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Compile Data Set for Download or QSAR

Found 84 hits with Last Name = 'votta' and Initial = 'b'   
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
Receptor-interacting serine/threonine-protein kinase 2


(Rattus norvegicus)
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 2n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of rat RIPK2 preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measured after 10 m...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM25198
PNG
(3-[(6-methanesulfonylquinolin-4-yl)amino]-4-methyl...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)S(C)(=O)=O
Show InChI InChI=1S/C17H16N2O3S/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(10-14(15)16)23(2,21)22/h3-10,20H,1-2H3,(H,18,19)
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n/an/a 3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM25198
PNG
(3-[(6-methanesulfonylquinolin-4-yl)amino]-4-methyl...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)S(C)(=O)=O
Show InChI InChI=1S/C17H16N2O3S/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(10-14(15)16)23(2,21)22/h3-10,20H,1-2H3,(H,18,19)
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n/an/a 3.20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50184479
PNG
(CHEMBL3822791)
Show SMILES CS(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
Show InChI InChI=1S/C17H13N3O2S2/c1-24(21,22)12-3-4-14-13(9-12)15(6-7-18-14)20-11-2-5-17-16(8-11)19-10-23-17/h2-10H,1H3,(H,18,20)
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n/an/a 6.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50128684
PNG
(CHEMBL3628627)
Show SMILES CS(=O)(=O)c1cccc(Nc2nccc(n2)-c2sc(nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)N2CCOCC2)c1
Show InChI InChI=1S/C30H26F2N6O5S3/c1-45(39,40)22-8-3-6-20(18-22)34-29-33-12-11-25(35-29)27-26(36-30(44-27)38-13-15-43-16-14-38)19-5-2-7-21(17-19)37-46(41,42)28-23(31)9-4-10-24(28)32/h2-12,17-18,37H,13-16H2,1H3,(H,33,34,35)
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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 FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells assessed as reduction in autophosphorylation pre-incubated for 30 mi...


Bioorg Med Chem 23: 7000-6 (2015)


BindingDB Entry DOI: 10.7270/Q26D5VTM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50128684
PNG
(CHEMBL3628627)
Show SMILES CS(=O)(=O)c1cccc(Nc2nccc(n2)-c2sc(nc2-c2cccc(NS(=O)(=O)c3c(F)cccc3F)c2)N2CCOCC2)c1
Show InChI InChI=1S/C30H26F2N6O5S3/c1-45(39,40)22-8-3-6-20(18-22)34-29-33-12-11-25(35-29)27-26(36-30(44-27)38-13-15-43-16-14-38)19-5-2-7-21(17-19)37-46(41,42)28-23(31)9-4-10-24(28)32/h2-12,17-18,37H,13-16H2,1H3,(H,33,34,35)
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n/an/a 7.90n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells by fluorescent polarization assay


Bioorg Med Chem 23: 7000-6 (2015)


BindingDB Entry DOI: 10.7270/Q26D5VTM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50184727
PNG
(CHEMBL3822938)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C17H13F3N2O/c1-10-2-4-12(23)9-16(10)22-15-6-7-21-14-5-3-11(8-13(14)15)17(18,19)20/h2-9,23H,1H3,(H,21,22)
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n/an/a 8n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50184764
PNG
(CHEMBL3822577)
Show SMILES CC(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
Show InChI InChI=1S/C19H17FN4O2S/c1-11(2)27(25,26)13-4-6-16-14(10-13)17(7-8-21-16)22-19-15-9-12(20)3-5-18(15)23-24-19/h3-11H,1-2H3,(H2,21,22,23,24)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50045333
PNG
(CHEBI:90705 | SB-203580)
Show SMILES C[S+]([O-])c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells assessed as reduction in autophosphorylation pre-incubated for 30 mi...


Bioorg Med Chem 23: 7000-6 (2015)


BindingDB Entry DOI: 10.7270/Q26D5VTM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM25195
PNG
(4-methyl-3-{[6-(pyridin-3-yl)quinolin-4-yl]amino}p...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)-c1cccnc1
Show InChI InChI=1S/C21H17N3O/c1-14-4-6-17(25)12-21(14)24-20-8-10-23-19-7-5-15(11-18(19)20)16-3-2-9-22-13-16/h2-13,25H,1H3,(H,23,24)
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n/an/a 10n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50128687
PNG
(CHEMBL3628628)
Show SMILES COCCNC(=O)c1ccc2n(CCOC)c(nc2c1)-c1cnc([nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H24ClN5O3/c1-31-11-9-25-23(30)16-5-8-20-18(13-16)28-22(29(20)10-12-32-2)19-14-26-21(27-19)15-3-6-17(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,25,30)(H,26,27)
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n/an/a 12n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells assessed as reduction in autophosphorylation pre-incubated for 30 mi...


Bioorg Med Chem 23: 7000-6 (2015)


BindingDB Entry DOI: 10.7270/Q26D5VTM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Receptor-interacting serine/threonine-protein kinase 3


(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 16n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIPK3 (unknown origin) preincubated for 10 mins followed by addition of fluorescent-labeled 2-Methyl-5-(2-propen-l-yloxy)aniline measur...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
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 18n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP2K in MDP-stimulated HEK-293 cells over-expressing NOD2 assessed as IL8 secretion


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50184725
PNG
(CHEMBL3824056)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)C(=O)NCC1CCOCC1
Show InChI InChI=1S/C23H25N3O3/c1-15-2-4-18(27)13-22(15)26-21-6-9-24-20-5-3-17(12-19(20)21)23(28)25-14-16-7-10-29-11-8-16/h2-6,9,12-13,16,27H,7-8,10-11,14H2,1H3,(H,24,26)(H,25,28)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM25198
PNG
(3-[(6-methanesulfonylquinolin-4-yl)amino]-4-methyl...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)S(C)(=O)=O
Show InChI InChI=1S/C17H16N2O3S/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(10-14(15)16)23(2,21)22/h3-10,20H,1-2H3,(H,18,19)
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n/an/a 20n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP2K in MDP-stimulated HEK-293 cells over-expressing NOD2 assessed as IL8 secretion


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Macrophage colony-stimulating factor 1 receptor


(Homo sapiens (Human))
BDBM32362
PNG
(5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]m...)
Show SMILES COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
Show InChI InChI=1S/C20H22N4O3/c1-25-16-6-3-13(4-7-16)12-27-17-8-5-14(10-18(17)26-2)9-15-11-23-20(22)24-19(15)21/h3-8,10-11H,9,12H2,1-2H3,(H4,21,22,23,24)
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n/an/a 30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human GST-tagged CFMS kinase catalytic domain using biotin-EAIYAPFAKKK-NH2 as substrate after 40 mins by NXT scintillation ...


Proc Natl Acad Sci U S A 102: 16078-83 (2005)


Article DOI: 10.1073/pnas.0502000102
BindingDB Entry DOI: 10.7270/Q2PC32TB
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50184548
PNG
(CHEMBL3822754)
Show SMILES CS(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
Show InChI InChI=1S/C17H13FN4O2S/c1-25(23,24)11-3-5-14-12(9-11)15(6-7-19-14)20-17-13-8-10(18)2-4-16(13)21-22-17/h2-9H,1H3,(H2,19,20,21,22)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50184478
PNG
(CHEMBL3823809)
Show SMILES CS(=O)(=O)c1ccc2nccc(Nc3ccc4[nH]nnc4c3)c2c1
Show InChI InChI=1S/C16H13N5O2S/c1-24(22,23)11-3-5-13-12(9-11)14(6-7-17-13)18-10-2-4-15-16(8-10)20-21-19-15/h2-9H,1H3,(H,17,18)(H,19,20,21)
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n/an/a 50n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50139604
PNG
(1-(5-tert-Butyl-isoxazol-3-yl)-3-[4-(pyridin-4-ylo...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)no1
Show InChI InChI=1S/C19H20N4O3/c1-19(2,3)16-12-17(23-26-16)22-18(24)21-13-4-6-14(7-5-13)25-15-8-10-20-11-9-15/h4-12H,1-3H3,(H2,21,22,23,24)
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n/an/a 63n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells assessed as reduction in autophosphorylation pre-incubated for 30 mi...


Bioorg Med Chem 23: 7000-6 (2015)


BindingDB Entry DOI: 10.7270/Q26D5VTM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin K


(Homo sapiens (Human))
BDBM50260286
PNG
(CHEMBL508746 | cycloaltilisin 6)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#6](-[#6])=[#6]-[#6]-c1c(-[#6]-[#6]-[#6](=O)-c2ccc(-[#8])cc2-[#8])cc(c(-[#8])c1-[#8])-c1cc(-[#8])c(-[#8])c(-[#6]-[#6]=[#6](-[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])c1-[#6]-[#6]-[#6](=O)-c1ccc(-[#8])cc1-[#8] |w:38.39,8.8|
Show InChI InChI=1S/C50H58O10/c1-29(2)9-7-11-31(5)13-18-36-33(15-23-43(53)39-20-16-34(51)26-45(39)55)25-42(50(60)49(36)59)41-28-47(57)48(58)38(19-14-32(6)12-8-10-30(3)4)37(41)22-24-44(54)40-21-17-35(52)27-46(40)56/h9-10,13-14,16-17,20-21,25-28,51-52,55-60H,7-8,11-12,15,18-19,22-24H2,1-6H3
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n/an/a 98n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin) by fluorimetric assay


J Nat Prod 65: 624-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FT8KRV
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50184727
PNG
(CHEMBL3822938)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C17H13F3N2O/c1-10-2-4-12(23)9-16(10)22-15-6-7-21-14-5-3-11(8-13(14)15)17(18,19)20/h2-9,23H,1H3,(H,21,22)
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n/an/a 100n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2(unknown origin)


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50260285
PNG
(1-(2,4-dihydroxyphenyl)-3-(2-(3,7-dimethylocta-2,6...)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]-[#6](-[#6])=[#6]-[#6]-c1c(-[#6]-[#6]-[#6](=O)-c2ccc(-[#8])cc2-[#8])ccc(-[#8])c1-[#8] |w:8.8|
Show InChI InChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-11-20-18(9-14-23(28)25(20)30)8-13-22(27)21-12-10-19(26)15-24(21)29/h5,7,9-10,12,14-15,26,28-30H,4,6,8,11,13H2,1-3H3
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n/an/a 170n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin) by fluorimetric assay


J Nat Prod 65: 624-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FT8KRV
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM25198
PNG
(3-[(6-methanesulfonylquinolin-4-yl)amino]-4-methyl...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)S(C)(=O)=O
Show InChI InChI=1S/C17H16N2O3S/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(10-14(15)16)23(2,21)22/h3-10,20H,1-2H3,(H,18,19)
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n/an/a 186n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2(unknown origin)


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50045333
PNG
(CHEBI:90705 | SB-203580)
Show SMILES C[S+]([O-])c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 200n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells by fluorescent polarization assay


Bioorg Med Chem 23: 7000-6 (2015)


BindingDB Entry DOI: 10.7270/Q26D5VTM
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50045333
PNG
(CHEBI:90705 | SB-203580)
Show SMILES C[S+]([O-])c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50045333
PNG
(CHEBI:90705 | SB-203580)
Show SMILES C[S+]([O-])c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP2K in MDP-stimulated HEK-293 cells over-expressing NOD2 assessed as IL8 secretion


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50184726
PNG
(CHEMBL3823527)
Show SMILES COc1ccc2nccc(Nc3cc(O)ccc3C)c2c1
Show InChI InChI=1S/C17H16N2O2/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(21-2)10-14(15)16/h3-10,20H,1-2H3,(H,18,19)
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n/an/a 250n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50045333
PNG
(CHEBI:90705 | SB-203580)
Show SMILES C[S+]([O-])c1ccc(cc1)-c1nc(c([nH]1)-c1ccncc1)-c1ccc(F)cc1
Show InChI InChI=1/C21H16FN3OS/c1-27(26)18-8-4-16(5-9-18)21-24-19(14-2-6-17(22)7-3-14)20(25-21)15-10-12-23-13-11-15/h2-13H,1H3,(H,24,25)
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n/an/a 251n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50184477
PNG
(CHEMBL3822979)
Show SMILES CNc1cc(Oc2c(F)cc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2F)ccn1
Show InChI InChI=1S/C20H15F5N4O2/c1-26-17-10-14(5-6-27-17)31-18-15(21)8-13(9-16(18)22)29-19(30)28-12-4-2-3-11(7-12)20(23,24)25/h2-10H,1H3,(H,26,27)(H2,28,29,30)
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n/an/a 320n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP2K in MDP-stimulated HEK-293 cells over-expressing NOD2 assessed as IL8 secretion


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50139604
PNG
(1-(5-tert-Butyl-isoxazol-3-yl)-3-[4-(pyridin-4-ylo...)
Show SMILES CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccncc3)cc2)no1
Show InChI InChI=1S/C19H20N4O3/c1-19(2,3)16-12-17(23-26-16)22-18(24)21-13-4-6-14(7-5-13)25-15-8-10-20-11-9-15/h4-12H,1-3H3,(H2,21,22,23,24)
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n/an/a 320n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells by fluorescent polarization assay


Bioorg Med Chem 23: 7000-6 (2015)


BindingDB Entry DOI: 10.7270/Q26D5VTM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM25195
PNG
(4-methyl-3-{[6-(pyridin-3-yl)quinolin-4-yl]amino}p...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)-c1cccnc1
Show InChI InChI=1S/C21H17N3O/c1-14-4-6-17(25)12-21(14)24-20-8-10-23-19-7-5-15(11-18(19)20)16-3-2-9-22-13-16/h2-13,25H,1H3,(H,23,24)
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n/an/a 460n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2(unknown origin)


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM25198
PNG
(3-[(6-methanesulfonylquinolin-4-yl)amino]-4-methyl...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)S(C)(=O)=O
Show InChI InChI=1S/C17H16N2O3S/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(10-14(15)16)23(2,21)22/h3-10,20H,1-2H3,(H,18,19)
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n/an/a 500n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of p38alpha (unknown origin)


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50128687
PNG
(CHEMBL3628628)
Show SMILES COCCNC(=O)c1ccc2n(CCOC)c(nc2c1)-c1cnc([nH]1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C23H24ClN5O3/c1-31-11-9-25-23(30)16-5-8-20-18(13-16)28-22(29(20)10-12-32-2)19-14-26-21(27-19)15-3-6-17(24)7-4-15/h3-8,13-14H,9-12H2,1-2H3,(H,25,30)(H,26,27)
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n/an/a 500n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of full-length FLAG-6His-TEV tagged human RIP2 expressed in Sf9 cells by fluorescent polarization assay


Bioorg Med Chem 23: 7000-6 (2015)


BindingDB Entry DOI: 10.7270/Q26D5VTM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50184620
PNG
(CHEMBL3822573)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccccc12
Show InChI InChI=1S/C16H14N2O/c1-11-6-7-12(19)10-16(11)18-15-8-9-17-14-5-3-2-4-13(14)15/h2-10,19H,1H3,(H,17,18)
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n/an/a 630n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50184477
PNG
(CHEMBL3822979)
Show SMILES CNc1cc(Oc2c(F)cc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2F)ccn1
Show InChI InChI=1S/C20H15F5N4O2/c1-26-17-10-14(5-6-27-17)31-18-15(21)8-13(9-16(18)22)29-19(30)28-12-4-2-3-11(7-12)20(23,24)25/h2-10H,1H3,(H,26,27)(H2,28,29,30)
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n/an/a 790n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50184477
PNG
(CHEMBL3822979)
Show SMILES CNc1cc(Oc2c(F)cc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2F)ccn1
Show InChI InChI=1S/C20H15F5N4O2/c1-26-17-10-14(5-6-27-17)31-18-15(21)8-13(9-16(18)22)29-19(30)28-12-4-2-3-11(7-12)20(23,24)25/h2-10H,1H3,(H,26,27)(H2,28,29,30)
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n/an/a 794n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Competitive inhibition of full length FLAG-His-tagged RIP2K (unknown origin) expressed in baculovirus expression system preincubated for 10 mins foll...


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50260287
PNG
(CHEMBL494579 | cycloaltilisin 7)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]C1([#6])[#8]-c2cc(-[#8])c3-[#6](=O)-[#6]-[#6](-[#8]-c3c2-[#6]=[#6]1)-c1ccc(-[#8])cc1 |c:23|
Show InChI InChI=1S/C25H26O5/c1-15(2)5-4-11-25(3)12-10-18-22(30-25)14-20(28)23-19(27)13-21(29-24(18)23)16-6-8-17(26)9-7-16/h5-10,12,14,21,26,28H,4,11,13H2,1-3H3
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n/an/a 840n/an/an/an/an/an/a



Millennium Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of cathepsin K (unknown origin) by fluorimetric assay


J Nat Prod 65: 624-7 (2002)


BindingDB Entry DOI: 10.7270/Q2FT8KRV
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50184727
PNG
(CHEMBL3822938)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)C(F)(F)F
Show InChI InChI=1S/C17H13F3N2O/c1-10-2-4-12(23)9-16(10)22-15-6-7-21-14-5-3-11(8-13(14)15)17(18,19)20/h2-9,23H,1H3,(H,21,22)
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n/an/a 1.08E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of p38alpha (unknown origin)


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50184477
PNG
(CHEMBL3822979)
Show SMILES CNc1cc(Oc2c(F)cc(NC(=O)Nc3cccc(c3)C(F)(F)F)cc2F)ccn1
Show InChI InChI=1S/C20H15F5N4O2/c1-26-17-10-14(5-6-27-17)31-18-15(21)8-13(9-16(18)22)29-19(30)28-12-4-2-3-11(7-12)20(23,24)25/h2-10H,1H3,(H,26,27)(H2,28,29,30)
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n/an/a 2.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of RIP2K in Pam2CSK4-stimulated HEK-293 cells over-expressing TLR2 assessed as IL8 secretion


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50184479
PNG
(CHEMBL3822791)
Show SMILES CS(=O)(=O)c1ccc2nccc(Nc3ccc4scnc4c3)c2c1
Show InChI InChI=1S/C17H13N3O2S2/c1-24(21,22)12-3-4-14-13(9-12)15(6-7-18-14)20-11-2-5-17-16(8-11)19-10-23-17/h2-10H,1H3,(H,18,20)
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n/an/a 2.39E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2(unknown origin)


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50184726
PNG
(CHEMBL3823527)
Show SMILES COc1ccc2nccc(Nc3cc(O)ccc3C)c2c1
Show InChI InChI=1S/C17H16N2O2/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(21-2)10-14(15)16/h3-10,20H,1-2H3,(H,18,19)
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n/an/a 3.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2(unknown origin)


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM25195
PNG
(4-methyl-3-{[6-(pyridin-3-yl)quinolin-4-yl]amino}p...)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)-c1cccnc1
Show InChI InChI=1S/C21H17N3O/c1-14-4-6-17(25)12-21(14)24-20-8-10-23-19-7-5-15(11-18(19)20)16-3-2-9-22-13-16/h2-13,25H,1H3,(H,23,24)
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n/an/a 3.74E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of p38alpha (unknown origin)


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
RAF serine/threonine protein kinase


(Homo sapiens (Human))
BDBM32362
PNG
(5-[[3-methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]m...)
Show SMILES COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
Show InChI InChI=1S/C20H22N4O3/c1-25-16-6-3-13(4-7-16)12-27-17-8-5-14(10-18(17)26-2)9-15-11-23-20(22)24-19(15)21/h3-8,10-11H,9,12H2,1-2H3,(H4,21,22,23,24)
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n/an/a>4.80E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of recombinant human His-tagged B-RAF after 60 mins by fluorescence polarization assay


Proc Natl Acad Sci U S A 102: 16078-83 (2005)


Article DOI: 10.1073/pnas.0502000102
BindingDB Entry DOI: 10.7270/Q2PC32TB
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50184725
PNG
(CHEMBL3824056)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccc(cc12)C(=O)NCC1CCOCC1
Show InChI InChI=1S/C23H25N3O3/c1-15-2-4-18(27)13-22(15)26-21-6-9-24-20-5-3-17(12-19(20)21)23(28)25-14-16-7-10-29-11-8-16/h2-6,9,12-13,16,27H,7-8,10-11,14H2,1H3,(H,24,26)(H,25,28)
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n/an/a>5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2(unknown origin)


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50184620
PNG
(CHEMBL3822573)
Show SMILES Cc1ccc(O)cc1Nc1ccnc2ccccc12
Show InChI InChI=1S/C16H14N2O/c1-11-6-7-12(19)10-16(11)18-15-8-9-17-14-5-3-2-4-13(14)15/h2-10,19H,1H3,(H,17,18)
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n/an/a>5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2(unknown origin)


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50184548
PNG
(CHEMBL3822754)
Show SMILES CS(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
Show InChI InChI=1S/C17H13FN4O2S/c1-25(23,24)11-3-5-14-12(9-11)15(6-7-19-14)20-17-13-8-10(18)2-4-16(13)21-22-17/h2-9H,1H3,(H2,19,20,21,22)
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n/an/a>5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2(unknown origin)


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Vascular endothelial growth factor receptor 2 and tyrosine-protein kinase TIE-2 (KDR and TIE2)


(Homo sapiens (Human))
BDBM50184478
PNG
(CHEMBL3823809)
Show SMILES CS(=O)(=O)c1ccc2nccc(Nc3ccc4[nH]nnc4c3)c2c1
Show InChI InChI=1S/C16H13N5O2S/c1-24(22,23)11-3-5-13-12(9-11)14(6-7-17-13)18-10-2-4-15-16(8-10)20-21-19-15/h2-9H,1H3,(H,17,18)(H,19,20,21)
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n/an/a>5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of VEGFR2(unknown origin)


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50184764
PNG
(CHEMBL3822577)
Show SMILES CC(C)S(=O)(=O)c1ccc2nccc(Nc3n[nH]c4ccc(F)cc34)c2c1
Show InChI InChI=1S/C19H17FN4O2S/c1-11(2)27(25,26)13-4-6-16-14(10-13)17(7-8-21-16)22-19-15-9-12(20)3-5-18(15)23-24-19/h3-11H,1-2H3,(H2,21,22,23,24)
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n/an/a>5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of p38alpha (unknown origin)


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50184726
PNG
(CHEMBL3823527)
Show SMILES COc1ccc2nccc(Nc3cc(O)ccc3C)c2c1
Show InChI InChI=1S/C17H16N2O2/c1-11-3-4-12(20)9-17(11)19-16-7-8-18-15-6-5-13(21-2)10-14(15)16/h3-10,20H,1-2H3,(H,18,19)
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n/an/a>5.00E+3n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of p38alpha (unknown origin)


J Med Chem 59: 4867-80 (2016)


BindingDB Entry DOI: 10.7270/Q2G162SQ
More data for this
Ligand-Target Pair
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