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Compile Data Set for Download or QSAR

Found 43 hits with Last Name = 'demartino' and Initial = 'mp'   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467984
PNG
(CHEMBL4293287)
Show SMILES COc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C19H24N4O3S/c1-11-12(2)22-23-18(11)21-14-7-8-20-15-10-16(26-6)17(9-13(14)15)27(24,25)19(3,4)5/h7-10H,1-6H3,(H2,20,21,22,23)
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467989
PNG
(CHEMBL4282034)
Show SMILES CCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C20H26N4O3S/c1-7-27-17-11-16-14(10-18(17)28(25,26)20(4,5)6)15(8-9-21-16)22-19-12(2)13(3)23-24-19/h8-11H,7H2,1-6H3,(H2,21,22,23,24)
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n/an/a 1.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467986
PNG
(CHEMBL4289904)
Show SMILES Cc1[nH]nc(Nc2ccnc3cc(OCCO)c(cc23)S(=O)(=O)C(C)(C)C)c1C
Show InChI InChI=1S/C20H26N4O4S/c1-12-13(2)23-24-19(12)22-15-6-7-21-16-11-17(28-9-8-25)18(10-14(15)16)29(26,27)20(3,4)5/h6-7,10-11,25H,8-9H2,1-5H3,(H2,21,22,23,24)
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n/an/a 2.5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467979
PNG
(CHEMBL4285837)
Show SMILES CCc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C20H26N4O2S/c1-7-14-10-17-15(11-18(14)27(25,26)20(4,5)6)16(8-9-21-17)22-19-12(2)13(3)23-24-19/h8-11H,7H2,1-6H3,(H2,21,22,23,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467980
PNG
(CHEMBL4292228)
Show SMILES COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C21H28N4O4S/c1-13-14(2)24-25-20(13)23-16-7-8-22-17-12-18(29-10-9-28-6)19(11-15(16)17)30(26,27)21(3,4)5/h7-8,11-12H,9-10H2,1-6H3,(H2,22,23,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50184765
PNG
(CHEMBL3823499)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
Show InChI InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467980
PNG
(CHEMBL4292228)
Show SMILES COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C21H28N4O4S/c1-13-14(2)24-25-20(13)23-16-7-8-22-17-12-18(29-10-9-28-6)19(11-15(16)17)30(26,27)21(3,4)5/h7-8,11-12H,9-10H2,1-6H3,(H2,22,23,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467988
PNG
(CHEMBL4285462)
Show SMILES Cc1[nH]nc(Nc2ccnc3ccc(cc23)S(=O)(=O)C(C)(C)C)c1C
Show InChI InChI=1S/C18H22N4O2S/c1-11-12(2)21-22-17(11)20-16-8-9-19-15-7-6-13(10-14(15)16)25(23,24)18(3,4)5/h6-10H,1-5H3,(H2,19,20,21,22)
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467982
PNG
(CHEMBL4281602)
Show SMILES Cc1[nH]nc(Nc2ccnc3cc(OC(F)(F)F)c(cc23)S(=O)(=O)C(C)(C)C)c1C
Show InChI InChI=1S/C19H21F3N4O3S/c1-10-11(2)25-26-17(10)24-13-6-7-23-14-9-15(29-19(20,21)22)16(8-12(13)14)30(27,28)18(3,4)5/h6-9H,1-5H3,(H2,23,24,25,26)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
RET Kinase (aa658-end)


(Homo sapiens (Human))
BDBM376389
PNG
(N-(3-(2-(dimethylamino)ethoxy)-5-(trifluoromethyl)...)
Show SMILES CCOc1cc(=O)ncc1-c1ccc(CC(=O)Nc2cc(OCCN(C)C)cc(c2)C(F)(F)F)c(F)c1
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n/an/a<10n/an/an/an/an/an/a



GlaxoSmithKline

US Patent


Assay Description
Human RET kinase cytoplasmic domain (amino acids 658-1114 of accession number NP_000314.1) was expressed as an N-terminal GST-fusion protein using a ...


US Patent US9918974 (2018)


BindingDB Entry DOI: 10.7270/Q2HH6NCH
More data for this
Ligand-Target Pair
RET Kinase (aa658-end)


(Homo sapiens (Human))
BDBM376119
PNG
(N-(2-(dimethylamino)ethyl)-3-(2-(4-(4-ethoxy-6-oxo...)
Show SMILES CCOc1cc(=O)ncc1-c1ccc(CC(=O)Nc2cc(cc(c2)C(F)(F)F)C(=O)NCCN(C)C)c(F)c1
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GlaxoSmithKline

US Patent


Assay Description
Human RET kinase cytoplasmic domain (amino acids 658-1114 of accession number NP_000314.1) was expressed as an N-terminal GST-fusion protein using a ...


US Patent US9918974 (2018)


BindingDB Entry DOI: 10.7270/Q2HH6NCH
More data for this
Ligand-Target Pair
RET Kinase (aa658-end)


(Homo sapiens (Human))
BDBM296869
PNG
(US10111866, Example 2 | US10292975, Example 2)
Show SMILES CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(OCCN(C)C)cc(c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C26H27F4N3O4/c1-4-36-23-14-24(34)31-15-21(23)16-5-6-17(22(27)9-16)10-25(35)32-19-11-18(26(28,29)30)12-20(13-19)37-8-7-33(2)3/h5-6,9,11-15H,4,7-8,10H2,1-3H3,(H,31,34)(H,32,35)
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GlaxoSmithKline

US Patent


Assay Description
Human RET kinase cytoplasmic domain (amino acids 658-1114 of accession number NP_000314.1) was expressed as an N-terminal GST-fusion protein using a ...


US Patent US10111866 (2018)


BindingDB Entry DOI: 10.7270/Q2D220PR
More data for this
Ligand-Target Pair
RET Kinase (aa658-end)


(Homo sapiens (Human))
BDBM296868
PNG
(US10111866, Example 1 | US10292975, Example 1)
Show SMILES CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(cc(c2)C(F)(F)F)C(=O)NCCN(C)C)c(F)c1
Show InChI InChI=1S/C27H28F4N4O4/c1-4-39-23-14-24(36)33-15-21(23)16-5-6-17(22(28)11-16)12-25(37)34-20-10-18(9-19(13-20)27(29,30)31)26(38)32-7-8-35(2)3/h5-6,9-11,13-15H,4,7-8,12H2,1-3H3,(H,32,38)(H,33,36)(H,34,37)
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GlaxoSmithKline

US Patent


Assay Description
Human RET kinase cytoplasmic domain (amino acids 658-1114 of accession number NP_000314.1) was expressed as an N-terminal GST-fusion protein using a ...


US Patent US10111866 (2018)


BindingDB Entry DOI: 10.7270/Q2D220PR
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM296868
PNG
(US10111866, Example 1 | US10292975, Example 1)
Show SMILES CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(cc(c2)C(F)(F)F)C(=O)NCCN(C)C)c(F)c1
Show InChI InChI=1S/C27H28F4N4O4/c1-4-39-23-14-24(36)33-15-21(23)16-5-6-17(22(28)11-16)12-25(37)34-20-10-18(9-19(13-20)27(29,30)31)26(38)32-7-8-35(2)3/h5-6,9-11,13-15H,4,7-8,12H2,1-3H3,(H,32,38)(H,33,36)(H,34,37)
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GlaxoSmithKline

US Patent


Assay Description
Human RET kinase cytoplasmic domain (amino acids 658-1114 of accession number NP_000314.1) was expressed as an N-terminal GST-fusion protein using a ...


US Patent US10292975 (2019)


BindingDB Entry DOI: 10.7270/Q2HT2RPC
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase receptor Ret


(Homo sapiens (Human))
BDBM296869
PNG
(US10111866, Example 2 | US10292975, Example 2)
Show SMILES CCOc1cc(=O)[nH]cc1-c1ccc(CC(=O)Nc2cc(OCCN(C)C)cc(c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C26H27F4N3O4/c1-4-36-23-14-24(34)31-15-21(23)16-5-6-17(22(27)9-16)10-25(35)32-19-11-18(26(28,29)30)12-20(13-19)37-8-7-33(2)3/h5-6,9,11-15H,4,7-8,10H2,1-3H3,(H,31,34)(H,32,35)
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GlaxoSmithKline

US Patent


Assay Description
Human RET kinase cytoplasmic domain (amino acids 658-1114 of accession number NP_000314.1) was expressed as an N-terminal GST-fusion protein using a ...


US Patent US10292975 (2019)


BindingDB Entry DOI: 10.7270/Q2HT2RPC
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467984
PNG
(CHEMBL4293287)
Show SMILES COc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C19H24N4O3S/c1-11-12(2)22-23-18(11)21-14-7-8-20-15-10-16(26-6)17(9-13(14)15)27(24,25)19(3,4)5/h7-10H,1-6H3,(H2,20,21,22,23)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Receptor-interacting serine/threonine-protein kinase 2


(Rattus norvegicus)
BDBM50467984
PNG
(CHEMBL4293287)
Show SMILES COc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C19H24N4O3S/c1-11-12(2)22-23-18(11)21-14-7-8-20-15-10-16(26-6)17(9-13(14)15)27(24,25)19(3,4)5/h7-10H,1-6H3,(H2,20,21,22,23)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in rat whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measure...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467986
PNG
(CHEMBL4289904)
Show SMILES Cc1[nH]nc(Nc2ccnc3cc(OCCO)c(cc23)S(=O)(=O)C(C)(C)C)c1C
Show InChI InChI=1S/C20H26N4O4S/c1-12-13(2)23-24-19(12)22-15-6-7-21-16-11-17(28-9-8-25)18(10-14(15)16)29(26,27)20(3,4)5/h6-7,10-11,25H,8-9H2,1-5H3,(H2,21,22,23,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467989
PNG
(CHEMBL4282034)
Show SMILES CCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C20H26N4O3S/c1-7-27-17-11-16-14(10-18(17)28(25,26)20(4,5)6)15(8-9-21-16)22-19-12(2)13(3)23-24-19/h8-11H,7H2,1-6H3,(H2,21,22,23,24)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467981
PNG
(CHEMBL4278565)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ncc(F)cc34)c2c1
Show InChI InChI=1S/C19H18FN5O2S/c1-19(2,3)28(26,27)12-4-5-15-13(9-12)16(6-7-21-15)23-18-14-8-11(20)10-22-17(14)24-25-18/h4-10H,1-3H3,(H2,21,22,23,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467988
PNG
(CHEMBL4285462)
Show SMILES Cc1[nH]nc(Nc2ccnc3ccc(cc23)S(=O)(=O)C(C)(C)C)c1C
Show InChI InChI=1S/C18H22N4O2S/c1-11-12(2)21-22-17(11)20-16-8-9-19-15-7-6-13(10-14(15)16)25(23,24)18(3,4)5/h6-10H,1-5H3,(H2,19,20,21,22)
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467985
PNG
(CHEMBL4283104)
Show SMILES Cc1cc(Nc2ccnc3ccc(cc23)S(=O)(=O)C(C)(C)C)n[nH]1
Show InChI InChI=1S/C17H20N4O2S/c1-11-9-16(21-20-11)19-15-7-8-18-14-6-5-12(10-13(14)15)24(22,23)17(2,3)4/h5-10H,1-4H3,(H2,18,19,20,21)
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n/an/a 126n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467979
PNG
(CHEMBL4285837)
Show SMILES CCc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C20H26N4O2S/c1-7-14-10-17-15(11-18(14)27(25,26)20(4,5)6)16(8-9-21-17)22-19-12(2)13(3)23-24-19/h8-11H,7H2,1-6H3,(H2,21,22,23,24)
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n/an/a 154n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50184765
PNG
(CHEMBL3823499)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
Show InChI InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)
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n/an/a 237n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467982
PNG
(CHEMBL4281602)
Show SMILES Cc1[nH]nc(Nc2ccnc3cc(OC(F)(F)F)c(cc23)S(=O)(=O)C(C)(C)C)c1C
Show InChI InChI=1S/C19H21F3N4O3S/c1-10-11(2)25-26-17(10)24-13-6-7-23-14-9-15(29-19(20,21)22)16(8-12(13)14)30(27,28)18(3,4)5/h6-9H,1-5H3,(H2,23,24,25,26)
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n/an/a 446n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467985
PNG
(CHEMBL4283104)
Show SMILES Cc1cc(Nc2ccnc3ccc(cc23)S(=O)(=O)C(C)(C)C)n[nH]1
Show InChI InChI=1S/C17H20N4O2S/c1-11-9-16(21-20-11)19-15-7-8-18-14-6-5-12(10-13(14)15)24(22,23)17(2,3)4/h5-10H,1-4H3,(H2,18,19,20,21)
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n/an/a 742n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467987
PNG
(CHEMBL4293701)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3cc[nH]n3)c2c1
Show InChI InChI=1S/C16H18N4O2S/c1-16(2,3)23(21,22)11-4-5-13-12(10-11)14(6-8-17-13)19-15-7-9-18-20-15/h4-10H,1-3H3,(H2,17,18,19,20)
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n/an/a 794n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467981
PNG
(CHEMBL4278565)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ncc(F)cc34)c2c1
Show InChI InChI=1S/C19H18FN5O2S/c1-19(2,3)28(26,27)12-4-5-15-13(9-12)16(6-7-21-15)23-18-14-8-11(20)10-22-17(14)24-25-18/h4-10H,1-3H3,(H2,21,22,23,24,25)
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n/an/a 1.38E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467987
PNG
(CHEMBL4293701)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3cc[nH]n3)c2c1
Show InChI InChI=1S/C16H18N4O2S/c1-16(2,3)23(21,22)11-4-5-13-12(10-11)14(6-8-17-13)19-15-7-9-18-20-15/h4-10H,1-3H3,(H2,17,18,19,20)
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n/an/a 3.23E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467983
PNG
(CHEMBL4286477)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4CCCCc34)c2c1
Show InChI InChI=1S/C20H24N4O2S/c1-20(2,3)27(25,26)13-8-9-16-15(12-13)17(10-11-21-16)22-19-14-6-4-5-7-18(14)23-24-19/h8-12H,4-7H2,1-3H3,(H2,21,22,23,24)
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n/an/a 4.72E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated TNFalpha levels incubated for 30 mins followed by MDP addition measu...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50467983
PNG
(CHEMBL4286477)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4CCCCc34)c2c1
Show InChI InChI=1S/C20H24N4O2S/c1-20(2,3)27(25,26)13-8-9-16-15(12-13)17(10-11-21-16)22-19-14-6-4-5-7-18(14)23-24-19/h8-12H,4-7H2,1-3H3,(H2,21,22,23,24)
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n/an/a 5.01E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in baculovirus expression system using fluorescently labeled substrate inc...


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50467985
PNG
(CHEMBL4283104)
Show SMILES Cc1cc(Nc2ccnc3ccc(cc23)S(=O)(=O)C(C)(C)C)n[nH]1
Show InChI InChI=1S/C17H20N4O2S/c1-11-9-16(21-20-11)19-15-7-8-18-14-6-5-12(10-13(14)15)24(22,23)17(2,3)4/h5-10H,1-4H3,(H2,18,19,20,21)
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n/an/a 6.37E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50184765
PNG
(CHEMBL3823499)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
Show InChI InChI=1S/C20H19FN4O2S/c1-20(2,3)28(26,27)13-5-7-16-14(11-13)17(8-9-22-16)23-19-15-10-12(21)4-6-18(15)24-25-19/h4-11H,1-3H3,(H2,22,23,24,25)
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n/an/a 7.45E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50467987
PNG
(CHEMBL4293701)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3cc[nH]n3)c2c1
Show InChI InChI=1S/C16H18N4O2S/c1-16(2,3)23(21,22)11-4-5-13-12(10-11)14(6-8-17-13)19-15-7-9-18-20-15/h4-10H,1-3H3,(H2,17,18,19,20)
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n/an/a 8.31E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50467983
PNG
(CHEMBL4286477)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4CCCCc34)c2c1
Show InChI InChI=1S/C20H24N4O2S/c1-20(2,3)27(25,26)13-8-9-16-15(12-13)17(10-11-21-16)22-19-14-6-4-5-7-18(14)23-24-19/h8-12H,4-7H2,1-3H3,(H2,21,22,23,24)
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n/an/a 8.64E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50467981
PNG
(CHEMBL4278565)
Show SMILES CC(C)(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ncc(F)cc34)c2c1
Show InChI InChI=1S/C19H18FN5O2S/c1-19(2,3)28(26,27)12-4-5-15-13(9-12)16(6-7-21-15)23-18-14-8-11(20)10-22-17(14)24-25-18/h4-10H,1-3H3,(H2,21,22,23,24,25)
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n/an/a 1.21E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50467984
PNG
(CHEMBL4293287)
Show SMILES COc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C19H24N4O3S/c1-11-12(2)22-23-18(11)21-14-7-8-20-15-10-16(26-6)17(9-13(14)15)27(24,25)19(3,4)5/h7-10H,1-6H3,(H2,20,21,22,23)
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n/an/a 1.45E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50467988
PNG
(CHEMBL4285462)
Show SMILES Cc1[nH]nc(Nc2ccnc3ccc(cc23)S(=O)(=O)C(C)(C)C)c1C
Show InChI InChI=1S/C18H22N4O2S/c1-11-12(2)21-22-17(11)20-16-8-9-19-15-7-6-13(10-14(15)16)25(23,24)18(3,4)5/h6-10H,1-5H3,(H2,19,20,21,22)
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n/an/a 1.55E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50467979
PNG
(CHEMBL4285837)
Show SMILES CCc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C20H26N4O2S/c1-7-14-10-17-15(11-18(14)27(25,26)20(4,5)6)16(8-9-21-17)22-19-12(2)13(3)23-24-19/h8-11H,7H2,1-6H3,(H2,21,22,23,24)
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n/an/a 2.40E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50467986
PNG
(CHEMBL4289904)
Show SMILES Cc1[nH]nc(Nc2ccnc3cc(OCCO)c(cc23)S(=O)(=O)C(C)(C)C)c1C
Show InChI InChI=1S/C20H26N4O4S/c1-12-13(2)23-24-19(12)22-15-6-7-21-16-11-17(28-9-8-25)18(10-14(15)16)29(26,27)20(3,4)5/h6-7,10-11,25H,8-9H2,1-5H3,(H2,21,22,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50467982
PNG
(CHEMBL4281602)
Show SMILES Cc1[nH]nc(Nc2ccnc3cc(OC(F)(F)F)c(cc23)S(=O)(=O)C(C)(C)C)c1C
Show InChI InChI=1S/C19H21F3N4O3S/c1-10-11(2)25-26-17(10)24-13-6-7-23-14-9-15(29-19(20,21)22)16(8-12(13)14)30(27,28)18(3,4)5/h6-9H,1-5H3,(H2,23,24,25,26)
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n/an/a>3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50467980
PNG
(CHEMBL4292228)
Show SMILES COCCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C21H28N4O4S/c1-13-14(2)24-25-20(13)23-16-7-8-22-17-12-18(29-10-9-28-6)19(11-15(16)17)30(26,27)21(3,4)5/h7-8,11-12H,9-10H2,1-6H3,(H2,22,23,24,25)
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n/an/a 3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50467989
PNG
(CHEMBL4282034)
Show SMILES CCOc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
Show InChI InChI=1S/C20H26N4O3S/c1-7-27-17-11-16-14(10-18(17)28(25,26)20(4,5)6)15(8-9-21-16)22-19-12(2)13(3)23-24-19/h8-11H,7H2,1-6H3,(H2,21,22,23,24)
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n/an/a>3.00E+4n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay


ACS Med Chem Lett 9: 1039-1044 (2018)


BindingDB Entry DOI: 10.7270/Q25D8VJV
More data for this
Ligand-Target Pair