33/h3-8,11-14,30,33H,9-10H2,1-2H3,(H,29,34)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.300	n/a	n/a	n/a	n/a	7.7	22
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9388140 (2016) BindingDB Entry DOI: 10.7270/Q2BP01QF
					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))	BDBM236683 (BDBM236703 | US9388140, 24) Show SMILES COc1ccc(Oc2cc(NCC3CCOCC3)c3ncn(-c4ccc(C(=O)NC5CC5)c(C)c4)c3c2)cc1F Show InChI InChI=1S/C31H33FN4O4/c1-19-13-22(5-7-25(19)31(37)35-21-3-4-21)36-18-34-30-27(33-17-20-9-11-39-12-10-20)15-24(16-28(30)36)40-23-6-8-29(38-2)26(32)14-23/h5-8,13-16,18,20-21,33H,3-4,9-12,17H2,1-2H3,(H,35,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	7.7	22
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9388140 (2016) BindingDB Entry DOI: 10.7270/Q2BP01QF
					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))	BDBM236673 (BDBM236695 | US9388140, 14) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3cccc(F)c3F)cc12 Show InChI InChI=1S/C27H23F5N4O2/c1-15-11-17(7-8-19(15)26(37)35-16-5-6-16)36-14-34-25-21(33-10-9-27(30,31)32)12-18(13-22(25)36)38-23-4-2-3-20(28)24(23)29/h2-4,7-8,11-14,16,33H,5-6,9-10H2,1H3,(H,35,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	7.7	22
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9388140 (2016) BindingDB Entry DOI: 10.7270/Q2BP01QF
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM236747 (US9388140, 91) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3cccc(F)c3O)cc12 Show InChI InChI=1S/C27H24F4N4O3/c1-15-11-17(7-8-19(15)26(37)34-16-5-6-16)35-14-33-24-21(32-10-9-27(29,30)31)12-18(13-22(24)35)38-23-4-2-3-20(28)25(23)36/h2-4,7-8,11-14,16,32,36H,5-6,9-10H2,1H3,(H,34,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	7.7	22
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9388140 (2016) BindingDB Entry DOI: 10.7270/Q2BP01QF
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM236697 (US9388140, 38) Show SMILES COc1ccc(Oc2cc(NCCC(F)(F)F)c3ncn(-c4ccc(cc4)C(=O)NC4CC4)c3c2)cc1F Show InChI InChI=1S/C27H24F4N4O3/c1-37-24-9-8-19(12-21(24)28)38-20-13-22(32-11-10-27(29,30)31)25-23(14-20)35(15-33-25)18-6-2-16(3-7-18)26(36)34-17-4-5-17/h2-3,6-9,12-15,17,32H,4-5,10-11H2,1H3,(H,34,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	7.7	22
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9388140 (2016) BindingDB Entry DOI: 10.7270/Q2BP01QF
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM236668 (US9388140, 9) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCC3CCOCC3)cc(Oc3cccc(F)c3)cc12 Show InChI InChI=1S/C30H31FN4O3/c1-19-13-23(7-8-26(19)30(36)34-22-5-6-22)35-18-33-29-27(32-17-20-9-11-37-12-10-20)15-25(16-28(29)35)38-24-4-2-3-21(31)14-24/h2-4,7-8,13-16,18,20,22,32H,5-6,9-12,17H2,1H3,(H,34,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.400	n/a	n/a	n/a	n/a	7.7	22
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9388140 (2016) BindingDB Entry DOI: 10.7270/Q2BP01QF
					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))	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))	BDBM236673 (BDBM236695 | US9388140, 14) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3cccc(F)c3F)cc12 Show InChI InChI=1S/C27H23F5N4O2/c1-15-11-17(7-8-19(15)26(37)35-16-5-6-16)36-14-34-25-21(33-10-9-27(30,31)32)12-18(13-22(25)36)38-23-4-2-3-20(28)24(23)29/h2-4,7-8,11-14,16,33H,5-6,9-10H2,1H3,(H,35,37)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	7.7	22
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9388140 (2016) BindingDB Entry DOI: 10.7270/Q2BP01QF
					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))	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))	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))	BDBM236696 (US9388140, 37) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3ccccc3)cc12 Show InChI InChI=1S/C27H25F3N4O2/c1-17-13-19(9-10-22(17)26(35)33-18-7-8-18)34-16-32-25-23(31-12-11-27(28,29)30)14-21(15-24(25)34)36-20-5-3-2-4-6-20/h2-6,9-10,13-16,18,31H,7-8,11-12H2,1H3,(H,33,35)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.5	n/a	n/a	n/a	n/a	7.7	22
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9388140 (2016) BindingDB Entry DOI: 10.7270/Q2BP01QF
					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
Glutathione S-transferase A1/Isoform 2 of MAP kinase-interacting serine/threonine-protein kinase 1 (MNK1a) [T344D] (Homo sapiens (Human))	BDBM218770 (US9296757, 92) Show SMILES COc1cc2[nH]c(=O)sc2cc1Nc1ncnc2sc3CC(CCc3c12)C(=O)N(CCN(C)C)Cc1ccccc1 |w:21.30| Show InChI	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	7.5	22
BAYER PHARMA AKTIENGESELLSCHAFT US Patent					Assay Description For the assay 50 nL of a 100 fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9296757 (2016) BindingDB Entry DOI: 10.7270/Q2XK8DD7
					More data for this Ligand-Target Pair
Dual specificity protein kinase TTK (Homo sapiens (Human))	BDBM236766 (US9388140, 111) Show SMILES Cc1cc(ccc1C(=O)NC1CC1)-n1cnc2c(NCCC(F)(F)F)cc(Oc3cccc(O)c3)cc12 Show InChI InChI=1S/C27H25F3N4O3/c1-16-11-18(7-8-22(16)26(36)33-17-5-6-17)34-15-32-25-23(31-10-9-27(28,29)30)13-21(14-24(25)34)37-20-4-2-3-19(35)12-20/h2-4,7-8,11-15,17,31,35H,5-6,9-10H2,1H3,(H,33,36)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	0.600	n/a	n/a	n/a	n/a	7.7	22
Bayer Intellectual Property GmbH US Patent					Assay Description For the assay 50 nL of a 100-fold concentrated solution of the test compound in DMSO was pipetted into a black low volume 384 well microtiter plate (...				US Patent US9388140 (2016) BindingDB Entry DOI: 10.7270/Q2BP01QF
					More data for this Ligand-Target Pair

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