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Compile Data Set for Download or QSAR

Found 115 hits with Last Name = 'jin' and Initial = 'p'   
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
JAK1 (aa 866-1154)


(Homo sapiens (Human))
BDBM294911
PNG
(US10112907, Example 00020)
Show SMILES C[C@H](Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1)c1ncc(F)cn1 |r|
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n/an/a 0.200n/an/an/an/a7.5n/a



NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK1 (aa 866-1154)


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104 | US1011290...)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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n/an/a 0.700n/an/an/an/a7.5n/a



NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK2 (aa 808-1132)


(Homo sapiens (Human))
BDBM294911
PNG
(US10112907, Example 00020)
Show SMILES C[C@H](Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1)c1ncc(F)cn1 |r|
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n/an/a 0.700n/an/an/an/a7.5n/a



NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK1 (aa 866-1154)


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK1 (aa 866-1154)


(Homo sapiens (Human))
BDBM50402074
PNG
(CHEMBL2206059 | US10112907, Example 00024)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2 |r|
Show InChI InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1
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n/an/a 1n/an/an/an/a7.5n/a



NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
JAK1 (aa 866-1154)


(Homo sapiens (Human))
BDBM294916
PNG
(US10112907, Example 00027 | US10206907, Compound 1...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(OCc4ccc(nc4)C#N)cc3)n2n1)C1CC1
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US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK2 (aa 808-1132)


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
TYK2 (aa888-1187)


(Homo sapiens (Human))
BDBM294911
PNG
(US10112907, Example 00020)
Show SMILES C[C@H](Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1)c1ncc(F)cn1 |r|
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NOVARTIS AG

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US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK1 (aa 866-1154)


(Homo sapiens (Human))
BDBM294915
PNG
(US10112907, Example 00026)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)C(F)(F)F)[C@@H]1CC[C@H](C[C@H]1[N+]#[C-])N1CCC1 |r|
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US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK1 (aa 866-1154)


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
JAK1 (aa 866-1154)


(Homo sapiens (Human))
BDBM294912
PNG
(US10112907, Example 00021)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)C(F)(F)F)[C@H]1CC[C@@H](O)C[C@@H]1[N+]#[C-] |r|
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US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK2 (aa 808-1132)


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104 | US1011290...)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
TYK2 (aa888-1187)


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK2 (aa 808-1132)


(Homo sapiens (Human))
BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK3 (aa811-1124)


(Homo sapiens (Human))
BDBM50021655
PNG
(DECERNOTINIB | US10112907, Example 00017 | VRT-831...)
Show SMILES CC[C@@](C)(Nc1ccnc(n1)-c1c[nH]c2ncccc12)C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
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n/an/a 10n/an/an/an/a7.5n/a



NOVARTIS AG

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US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM19149
PNG
(CHEMBL98 | N-hydroxy-N'-phenyloctanediamide | SAHA...)
Show SMILES ONC(=O)CCCCCCC(=O)Nc1ccccc1
Show InChI InChI=1S/C14H20N2O3/c17-13(15-12-8-4-3-5-9-12)10-6-1-2-7-11-14(18)16-19/h3-5,8-9,19H,1-2,6-7,10-11H2,(H,15,17)(H,16,18)
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n/an/a 11n/an/an/an/an/an/a



Qilu Normal University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 in human HeLa cell nuclear extract preincubated for 20 mins followed by addition of HDAC green as substrate measured after ...


Bioorg Med Chem Lett 26: 4679-4683 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.073
BindingDB Entry DOI: 10.7270/Q2V69MKX
More data for this
Ligand-Target Pair
JAK1 (aa 866-1154)


(Homo sapiens (Human))
BDBM50311017
PNG
(CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...)
Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
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n/an/a 20n/an/an/an/a7.5n/a



NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK1 (aa 866-1154)


(Homo sapiens (Human))
BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK1 (aa 866-1154)


(Homo sapiens (Human))
BDBM50021655
PNG
(DECERNOTINIB | US10112907, Example 00017 | VRT-831...)
Show SMILES CC[C@@](C)(Nc1ccnc(n1)-c1c[nH]c2ncccc12)C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
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NOVARTIS AG

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US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK3 (aa811-1124)


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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n/an/a 20n/an/an/an/a7.5n/a



NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
JAK2 (aa 808-1132)


(Homo sapiens (Human))
BDBM50311017
PNG
(CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...)
Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
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US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
TYK2 (aa888-1187)


(Homo sapiens (Human))
BDBM50311017
PNG
(CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...)
Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
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US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK2 (aa 808-1132)


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TYK2 (aa888-1187)


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104 | US1011290...)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK2 (aa 808-1132)


(Homo sapiens (Human))
BDBM294916
PNG
(US10112907, Example 00027 | US10206907, Compound 1...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(OCc4ccc(nc4)C#N)cc3)n2n1)C1CC1
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n/an/a 30n/an/an/an/a7.5n/a



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US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK1 (aa 866-1154)


(Homo sapiens (Human))
BDBM147692
PNG
(US10112907, Example 00025 | US8962608, 28-1)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)C(F)(F)F)[C@H]1CC[C@@H](C[C@@H]1[N+]#[C-])N1CCC1 |r|
Show InChI InChI=1/C21H23F3N6O/c1-26-17-11-15(29-9-2-10-29)7-8-18(17)30-12-16(19(25)31)20(28-30)27-14-5-3-13(4-6-14)21(22,23)24/h3-6,12,15,17-18H,2,7-11H2,(H2,25,31)(H,27,28)/t15-,17-,18-/s2
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK1 (aa 866-1154)


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK3 (aa811-1124)


(Homo sapiens (Human))
BDBM294911
PNG
(US10112907, Example 00020)
Show SMILES C[C@H](Nc1ncc(Cl)c(Nc2cc(C)[nH]n2)n1)c1ncc(F)cn1 |r|
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50196511
PNG
(CHEMBL3966973)
Show SMILES N\C(=N/O)c1ccc(NC(=O)CNCCc2ccccc2)cc1
PDB

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Qilu Normal University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 in human HeLa cell nuclear extract preincubated for 20 mins followed by addition of HDAC green as substrate measured after ...


Bioorg Med Chem Lett 26: 4679-4683 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.073
BindingDB Entry DOI: 10.7270/Q2V69MKX
More data for this
Ligand-Target Pair
TYK2 (aa888-1187)


(Homo sapiens (Human))
BDBM294912
PNG
(US10112907, Example 00021)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)C(F)(F)F)[C@H]1CC[C@@H](O)C[C@@H]1[N+]#[C-] |r|
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
TYK2 (aa888-1187)


(Homo sapiens (Human))
BDBM294916
PNG
(US10112907, Example 00027 | US10206907, Compound 1...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(OCc4ccc(nc4)C#N)cc3)n2n1)C1CC1
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NOVARTIS AG

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US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
TYK2 (aa888-1187)


(Homo sapiens (Human))
BDBM294915
PNG
(US10112907, Example 00026)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)C(F)(F)F)[C@@H]1CC[C@H](C[C@H]1[N+]#[C-])N1CCC1 |r|
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK2 (aa 808-1132)


(Homo sapiens (Human))
BDBM50021655
PNG
(DECERNOTINIB | US10112907, Example 00017 | VRT-831...)
Show SMILES CC[C@@](C)(Nc1ccnc(n1)-c1c[nH]c2ncccc12)C(=O)NCC(F)(F)F |r|
Show InChI InChI=1S/C18H19F3N6O/c1-3-17(2,16(28)25-10-18(19,20)21)27-13-6-8-23-15(26-13)12-9-24-14-11(12)5-4-7-22-14/h4-9H,3,10H2,1-2H3,(H,22,24)(H,25,28)(H,23,26,27)/t17-/m1/s1
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
TYK2 (aa888-1187)


(Homo sapiens (Human))
BDBM50402074
PNG
(CHEMBL2206059 | US10112907, Example 00024)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2 |r|
Show InChI InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1
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n/an/a 140n/an/an/an/a7.5n/a



NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK2 (aa 808-1132)


(Homo sapiens (Human))
BDBM294912
PNG
(US10112907, Example 00021)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)C(F)(F)F)[C@H]1CC[C@@H](O)C[C@@H]1[N+]#[C-] |r|
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK2 (aa 808-1132)


(Homo sapiens (Human))
BDBM50402074
PNG
(CHEMBL2206059 | US10112907, Example 00024)
Show SMILES CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2 |r|
Show InChI InChI=1S/C17H21N5O2S/c1-25(23,24)20-9-15-21-13-8-19-17-12(4-5-18-17)16(13)22(15)14-7-10-2-3-11(14)6-10/h4-5,8,10-11,14,20H,2-3,6-7,9H2,1H3,(H,18,19)/t10-,11+,14+/m0/s1
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK3 (aa811-1124)


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK3 (aa811-1124)


(Homo sapiens (Human))
BDBM50311017
PNG
(CHEMBL1078178 | Momelotinib | N-(cyanomethyl)-4-(2...)
Show SMILES O=C(NCC#N)c1ccc(cc1)-c1ccnc(Nc2ccc(cc2)N2CCOCC2)n1
Show InChI InChI=1S/C23H22N6O2/c24-10-12-25-22(30)18-3-1-17(2-4-18)21-9-11-26-23(28-21)27-19-5-7-20(8-6-19)29-13-15-31-16-14-29/h1-9,11H,12-16H2,(H,25,30)(H,26,27,28)
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
TYK2 (aa888-1187)


(Homo sapiens (Human))
BDBM50193995
PNG
(3-((3R,4R)-4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyr...)
Show SMILES C[C@@H]1CCN(C[C@@H]1N(C)c1ncnc2[nH]ccc12)C(=O)CC#N |r|
Show InChI InChI=1S/C16H20N6O/c1-11-5-8-22(14(23)3-6-17)9-13(11)21(2)16-12-4-7-18-15(12)19-10-20-16/h4,7,10-11,13H,3,5,8-9H2,1-2H3,(H,18,19,20)/t11-,13+/m1/s1
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
JAK2 (aa 808-1132)


(Homo sapiens (Human))
BDBM294915
PNG
(US10112907, Example 00026)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)C(F)(F)F)[C@@H]1CC[C@H](C[C@H]1[N+]#[C-])N1CCC1 |r|
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK3 (aa811-1124)


(Homo sapiens (Human))
BDBM50021656
PNG
(BARICITINIB | INCB-028050 | LY-3009104 | US1011290...)
Show SMILES CCS(=O)(=O)N1CC(CC#N)(C1)n1cc(cn1)-c1ncnc2[nH]ccc12
Show InChI InChI=1S/C16H17N7O2S/c1-2-26(24,25)22-9-16(10-22,4-5-17)23-8-12(7-21-23)14-13-3-6-18-15(13)20-11-19-14/h3,6-8,11H,2,4,9-10H2,1H3,(H,18,19,20)
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US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50196485
PNG
(CHEMBL3928252)
Show SMILES N\C(=N/O)c1ccc(NC(=O)CCNCCc2ccccc2)cc1
PDB

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Qilu Normal University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 in human HeLa cell nuclear extract preincubated for 20 mins followed by addition of HDAC green as substrate measured after ...


Bioorg Med Chem Lett 26: 4679-4683 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.073
BindingDB Entry DOI: 10.7270/Q2V69MKX
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50196484
PNG
(CHEMBL3904789)
Show SMILES CCCCNCC(=O)Nc1ccc(cc1)C(\N)=N\O
PDB

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n/an/a 282n/an/an/an/an/an/a



Qilu Normal University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 in human HeLa cell nuclear extract preincubated for 20 mins followed by addition of HDAC green as substrate measured after ...


Bioorg Med Chem Lett 26: 4679-4683 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.073
BindingDB Entry DOI: 10.7270/Q2V69MKX
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50196510
PNG
(CHEMBL3946048)
Show SMILES N\C(=N/O)c1ccc(NC(=O)NCCc2ccccc2)cc1
PDB

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n/an/a 304n/an/an/an/an/an/a



Qilu Normal University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 in human HeLa cell nuclear extract preincubated for 20 mins followed by addition of HDAC green as substrate measured after ...


Bioorg Med Chem Lett 26: 4679-4683 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.073
BindingDB Entry DOI: 10.7270/Q2V69MKX
More data for this
Ligand-Target Pair
TYK2 (aa888-1187)


(Homo sapiens (Human))
BDBM50332294
PNG
(CHEMBL1287853 | N-tert-butyl-3-(5-methyl-2-(4-(2-(...)
Show SMILES Cc1cnc(Nc2ccc(OCCN3CCCC3)cc2)nc1Nc1cccc(c1)S(=O)(=O)NC(C)(C)C
Show InChI InChI=1S/C27H36N6O3S/c1-20-19-28-26(30-21-10-12-23(13-11-21)36-17-16-33-14-5-6-15-33)31-25(20)29-22-8-7-9-24(18-22)37(34,35)32-27(2,3)4/h7-13,18-19,32H,5-6,14-17H2,1-4H3,(H2,28,29,30,31)
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
JAK3 (aa811-1124)


(Homo sapiens (Human))
BDBM294916
PNG
(US10112907, Example 00027 | US10206907, Compound 1...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(OCc4ccc(nc4)C#N)cc3)n2n1)C1CC1
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NOVARTIS AG

US Patent




US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50196488
PNG
(CHEMBL3965070)
Show SMILES CCCCCCNCC(=O)Nc1ccc(cc1)C(\N)=N\O
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n/an/a 381n/an/an/an/an/an/a



Qilu Normal University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 in human HeLa cell nuclear extract preincubated for 20 mins followed by addition of HDAC green as substrate measured after ...


Bioorg Med Chem Lett 26: 4679-4683 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.073
BindingDB Entry DOI: 10.7270/Q2V69MKX
More data for this
Ligand-Target Pair
JAK2 (aa 808-1132)


(Homo sapiens (Human))
BDBM103727
PNG
(US10112907, Example 00033 | US10206907, Compound 2...)
Show SMILES O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1
Show InChI InChI=1S/C21H23N5O3S/c27-20(17-8-9-17)23-21-22-19-3-1-2-18(26(19)24-21)16-6-4-15(5-7-16)14-25-10-12-30(28,29)13-11-25/h1-7,17H,8-14H2,(H,23,24,27)
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US Patent US10112907 (2018)


BindingDB Entry DOI: 10.7270/Q2FX7CHW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HDACs


(Homo sapiens (Human))
BDBM50196489
PNG
(CHEMBL3937238)
Show SMILES CCCCNCCC(=O)Nc1ccc(cc1)C(\N)=N\O
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Qilu Normal University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 in human HeLa cell nuclear extract preincubated for 20 mins followed by addition of HDAC green as substrate measured after ...


Bioorg Med Chem Lett 26: 4679-4683 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.073
BindingDB Entry DOI: 10.7270/Q2V69MKX
More data for this
Ligand-Target Pair
HDACs


(Homo sapiens (Human))
BDBM50196508
PNG
(CHEMBL3938962)
Show SMILES ONC(=O)c1ccc(NC(=O)NCCc2ccccc2)cc1
PDB

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Qilu Normal University

Curated by ChEMBL


Assay Description
Inhibition of HDAC1/HDAC2 in human HeLa cell nuclear extract preincubated for 20 mins followed by addition of HDAC green as substrate measured after ...


Bioorg Med Chem Lett 26: 4679-4683 (2016)


Article DOI: 10.1016/j.bmcl.2016.08.073
BindingDB Entry DOI: 10.7270/Q2V69MKX
More data for this
Ligand-Target Pair
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