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Compile Data Set for Download or QSAR

Found 602 hits with Last Name = 'panzeri' and Initial = 'a'   
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
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)


(Homo sapiens (Human))
BDBM158154
PNG
(US9029356, 11 | US9255087, 11)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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6.20n/an/an/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Non-receptor tyrosine-protein kinase TYK2 (TYK2)


(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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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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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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 (JAK1)


(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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 (JAK1)


(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
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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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
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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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
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 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)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM158154
PNG
(US9029356, 11 | US9255087, 11)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of TRKA (unknown origin) in presence of gamma33-ATP


Citation and Details
More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307546
PNG
(CHEMBL598401 | Ethyl 4-[(3-Carbamoyl-1-methyl-4,5-...)
Show SMILES CCOC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C25H34N8O4/c1-3-37-25(36)33-10-6-15(7-11-33)23(35)32-12-8-17(9-13-32)28-24-27-14-16-4-5-18-20(22(26)34)30-31(2)21(18)19(16)29-24/h14-15,17H,3-13H2,1-2H3,(H2,26,34)(H,27,28,29)
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n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307543
PNG
(1-Methyl-8-{[1-(methylsulfonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)C4CCN(CC4)S(C)(=O)=O)nc3-c12
Show InChI InChI=1S/C23H32N8O4S/c1-29-20-17(19(28-29)21(24)32)4-3-15-13-25-23(27-18(15)20)26-16-7-9-30(10-8-16)22(33)14-5-11-31(12-6-14)36(2,34)35/h13-14,16H,3-12H2,1-2H3,(H2,24,32)(H,25,26,27)
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n/an/a 1n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

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.

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)

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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n/an/a 1n/an/an/an/an/an/a



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)

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.

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)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM31541
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 24)
Show SMILES CN1CCN(CC1)c1cccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)c1
Show InChI InChI=1S/C22H26N8O/c1-28-8-10-30(11-9-28)16-5-3-4-15(12-16)25-22-24-13-14-6-7-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h3-5,12-13H,6-11H2,1-2H3,(H2,23,31)(H,24,25,26)
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n/an/a 1n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Non-receptor tyrosine-protein kinase TYK2 (TYK2)


(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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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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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 commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...


US Patent US9688661 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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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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 commercially available JAK2 kinase domain (Invitrogen, Eugene, Oreg.) that showed a linear kinetic without prephosphor...


US Patent US9688661 (2017)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307535
PNG
(8-[(1-Acetylpiperidin-4-yl)amino]-1-methyl-4,5-dih...)
Show SMILES CC(=O)N1CCC(CC1)Nc1ncc2CCc3c(nn(C)c3-c2n1)C(N)=O
Show InChI InChI=1S/C18H23N7O2/c1-10(26)25-7-5-12(6-8-25)21-18-20-9-11-3-4-13-15(17(19)27)23-24(2)16(13)14(11)22-18/h9,12H,3-8H2,1-2H3,(H2,19,27)(H,20,21,22)
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n/an/a 2n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307507
PNG
(CHEMBL597754 | N-1-Dimethyl-8-{[1-(methylsulfonyl)...)
Show SMILES CNC(=O)c1nn(C)c-2c1CCc1cnc(NC3CCN(CC3)C(=O)C3CCN(CC3)S(C)(=O)=O)nc-21
Show InChI InChI=1S/C24H34N8O4S/c1-25-22(33)20-18-5-4-16-14-26-24(28-19(16)21(18)30(2)29-20)27-17-8-10-31(11-9-17)23(34)15-6-12-32(13-7-15)37(3,35)36/h14-15,17H,4-13H2,1-3H3,(H,25,33)(H,26,27,28)
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n/an/a 2n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM31532
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 1)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(Nc4ccccc4)nc3-c12
Show InChI InChI=1S/C17H16N6O/c1-23-15-12(14(22-23)16(18)24)8-7-10-9-19-17(21-13(10)15)20-11-5-3-2-4-6-11/h2-6,9H,7-8H2,1H3,(H2,18,24)(H,19,20,21)
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n/an/a 2n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)

More data for this
Ligand-Target Pair
Cyclin-Dependent Kinase 2 (CDK2)


(Homo sapiens (human))
BDBM31539
PNG
(pyrazolo[4,3-h]quinazoline-3-carboxamide, 22)
Show SMILES CN1CCN(CC1)c1ccc(Nc2ncc3CCc4c(nn(C)c4-c3n2)C(N)=O)cc1
Show InChI InChI=1S/C22H26N8O/c1-28-9-11-30(12-10-28)16-6-4-15(5-7-16)25-22-24-13-14-3-8-17-19(21(23)31)27-29(2)20(17)18(14)26-22/h4-7,13H,3,8-12H2,1-2H3,(H2,23,31)(H,24,25,26)
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n/an/a 2n/an/an/an/a7.423



Nerviano Medical Sciences Srl



Assay Description
The biochemical activity of compounds was determined by incubation with specific enzymes and substrates, followed by quantitation of the phosphorylat...


J Med Chem 52: 5152-63 (2009)

More data for this
Ligand-Target Pair
3D
3D Structure (docked)
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307522
PNG
(8-(Cyclopentylamino)-1-methyl-4,5-dihydro-1H-pyraz...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCCC4)nc3-c12
Show InChI InChI=1S/C16H20N6O/c1-22-14-11(13(21-22)15(17)23)7-6-9-8-18-16(20-12(9)14)19-10-4-2-3-5-10/h8,10H,2-7H2,1H3,(H2,17,23)(H,18,19,20)
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n/an/a 2n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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
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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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
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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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)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (TYK2)


(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 3n/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)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 (TYK2)


(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 3n/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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 (JAK1)


(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 3n/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)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor type 2


(Homo sapiens (Human))
BDBM158154
PNG
(US9029356, 11 | US9255087, 11)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human TEL (336 residues) fused-TRKB (455 to 822 residues) (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhibi...


Citation and Details
More data for this
Ligand-Target Pair
NT-3 growth factor receptor


(Homo sapiens (Human))
BDBM158154
PNG
(US9029356, 11 | US9255087, 11)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of human TEL (336 residues) fused-TRKC (454 to 825 residues) (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhibi...


Citation and Details
More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor type 2


(Homo sapiens (Human))
BDBM158154
PNG
(US9029356, 11 | US9255087, 11)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of recombinant human TRKB incubated for 90 mins by selectscreen kinase assay


Citation and Details
More data for this
Ligand-Target Pair
NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor)


(Homo sapiens (Human))
BDBM50170106
PNG
(CHEMBL3805643)
Show SMILES Fc1cc(F)cc(Cc2ccc3[nH]nc(NC(=O)c4ccc(cc4NC4CCOCC4)N4CCNCC4)c3c2)c1
Show InChI InChI=1S/C30H32F2N6O2/c31-21-14-20(15-22(32)17-21)13-19-1-4-27-26(16-19)29(37-36-27)35-30(39)25-3-2-24(38-9-7-33-8-10-38)18-28(25)34-23-5-11-40-12-6-23/h1-4,14-18,23,33-34H,5-13H2,(H2,35,36,37,39)
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Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of recombinant ALK (unknown origin) in presence of gamma33-ATP


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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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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)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307506
PNG
(1-Methyl-8-{[1-(phenylcarbonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)c4ccccc4)nc3-c12
Show InChI InChI=1S/C23H25N7O2/c1-29-20-17(19(28-29)21(24)31)8-7-15-13-25-23(27-18(15)20)26-16-9-11-30(12-10-16)22(32)14-5-3-2-4-6-14/h2-6,13,16H,7-12H2,1H3,(H2,24,31)(H,25,26,27)
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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 CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

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)

More data for this
Ligand-Target Pair
Neurotrophic tyrosine kinase receptor


(Homo Sapiens)
BDBM158154
PNG
(US9029356, 11 | US9255087, 11)
Show SMILES CN1CCN(CC1)c1ccc(C(=O)Nc2n[nH]c3ccc(Cc4cc(F)cc(F)c4)cc23)c(NC2CCOCC2)c1
Show InChI InChI=1S/C31H34F2N6O2/c1-38-8-10-39(11-9-38)25-3-4-26(29(19-25)34-24-6-12-41-13-7-24)31(40)35-30-27-17-20(2-5-28(27)36-37-30)14-21-15-22(32)18-23(33)16-21/h2-5,15-19,24,34H,6-14H2,1H3,(H2,35,36,37,40)
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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 human TEL (336 residues) fused-TRKA (440 to 796 residues) (unknown origin) expressed in mouse BAF3 cells assessed as cell growth inhibi...


Citation and Details
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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
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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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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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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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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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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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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 (JAK1)


(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)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307545
PNG
(1-Methyl-8-{[1-(phenylsulfonyl)piperidin-4-yl]amin...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCN(CC4)C(=O)C4CCN(CC4)S(=O)(=O)c4ccccc4)nc3-c12
Show InChI InChI=1S/C28H34N8O4S/c1-34-25-22(24(33-34)26(29)37)8-7-19-17-30-28(32-23(19)25)31-20-11-13-35(14-12-20)27(38)18-9-15-36(16-10-18)41(39,40)21-5-3-2-4-6-21/h2-6,17-18,20H,7-16H2,1H3,(H2,29,37)(H,30,31,32)
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n/an/a 4n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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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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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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)

More data for this
Ligand-Target Pair
CDK2/Cyclin A/Cyclin A1


(Homo sapiens (human)-Homo sapiens (Human))
BDBM50307520
PNG
(8-(Cyclohexylamino)-1-methyl-4,5-dihydro-1H-pyrazo...)
Show SMILES Cn1nc(C(N)=O)c2CCc3cnc(NC4CCCCC4)nc3-c12
Show InChI InChI=1S/C17H22N6O/c1-23-15-12(14(22-23)16(18)24)8-7-10-9-19-17(21-13(10)15)20-11-5-3-2-4-6-11/h9,11H,2-8H2,1H3,(H2,18,24)(H,19,20,21)
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n/an/a 4n/an/an/an/an/an/a



Nerviano Medical Sciences Srl

Curated by ChEMBL


Assay Description
Inhibition of CDK2/Cyclin A


J Med Chem 53: 2171-87 (2010)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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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n/an/a 5n/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)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 (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
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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n/an/a 5n/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)

More data for this
Ligand-Target Pair
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