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Compile Data Set for Download or QSAR

Found 600 hits with Last Name = 'bindi' and Initial = 's'   
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
Non-receptor tyrosine-protein kinase TYK2 [833-1187]


(Homo sapiens (Human))		BDBM174018
PNG
(US9688661, 1-(5-Chloro-2-ethylphenyl)-4-(7H-pyrrol...)
Show SMILES CCc1ccc(Cl)cc1-c1cn(cc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H16ClN5O/c1-2-11-3-4-12(20)7-14(11)15-8-25(9-16(15)17(21)26)19-13-5-6-22-18(13)23-10-24-19/h3-10H,2H2,1H3,(H2,21,26)(H,22,23,24)
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n/an/a 1n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the TYK2 kinase domain (residues 833-1187 of the 1187 amino acid long full-length sequence, accession number P29597 of Uni...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [861-1152]


(Homo sapiens (Human))		BDBM174018
PNG
(US9688661, 1-(5-Chloro-2-ethylphenyl)-4-(7H-pyrrol...)
Show SMILES CCc1ccc(Cl)cc1-c1cn(cc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H16ClN5O/c1-2-11-3-4-12(20)7-14(11)15-8-25(9-16(15)17(21)26)19-13-5-6-22-18(13)23-10-24-19/h3-10H,2H2,1H3,(H2,21,26)(H,22,23,24)
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n/an/a 1n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of Uni...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM174018
PNG
(US9688661, 1-(5-Chloro-2-ethylphenyl)-4-(7H-pyrrol...)
Show SMILES CCc1ccc(Cl)cc1-c1cn(cc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H16ClN5O/c1-2-11-3-4-12(20)7-14(11)15-8-25(9-16(15)17(21)26)19-13-5-6-22-18(13)23-10-24-19/h3-10H,2H2,1H3,(H2,21,26)(H,22,23,24)
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n/an/a 1n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50069316
PNG
(CHEMBL3403549 | US9688661, 1-[2-Chloro-5-(trifluor...)
Show SMILES NC(=O)c1cc(cn1-c1cc(ccc1Cl)C(F)(F)F)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H11ClF3N5O/c19-12-2-1-10(18(20,21)22)6-13(12)27-7-9(5-14(27)16(23)28)15-11-3-4-24-17(11)26-8-25-15/h1-8H,(H2,23,28)(H,24,25,26)
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n/an/a 1n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [861-1152]


(Homo sapiens (Human))		BDBM174031
PNG
(US9688661, 2-(5-Chloro-2-ethylphenyl)-N-methyl-5-[...)
Show SMILES CCc1ccc(Cl)cc1-c1c(cc(-c2cc(NC)ncn2)n1C)C(N)=O |(6.04,-10.51,;5.63,-9.02,;6.72,-7.93,;8.21,-8.33,;9.3,-7.24,;8.9,-5.75,;9.99,-4.66,;7.41,-5.35,;6.32,-6.44,;4.84,-6.05,;4.36,-4.58,;2.82,-4.58,;2.34,-6.05,;.86,-6.44,;.46,-7.93,;-1.03,-8.33,;-1.43,-9.82,;-2.91,-10.22,;-2.12,-7.24,;-1.72,-5.75,;-.23,-5.35,;3.59,-6.95,;3.59,-8.49,;5.13,-3.25,;6.67,-3.25,;4.36,-1.91,)|
Show InChI InChI=1S/C19H20ClN5O/c1-4-11-5-6-12(20)7-13(11)18-14(19(21)26)8-16(25(18)3)15-9-17(22-2)24-10-23-15/h5-10H,4H2,1-3H3,(H2,21,26)(H,22,23,24)
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n/an/a 1n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of Uni...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM174031
PNG
(US9688661, 2-(5-Chloro-2-ethylphenyl)-N-methyl-5-[...)
Show SMILES CCc1ccc(Cl)cc1-c1c(cc(-c2cc(NC)ncn2)n1C)C(N)=O |(6.04,-10.51,;5.63,-9.02,;6.72,-7.93,;8.21,-8.33,;9.3,-7.24,;8.9,-5.75,;9.99,-4.66,;7.41,-5.35,;6.32,-6.44,;4.84,-6.05,;4.36,-4.58,;2.82,-4.58,;2.34,-6.05,;.86,-6.44,;.46,-7.93,;-1.03,-8.33,;-1.43,-9.82,;-2.91,-10.22,;-2.12,-7.24,;-1.72,-5.75,;-.23,-5.35,;3.59,-6.95,;3.59,-8.49,;5.13,-3.25,;6.67,-3.25,;4.36,-1.91,)|
Show InChI InChI=1S/C19H20ClN5O/c1-4-11-5-6-12(20)7-13(11)18-14(19(21)26)8-16(25(18)3)15-9-17(22-2)24-10-23-15/h5-10H,4H2,1-3H3,(H2,21,26)(H,22,23,24)
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n/an/a 1n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50069326
PNG
(CHEMBL3403541 | US9688661, 1-(5-Chloro-2-methylphe...)
Show SMILES Cc1ccc(Cl)cc1-n1cc(cc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H14ClN5O/c1-10-2-3-12(19)7-14(10)24-8-11(6-15(24)17(20)25)16-13-4-5-21-18(13)23-9-22-16/h2-9H,1H3,(H2,20,25)(H,21,22,23)
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Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presenc...

Bioorg Med Chem 23: 2387-407 (2015)


Article DOI: 10.1016/j.bmc.2015.03.059
BindingDB Entry DOI: 10.7270/Q2Q52RB6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM173985
PNG
(US9688661, 2-(5-Chloro-2-methylphenyl)-5-(7H-pyrro...)
Show SMILES Cc1ccc(Cl)cc1-c1nc(cc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H13ClN5O/c1-9-2-3-10(19)6-12(9)15-13(17(20)25)7-14(24-15)16-11-4-5-21-18(11)23-8-22-16/h2-8H,1H3,(H2,20,25)(H,21,22,23)
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM173987
PNG
(US9688661, 5-(6-Aminopyrimidin-4-yl)-2-(5-chloro-2...)
Show SMILES CCc1ccc(Cl)cc1-c1nc(cc1C(N)=O)-c1cc(N)ncn1
Show InChI InChI=1S/C17H15ClN5O/c1-2-9-3-4-10(18)5-11(9)16-12(17(20)24)6-14(23-16)13-7-15(19)22-8-21-13/h3-8H,2H2,1H3,(H2,20,24)(H2,19,21,22)
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n/an/a 1n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM173996
PNG
(US9688661, 2-(5-Chloro-2-ethylphenyl)-5-(7H-pyrrol...)
Show SMILES CCc1ccc(Cl)cc1-c1nc(cc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H15ClN5O/c1-2-10-3-4-11(20)7-13(10)16-14(18(21)26)8-15(25-16)17-12-5-6-22-19(12)24-9-23-17/h3-9H,2H2,1H3,(H2,21,26)(H,22,23,24)
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n/an/a 1n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50069326
PNG
(CHEMBL3403541 | US9688661, 1-(5-Chloro-2-methylphe...)
Show SMILES Cc1ccc(Cl)cc1-n1cc(cc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H14ClN5O/c1-10-2-3-12(19)7-14(10)24-8-11(6-15(24)17(20)25)16-13-4-5-21-18(13)23-9-22-16/h2-9H,1H3,(H2,20,25)(H,21,22,23)
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n/an/a 1n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50069316
PNG
(CHEMBL3403549 | US9688661, 1-[2-Chloro-5-(trifluor...)
Show SMILES NC(=O)c1cc(cn1-c1cc(ccc1Cl)C(F)(F)F)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H11ClF3N5O/c19-12-2-1-10(18(20,21)22)6-13(12)27-7-9(5-14(27)16(23)28)15-11-3-4-24-17(11)26-8-25-15/h1-8H,(H2,23,28)(H,24,25,26)
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Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presenc...

Bioorg Med Chem 23: 2387-407 (2015)


Article DOI: 10.1016/j.bmc.2015.03.059
BindingDB Entry DOI: 10.7270/Q2Q52RB6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50069322
PNG
(CHEMBL3403545)
Show SMILES CCc1ccc(Cl)cc1-n1cc(cc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H16ClN5O/c1-2-11-3-4-13(20)8-15(11)25-9-12(7-16(25)18(21)26)17-14-5-6-22-19(14)24-10-23-17/h3-10H,2H2,1H3,(H2,21,26)(H,22,23,24)
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Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presenc...

Bioorg Med Chem 23: 2387-407 (2015)


Article DOI: 10.1016/j.bmc.2015.03.059
BindingDB Entry DOI: 10.7270/Q2Q52RB6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM174032
PNG
(US9688661, 2-(5-Chloro-2-ethylphenyl)-N-methyl-5-(...)
Show SMILES CCc1ccc(Cl)cc1-c1c(cc(-c2ncnc3[nH]ccc23)n1C)C(N)=O |(6.04,-10.51,;5.63,-9.02,;6.72,-7.93,;8.21,-8.33,;9.3,-7.24,;8.9,-5.75,;9.99,-4.66,;7.41,-5.35,;6.32,-6.44,;4.84,-6.05,;4.36,-4.58,;2.82,-4.58,;2.34,-6.05,;.86,-6.44,;-.23,-5.35,;-1.72,-5.75,;-2.12,-7.24,;-1.03,-8.33,;-1.11,-9.87,;.33,-10.42,;1.3,-9.22,;.46,-7.93,;3.59,-6.95,;3.59,-8.49,;5.13,-3.25,;6.67,-3.25,;4.36,-1.91,)|
Show InChI InChI=1S/C20H18ClN5O/c1-3-11-4-5-12(21)8-14(11)18-15(19(22)27)9-16(26(18)2)17-13-6-7-23-20(13)25-10-24-17/h4-10H,3H2,1-2H3,(H2,22,27)(H,23,24,25)
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50497782
PNG
(CHEMBL3330130)
Show SMILES CCc1ccc(cc1-c1[nH]c(cc1C(N)=O)-c1ccnc(N)n1)C(F)(F)F
Show InChI InChI=1S/C18H16F3N5O/c1-2-9-3-4-10(18(19,20)21)7-11(9)15-12(16(22)27)8-14(25-15)13-5-6-24-17(23)26-13/h3-8,25H,2H2,1H3,(H2,22,27)(H2,23,24,26)
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Nerviano Medical Sciences srl

Curated by ChEMBL


Assay Description
Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP

Bioorg Med Chem 22: 4998-5012 (2014)


Article DOI: 10.1016/j.bmc.2014.06.025
BindingDB Entry DOI: 10.7270/Q28G8PP6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM174008
PNG
(US9688661, 2-[2-Ethyl-5-(trifluoromethyl)phenyl]-5...)
Show SMILES CCc1ccc(cc1-c1nc(cc1C(N)=O)-c1ncnc2[nH]ccc12)C(F)(F)F
Show InChI InChI=1S/C20H15F3N5O/c1-2-10-3-4-11(20(21,22)23)7-13(10)16-14(18(24)29)8-15(28-16)17-12-5-6-25-19(12)27-9-26-17/h3-9H,2H2,1H3,(H2,24,29)(H,25,26,27)
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM173984
PNG
(US9688661, 2-(5-Chloro-2-ethylphenyl)-5-[6-(methyl...)
Show SMILES CNc1cc(ncn1)-c1cc(C(N)=O)c(n1)-c1cc(Cl)ccc1C
Show InChI InChI=1S/C17H15ClN5O/c1-9-3-4-10(18)5-11(9)16-12(17(19)24)6-14(23-16)13-7-15(20-2)22-8-21-13/h3-8H,1-2H3,(H2,19,24)(H,20,21,22)
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 [833-1187]


(Homo sapiens (Human))		BDBM50069326
PNG
(CHEMBL3403541 | US9688661, 1-(5-Chloro-2-methylphe...)
Show SMILES Cc1ccc(Cl)cc1-n1cc(cc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H14ClN5O/c1-10-2-3-12(19)7-14(10)24-8-11(6-15(24)17(20)25)16-13-4-5-21-18(13)23-9-22-16/h2-9H,1H3,(H2,20,25)(H,21,22,23)
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n/an/a 2n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the TYK2 kinase domain (residues 833-1187 of the 1187 amino acid long full-length sequence, accession number P29597 of Uni...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50497795
PNG
(CHEMBL3330129)
Show SMILES CCc1ccc(Cl)cc1-c1[nH]c(cc1C(N)=O)-c1ccnc(N)n1
Show InChI InChI=1S/C17H16ClN5O/c1-2-9-3-4-10(18)7-11(9)15-12(16(19)24)8-14(22-15)13-5-6-21-17(20)23-13/h3-8,22H,2H2,1H3,(H2,19,24)(H2,20,21,23)
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n/an/a 3n/an/an/an/an/an/a



Nerviano Medical Sciences srl

Curated by ChEMBL


Assay Description
Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP

Bioorg Med Chem 22: 4998-5012 (2014)


Article DOI: 10.1016/j.bmc.2014.06.025
BindingDB Entry DOI: 10.7270/Q28G8PP6
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM174034
PNG
(US9688661, 5-(6-Aminopyrimidin-4-yl)-2-[2-ethyl-5-...)
Show SMILES CCc1ccc(cc1-c1c(cc(-c2cc(N)ncn2)n1C)C(N)=O)C(F)(F)F |(6.04,-10.51,;5.63,-9.02,;6.72,-7.93,;8.21,-8.33,;9.3,-7.24,;8.9,-5.75,;7.41,-5.35,;6.32,-6.44,;4.84,-6.05,;4.36,-4.58,;2.82,-4.58,;2.34,-6.05,;.86,-6.44,;.46,-7.93,;-1.03,-8.33,;-1.43,-9.82,;-2.12,-7.24,;-1.72,-5.75,;-.23,-5.35,;3.59,-6.95,;3.59,-8.49,;5.13,-3.25,;6.67,-3.25,;4.36,-1.91,;9.99,-4.66,;9.59,-3.18,;11.48,-5.06,;10.39,-6.15,)|
Show InChI InChI=1S/C19H18F3N5O/c1-3-10-4-5-11(19(20,21)22)6-12(10)17-13(18(24)28)7-15(27(17)2)14-8-16(23)26-9-25-14/h4-9H,3H2,1-2H3,(H2,24,28)(H2,23,25,26)
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n/an/a 3n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM174037
PNG
(US9688661, 2-[2-Ethyl-5-(trifluoromethyl)phenyl]-N...)
Show SMILES CCc1ccc(cc1-c1c(cc(-c2ncnc3[nH]ccc23)n1C)C(N)=O)C(F)(F)F |(6.04,-10.51,;5.63,-9.02,;6.72,-7.93,;8.21,-8.33,;9.3,-7.24,;8.9,-5.75,;7.41,-5.35,;6.32,-6.44,;4.84,-6.05,;4.36,-4.58,;2.82,-4.58,;2.34,-6.05,;.86,-6.44,;-.23,-5.35,;-1.72,-5.75,;-2.12,-7.24,;-1.03,-8.33,;-1.11,-9.87,;.33,-10.42,;1.3,-9.22,;.46,-7.93,;3.59,-6.95,;3.59,-8.49,;5.13,-3.25,;6.67,-3.25,;4.36,-1.91,;9.99,-4.66,;9.59,-3.18,;11.48,-5.06,;10.39,-6.15,)|
Show InChI InChI=1S/C21H18F3N5O/c1-3-11-4-5-12(21(22,23)24)8-14(11)18-15(19(25)30)9-16(29(18)2)17-13-6-7-26-20(13)28-10-27-17/h4-10H,3H2,1-2H3,(H2,25,30)(H,26,27,28)
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n/an/a 3n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50069366
PNG
(CHEMBL3403553)
Show SMILES CCc1ccc(Cl)cc1-c1cc([nH]c1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H16ClN5O/c1-2-10-3-4-11(20)7-13(10)14-8-15(25-17(14)18(21)26)16-12-5-6-22-19(12)24-9-23-16/h3-9,25H,2H2,1H3,(H2,21,26)(H,22,23,24)
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Nerviano Medical Sciences S.r.l.

Curated by ChEMBL


Assay Description
Inhibition of recombinant epitope-tagged JAK2 (808 to 1132) (unknown origin) using LPLDKDYYVVREPGQ as substrate by beta-countiing analysis in presenc...

Bioorg Med Chem 23: 2387-407 (2015)


Article DOI: 10.1016/j.bmc.2015.03.059
BindingDB Entry DOI: 10.7270/Q2Q52RB6
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 [833-1187]


(Homo sapiens (Human))		BDBM50069316
PNG
(CHEMBL3403549 | US9688661, 1-[2-Chloro-5-(trifluor...)
Show SMILES NC(=O)c1cc(cn1-c1cc(ccc1Cl)C(F)(F)F)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H11ClF3N5O/c19-12-2-1-10(18(20,21)22)6-13(12)27-7-9(5-14(27)16(23)28)15-11-3-4-24-17(11)26-8-25-15/h1-8H,(H2,23,28)(H,24,25,26)
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the TYK2 kinase domain (residues 833-1187 of the 1187 amino acid long full-length sequence, accession number P29597 of Uni...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM173973
PNG
(US9688661, 3-(5-Chloro-2-ethylphenyl)-N-methyl-5-(...)
Show SMILES CCc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)n(C)c1C(N)=O
Show InChI InChI=1S/C20H18ClN5O/c1-3-11-4-5-12(21)8-14(11)15-9-16(26(2)18(15)19(22)27)17-13-6-7-23-20(13)25-10-24-17/h4-10H,3H2,1-2H3,(H2,22,27)(H,23,24,25)
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [861-1152]


(Homo sapiens (Human))		BDBM50069326
PNG
(CHEMBL3403541 | US9688661, 1-(5-Chloro-2-methylphe...)
Show SMILES Cc1ccc(Cl)cc1-n1cc(cc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H14ClN5O/c1-10-2-3-12(19)7-14(10)24-8-11(6-15(24)17(20)25)16-13-4-5-21-18(13)23-9-22-16/h2-9H,1H3,(H2,20,25)(H,21,22,23)
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of Uni...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 [833-1187]


(Homo sapiens (Human))		BDBM173996
PNG
(US9688661, 2-(5-Chloro-2-ethylphenyl)-5-(7H-pyrrol...)
Show SMILES CCc1ccc(Cl)cc1-c1nc(cc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H15ClN5O/c1-2-10-3-4-11(20)7-13(10)16-14(18(21)26)8-15(25-16)17-12-5-6-22-19(12)24-9-23-17/h3-9H,2H2,1H3,(H2,21,26)(H,22,23,24)
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the TYK2 kinase domain (residues 833-1187 of the 1187 amino acid long full-length sequence, accession number P29597 of Uni...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [861-1152]


(Homo sapiens (Human))		BDBM50069316
PNG
(CHEMBL3403549 | US9688661, 1-[2-Chloro-5-(trifluor...)
Show SMILES NC(=O)c1cc(cn1-c1cc(ccc1Cl)C(F)(F)F)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H11ClF3N5O/c19-12-2-1-10(18(20,21)22)6-13(12)27-7-9(5-14(27)16(23)28)15-11-3-4-24-17(11)26-8-25-15/h1-8H,(H2,23,28)(H,24,25,26)
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n/an/a 4n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of Uni...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM174036
PNG
(US9688661, 2-[2-Ethyl-5-(trifluoromethyl)phenyl]-N...)
Show SMILES CCc1ccc(cc1-c1c(cc(-c2cc(NC)ncn2)n1C)C(N)=O)C(F)(F)F |(6.04,-10.51,;5.63,-9.02,;6.72,-7.93,;8.21,-8.33,;9.3,-7.24,;8.9,-5.75,;7.41,-5.35,;6.32,-6.44,;4.84,-6.05,;4.36,-4.58,;2.82,-4.58,;2.34,-6.05,;.86,-6.44,;.46,-7.93,;-1.03,-8.33,;-1.43,-9.82,;-2.91,-10.22,;-2.12,-7.24,;-1.72,-5.75,;-.23,-5.35,;3.59,-6.95,;3.59,-8.49,;5.13,-3.25,;6.67,-3.25,;4.36,-1.91,;9.99,-4.66,;9.59,-3.18,;11.48,-5.06,;10.39,-6.15,)|
Show InChI InChI=1S/C20H20F3N5O/c1-4-11-5-6-12(20(21,22)23)7-13(11)18-14(19(24)29)8-16(28(18)3)15-9-17(25-2)27-10-26-15/h5-10H,4H2,1-3H3,(H2,24,29)(H,25,26,27)
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM173935
PNG
(US9688661, 1-(5-Chloro-2-methylphenyl)-4-(7H-pyrro...)
Show SMILES Cc1ccc(Cl)cc1-n1cc(cc1C#N)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H12ClN5/c1-11-2-3-13(19)7-16(11)24-9-12(6-14(24)8-20)17-15-4-5-21-18(15)23-10-22-17/h2-7,9-10H,1H3,(H,21,22,23)
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n/an/a 4n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM174007
PNG
(US9688661, 2-[2-Ethyl-5-(trifluoromethyl)phenyl]-5...)
Show SMILES CCc1ccc(cc1-c1nc(cc1C(N)=O)-c1cc(NC)ncn1)C(F)(F)F
Show InChI InChI=1S/C19H17F3N5O/c1-3-10-4-5-11(19(20,21)22)6-12(10)17-13(18(23)28)7-15(27-17)14-8-16(24-2)26-9-25-14/h4-9H,3H2,1-2H3,(H2,23,28)(H,24,25,26)
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM173970
PNG
(US9688661, 3-(5-Chloro-2-ethylphenyl)-5-(7H-pyrrol...)
Show SMILES CCc1ccc(Cl)cc1-c1cc(nc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H15ClN5O/c1-2-10-3-4-11(20)7-13(10)14-8-15(25-17(14)18(21)26)16-12-5-6-22-19(12)24-9-23-16/h3-9H,2H2,1H3,(H2,21,26)(H,22,23,24)
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM174006
PNG
(US9688661, 5-(6-Aminopyrimidin-4-yl)-2-[2-ethyl-5-...)
Show SMILES CCc1ccc(cc1-c1nc(cc1C(N)=O)-c1cc(N)ncn1)C(F)(F)F
Show InChI InChI=1S/C18H15F3N5O/c1-2-9-3-4-10(18(19,20)21)5-11(9)16-12(17(23)27)6-14(26-16)13-7-15(22)25-8-24-13/h3-8H,2H2,1H3,(H2,23,27)(H2,22,24,25)
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM174020
PNG
(US9688661, 1-(5-Chloro-2-ethylphenyl)-4-(6,7-dihyd...)
Show SMILES CCc1ccc(Cl)cc1-n1cn(cc1C(N)=O)-c1ncnc2CCNc12
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM174029
PNG
(US9688661, 5-(6-Aminopyrimidin-4-yl)-2-(5-chloro-2...)
Show SMILES CCc1ccc(Cl)cc1-c1c(cc(-c2cc(N)ncn2)n1C)C(=O)NC |(5.69,-9.33,;5.29,-7.84,;6.38,-6.76,;7.87,-7.15,;8.95,-6.07,;8.56,-4.58,;9.64,-3.49,;7.07,-4.18,;5.98,-5.27,;4.49,-4.87,;4.02,-3.41,;2.48,-3.41,;2,-4.87,;.51,-5.27,;-.58,-4.18,;-2.06,-4.58,;-3.15,-3.49,;-2.46,-6.07,;-1.37,-7.15,;.11,-6.76,;3.25,-5.77,;3.25,-7.31,;4.79,-2.07,;4.02,-.74,;6.33,-2.07,;7.1,-.74,)|
Show InChI InChI=1S/C19H20ClN5O/c1-4-11-5-6-12(20)7-13(11)18-14(19(26)22-2)8-16(25(18)3)15-9-17(21)24-10-23-15/h5-10H,4H2,1-3H3,(H,22,26)(H2,21,23,24)
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM173968
PNG
(US9688661, 3-(5-Chloro-2-methylphenyl)-5-(7H-pyrro...)
Show SMILES Cc1ccc(Cl)cc1-c1cc(nc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H13ClN5O/c1-9-2-3-10(19)6-12(9)13-7-14(24-16(13)17(20)25)15-11-4-5-21-18(11)23-8-22-15/h2-8H,1H3,(H2,20,25)(H,21,22,23)
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NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM12103
PNG
(1,4,5,6-Tetrahydropyrrolo[3,4-c]pyrazole 11 | 4-te...)
Show SMILES CC(C)(C)c1ccc(cc1)C(=O)Nc1[nH]nc2CN(Cc12)C(=O)Cc1cccs1
Show InChI InChI=1S/C22H24N4O2S/c1-22(2,3)15-8-6-14(7-9-15)21(28)23-20-17-12-26(13-18(17)24-25-20)19(27)11-16-5-4-10-29-16/h4-10H,11-13H2,1-3H3,(H2,23,24,25,28)
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n/an/a 5n/an/an/an/a7.522



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...

J Med Chem 48: 3080-4 (2005)


Article DOI: 10.1021/jm049076m
BindingDB Entry DOI: 10.7270/Q2FF3QKK
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50327930
PNG
(3-(4-Morpholin-4-yl-benzoylamino)-1H-thieno[3,2-c]...)
Show SMILES C[C@@H](NC(=O)c1cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCOCC3)c2s1)c1ccccc1 |r|
Show InChI InChI=1S/C25H25N5O3S/c1-16(17-5-3-2-4-6-17)26-25(32)21-15-20-22(34-21)23(29-28-20)27-24(31)18-7-9-19(10-8-18)30-11-13-33-14-12-30/h2-10,15-16H,11-14H2,1H3,(H,26,32)(H2,27,28,29,31)/t16-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Nerviano Medical Sciences-Oncology

Curated by ChEMBL


Assay Description
Inhibition of AurA

Bioorg Med Chem 18: 7113-20 (2010)


Article DOI: 10.1016/j.bmc.2010.07.048
BindingDB Entry DOI: 10.7270/Q2Q240GM
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM174014
PNG
(US9688661, 1-(5-Chloro-2-methylphenyl)-4-(6,7-dihy...)
Show SMILES Cc1ccc(Cl)cc1-n1cn(cc1C(N)=O)-c1ncnc2CCNc12
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n/an/a 6n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM174027
PNG
(US9688661, 4-(6-Aminopyrimidin-4-yl)-1-[2-ethyl-5-...)
Show SMILES CCc1ccc(cc1-c1cn(cc1C(N)=O)-c1cc(N)ncn1)C(F)(F)F
Show InChI InChI=1S/C18H16F3N5O/c1-2-10-3-4-11(18(19,20)21)5-12(10)13-7-26(8-14(13)17(23)27)16-6-15(22)24-9-25-16/h3-9H,2H2,1H3,(H2,23,27)(H2,22,24,25)
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n/an/a 6n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [861-1152]


(Homo sapiens (Human))		BDBM174032
PNG
(US9688661, 2-(5-Chloro-2-ethylphenyl)-N-methyl-5-(...)
Show SMILES CCc1ccc(Cl)cc1-c1c(cc(-c2ncnc3[nH]ccc23)n1C)C(N)=O |(6.04,-10.51,;5.63,-9.02,;6.72,-7.93,;8.21,-8.33,;9.3,-7.24,;8.9,-5.75,;9.99,-4.66,;7.41,-5.35,;6.32,-6.44,;4.84,-6.05,;4.36,-4.58,;2.82,-4.58,;2.34,-6.05,;.86,-6.44,;-.23,-5.35,;-1.72,-5.75,;-2.12,-7.24,;-1.03,-8.33,;-1.11,-9.87,;.33,-10.42,;1.3,-9.22,;.46,-7.93,;3.59,-6.95,;3.59,-8.49,;5.13,-3.25,;6.67,-3.25,;4.36,-1.91,)|
Show InChI InChI=1S/C20H18ClN5O/c1-3-11-4-5-12(21)8-14(11)18-15(19(22)27)9-16(26(18)2)17-13-6-7-23-20(13)25-10-24-17/h4-10H,3H2,1-2H3,(H2,22,27)(H,23,24,25)
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n/an/a 6n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of Uni...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM173936
PNG
(US9688661, 1-(5-Chloro-2-ethylphenyl)-4-(7H-pyrrol...)
Show SMILES CCc1ccc(Cl)cc1-n1cc(cc1C#N)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H14ClN5/c1-2-12-3-4-14(20)8-17(12)25-10-13(7-15(25)9-21)18-16-5-6-22-19(16)24-11-23-18/h3-8,10-11H,2H2,1H3,(H,22,23,24)
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n/an/a 6n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM173971
PNG
(US9688661, 3-[2-Ethyl-5-(trifluoromethyl)phenyl]-5...)
Show SMILES CCc1ccc(cc1-c1cc(nc1C(N)=O)-c1ncnc2[nH]ccc12)C(F)(F)F
Show InChI InChI=1S/C20H15F3N5O/c1-2-10-3-4-11(20(21,22)23)7-13(10)14-8-15(28-17(14)18(24)29)16-12-5-6-25-19(12)27-9-26-16/h3-9H,2H2,1H3,(H2,24,29)(H,25,26,27)
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n/an/a 6n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM50327929
PNG
(3-[4-(4-Methyl-piperazin-1-yl)-benzoylamino]-1H-th...)
Show SMILES C[C@@H](NC(=O)c1cc2n[nH]c(NC(=O)c3ccc(cc3)N3CCN(C)CC3)c2s1)c1ccccc1 |r|
Show InChI InChI=1S/C26H28N6O2S/c1-17(18-6-4-3-5-7-18)27-26(34)22-16-21-23(35-22)24(30-29-21)28-25(33)19-8-10-20(11-9-19)32-14-12-31(2)13-15-32/h3-11,16-17H,12-15H2,1-2H3,(H,27,34)(H2,28,29,30,33)/t17-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Nerviano Medical Sciences-Oncology

Curated by ChEMBL


Assay Description
Inhibition of AurA

Bioorg Med Chem 18: 7113-20 (2010)


Article DOI: 10.1016/j.bmc.2010.07.048
BindingDB Entry DOI: 10.7270/Q2Q240GM
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (Human))		BDBM12983
PNG
(5-Amido-pyrrolopyrazole 9b | CHEMBL385872 | N-{5-[...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)C(=O)Nc1[nH]nc2CN(Cc12)C(=O)[C@H](O)c1ccccc1 |r|
Show InChI InChI=1S/C25H28N6O3/c1-29-11-13-30(14-12-29)19-9-7-18(8-10-19)24(33)26-23-20-15-31(16-21(20)27-28-23)25(34)22(32)17-5-3-2-4-6-17/h2-10,22,32H,11-16H2,1H3,(H2,26,27,28,33)/t22-/m1/s1
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n/an/a 6n/an/an/an/a7.522



Nerviano Medical Sciences



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates in the presence ATP/[gamma-33P] ATP. After in...

J Med Chem 49: 7247-51 (2006)


Article DOI: 10.1021/jm060897w
BindingDB Entry DOI: 10.7270/Q2NS0S4R
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [861-1152]


(Homo sapiens (Human))		BDBM174037
PNG
(US9688661, 2-[2-Ethyl-5-(trifluoromethyl)phenyl]-N...)
Show SMILES CCc1ccc(cc1-c1c(cc(-c2ncnc3[nH]ccc23)n1C)C(N)=O)C(F)(F)F |(6.04,-10.51,;5.63,-9.02,;6.72,-7.93,;8.21,-8.33,;9.3,-7.24,;8.9,-5.75,;7.41,-5.35,;6.32,-6.44,;4.84,-6.05,;4.36,-4.58,;2.82,-4.58,;2.34,-6.05,;.86,-6.44,;-.23,-5.35,;-1.72,-5.75,;-2.12,-7.24,;-1.03,-8.33,;-1.11,-9.87,;.33,-10.42,;1.3,-9.22,;.46,-7.93,;3.59,-6.95,;3.59,-8.49,;5.13,-3.25,;6.67,-3.25,;4.36,-1.91,;9.99,-4.66,;9.59,-3.18,;11.48,-5.06,;10.39,-6.15,)|
Show InChI InChI=1S/C21H18F3N5O/c1-3-11-4-5-12(21(22,23)24)8-14(11)18-15(19(25)30)9-16(29(18)2)17-13-6-7-26-20(13)28-10-27-17/h4-10H,3H2,1-2H3,(H2,25,30)(H,26,27,28)
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n/an/a 6n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of Uni...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 [833-1187]


(Homo sapiens (Human))		BDBM173973
PNG
(US9688661, 3-(5-Chloro-2-ethylphenyl)-N-methyl-5-(...)
Show SMILES CCc1ccc(Cl)cc1-c1cc(-c2ncnc3[nH]ccc23)n(C)c1C(N)=O
Show InChI InChI=1S/C20H18ClN5O/c1-3-11-4-5-12(21)8-14(11)15-9-16(26(2)18(15)19(22)27)17-13-6-7-23-20(13)25-10-24-17/h4-10H,3H2,1-2H3,(H2,22,27)(H,23,24,25)
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n/an/a 7n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the TYK2 kinase domain (residues 833-1187 of the 1187 amino acid long full-length sequence, accession number P29597 of Uni...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM173937
PNG
(US9688661, 1-[2-Chloro-5-(trifluoromethyl)phenyl]-...)
Show SMILES Cc1ccc(Cl)cc1-c1cn(cc1C#N)-c1cc(N)ncn1
Show InChI InChI=1S/C16H12ClN5/c1-10-2-3-12(17)4-13(10)14-8-22(7-11(14)6-18)16-5-15(19)20-9-21-16/h2-5,7-9H,1H3,(H2,19,20,21)
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n/an/a 7n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [861-1152]


(Homo sapiens (Human))		BDBM173996
PNG
(US9688661, 2-(5-Chloro-2-ethylphenyl)-5-(7H-pyrrol...)
Show SMILES CCc1ccc(Cl)cc1-c1nc(cc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C19H15ClN5O/c1-2-10-3-4-11(20)7-13(10)16-14(18(21)26)8-15(25-16)17-12-5-6-22-19(12)24-9-23-17/h3-9H,2H2,1H3,(H2,21,26)(H,22,23,24)
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n/an/a 7n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the JAK1 kinase domain (residues 861-1152 of the 1154 amino acid long full-length sequence, accession number P23458 of Uni...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 [833-1187]


(Homo sapiens (Human))		BDBM173985
PNG
(US9688661, 2-(5-Chloro-2-methylphenyl)-5-(7H-pyrro...)
Show SMILES Cc1ccc(Cl)cc1-c1nc(cc1C(N)=O)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C18H13ClN5O/c1-9-2-3-10(19)6-12(9)15-13(17(20)25)7-14(24-15)16-11-4-5-21-18(11)23-8-22-16/h2-8H,1H3,(H2,20,25)(H,21,22,23)
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n/an/a 7n/an/an/an/an/an/a



NERVIANO MEDICAL SCIENCES S.R.L.

US Patent


Assay Description
Assays were performed with the TYK2 kinase domain (residues 833-1187 of the 1187 amino acid long full-length sequence, accession number P29597 of Uni...

US Patent US9688661 (2017)


BindingDB Entry DOI: 10.7270/Q2K35RTP
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50497793
PNG
(CHEMBL3330125)
Show SMILES NC(=O)c1cc([nH]c1-c1cc(ccc1Cl)C(F)(F)F)-c1ccnc(N)n1
Show InChI InChI=1S/C16H11ClF3N5O/c17-10-2-1-7(16(18,19)20)5-8(10)13-9(14(21)26)6-12(24-13)11-3-4-23-15(22)25-11/h1-6,24H,(H2,21,26)(H2,22,23,25)
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n/an/a 8n/an/an/an/an/an/a



Nerviano Medical Sciences srl

Curated by ChEMBL


Assay Description
Inhibition of recombinant human JAK2 (808-1132 residues) using LPLDKDYYVVREPGQ as substrate by radiometric assay in presence of [33P]-gamma-ATP

Bioorg Med Chem 22: 4998-5012 (2014)


Article DOI: 10.1016/j.bmc.2014.06.025
BindingDB Entry DOI: 10.7270/Q28G8PP6
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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