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SMILES: O=C(Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1)C1CC1

InChI Key: InChIKey=RIJLVEAXPNLDTC-UHFFFAOYSA-N

PDB links: 2 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 103 hits for monomerid = 103727   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase JAK1


(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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n/an/a 50n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The assays were performed in 384-well, low volume microtiter assay plates in a final reaction volume of 9 ul. Dose-response curves were generated by ...


US Patent US10766894 (2020)


BindingDB Entry DOI: 10.7270/Q2TX3JDH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(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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n/an/a 460n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The assays were performed in 384-well, low volume microtiter assay plates in a final reaction volume of 9 ul. Dose-response curves were generated by ...


US Patent US10766894 (2020)


BindingDB Entry DOI: 10.7270/Q2TX3JDH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(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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n/an/a 9.40E+3n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The assays were performed in 384-well, low volume microtiter assay plates in a final reaction volume of 9 ul. Dose-response curves were generated by ...


US Patent US10766894 (2020)


BindingDB Entry DOI: 10.7270/Q2TX3JDH
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(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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n/an/a 780n/an/an/an/an/an/a



NOVARTIS AG

US Patent


Assay Description
The assays were performed in 384-well, low volume microtiter assay plates in a final reaction volume of 9 ul. Dose-response curves were generated by ...


US Patent US10766894 (2020)


BindingDB Entry DOI: 10.7270/Q2TX3JDH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [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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n/an/a 814n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...


US Patent US10961228 (2021)


BindingDB Entry DOI: 10.7270/Q20G3P8F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 [831-1132]


(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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n/an/a 6.77E+3n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...


US Patent US10961228 (2021)


BindingDB Entry DOI: 10.7270/Q20G3P8F
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3 [781-1124]


(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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n/an/a>3.00E+4n/an/an/an/an/an/a



ASTRAZENECA AB

US Patent


Assay Description
Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino aci...


US Patent US10961228 (2021)


BindingDB Entry DOI: 10.7270/Q20G3P8F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(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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n/an/a 50.3n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) is purchased from Carna Biosciences. 10 ng of JAK1 is incubated...


US Patent US10919890 (2021)


BindingDB Entry DOI: 10.7270/Q2QF8WZZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(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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n/an/a 73.4n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK2 catalytic domain (amino acids 808-1132; catalog number PV4210) is purchased from Invitrogen. 0.025 mU of JAK2 is incubated wit...


US Patent US10919890 (2021)


BindingDB Entry DOI: 10.7270/Q2QF8WZZ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(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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n/an/a 180n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK3 catalytic domain (amino acids 781-1124; catalog number PV3855) is purchased from Invitrogen. 0.025 mU of JAK3 is incubated wit...


US Patent US10919890 (2021)


BindingDB Entry DOI: 10.7270/Q2QF8WZZ
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(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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n/an/a 78n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human TYK2 catalytic domain (amino acids 871-1187; catalog number 08-147) is purchased from Carna biosciences. 5 ng of TYK2 is incubated ...


US Patent US10919890 (2021)


BindingDB Entry DOI: 10.7270/Q2QF8WZZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(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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n/an/a 115n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) in presence of ATP at Km concentration by caliper assay


Bioorg Med Chem Lett 11: 1599-603 (2001)


Article DOI: 10.1016/j.bmcl.2020.127225
BindingDB Entry DOI: 10.7270/Q2571GKC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(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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n/an/a 74n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) in presence of ATP at Km concentration by caliper assay


Bioorg Med Chem Lett 11: 1599-603 (2001)


Article DOI: 10.1016/j.bmcl.2020.127225
BindingDB Entry DOI: 10.7270/Q2571GKC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(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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n/an/a 623n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) in presence of ATP at Km concentration by caliper assay


Bioorg Med Chem Lett 11: 1599-603 (2001)


Article DOI: 10.1016/j.bmcl.2020.127225
BindingDB Entry DOI: 10.7270/Q2571GKC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(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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n/an/a 1.43E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) expressed in mouse BAF3 cells assessed as antiproliferative activity by cell-based assay


Bioorg Med Chem Lett 11: 1599-603 (2001)


Article DOI: 10.1016/j.bmcl.2020.127225
BindingDB Entry DOI: 10.7270/Q2571GKC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(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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n/an/a 4.45E+3n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) expressed in mouse BAF3 cells assessed as antiproliferative activity by cell-based assay


Bioorg Med Chem Lett 11: 1599-603 (2001)


Article DOI: 10.1016/j.bmcl.2020.127225
BindingDB Entry DOI: 10.7270/Q2571GKC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(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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n/an/a 1.33E+4n/an/an/an/an/an/a



Virginia Commonwealth University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) expressed in mouse BAF3 cells assessed as antiproliferative activity by cell-based assay


Bioorg Med Chem Lett 11: 1599-603 (2001)


Article DOI: 10.1016/j.bmcl.2020.127225
BindingDB Entry DOI: 10.7270/Q2571GKC
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(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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n/an/a 26n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01026
BindingDB Entry DOI: 10.7270/Q2W95DTD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(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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n/an/a 171n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01026
BindingDB Entry DOI: 10.7270/Q2W95DTD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(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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n/an/a 932n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01026
BindingDB Entry DOI: 10.7270/Q2W95DTD
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(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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n/an/a 65n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant TYK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measure...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01026
BindingDB Entry DOI: 10.7270/Q2W95DTD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(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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n/an/a 636n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human JAK1 assessed as phosphorylation level in presence of 1 mM ATP


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127862
BindingDB Entry DOI: 10.7270/Q21V5JNK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(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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n/an/a 2.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human JAK2 assessed as phosphorylation level in presence of 1 mM ATP


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127862
BindingDB Entry DOI: 10.7270/Q21V5JNK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(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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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human JAK3 assessed as phosphorylation level in presence of 1 mM ATP


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127862
BindingDB Entry DOI: 10.7270/Q21V5JNK
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(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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n/an/a 2.60E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human Tyk2 expressed in sf21 baculovirus expression system assessed as phosphorylation level in presence of 1 mM ATP


Citation and Details

Article DOI: 10.1016/j.bmcl.2021.127862
BindingDB Entry DOI: 10.7270/Q21V5JNK
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [850-1154]


()
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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n/an/a 47.1n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubat...


US Patent US11000528 (2021)


BindingDB Entry DOI: 10.7270/Q2KS6VPD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 [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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n/an/a 31.4n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK2 catalytic domain (amino acids 808-1132; catalog number PV4210) was purchased from Invitrogen. 0.025 mU of JAK2 was incubated w...


US Patent US11000528 (2021)


BindingDB Entry DOI: 10.7270/Q2KS6VPD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3 [781-1124]


(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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n/an/a 149n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human JAK3 catalytic domain (amino acids 781-1124; catalog number PV3855) was purchased from Invitrogen. 0.025 mU of JAK3 was incubated w...


US Patent US11000528 (2021)


BindingDB Entry DOI: 10.7270/Q2KS6VPD
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 [871-1187]


(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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n/an/a 72.7n/an/an/an/an/an/a



GALAPAGOS NV

US Patent


Assay Description
Recombinant human TYK2 catalytic domain (amino acids 871-1187; catalog number 08-147) was purchased from Carna biosciences. 5 ng of TYK2 was incubate...


US Patent US11000528 (2021)


BindingDB Entry DOI: 10.7270/Q2KS6VPD
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(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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n/an/a 46n/an/an/an/an/an/a


TBA

Assay Description
The study of the effect of compounds on the activity of purified recombinant JAK was performed by studying the inhibitory activity of the compounds o...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22N55G1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(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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n/an/a 55n/an/an/an/an/an/a


TBA

Assay Description
The study of the effect of compounds on the activity of purified recombinant JAK was performed by studying the inhibitory activity of the compounds o...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22N55G1
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(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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n/an/a 644n/an/an/an/an/an/a


TBA

Assay Description
The study of the effect of compounds on the activity of purified recombinant JAK was performed by studying the inhibitory activity of the compounds o...


Citation and Details

BindingDB Entry DOI: 10.7270/Q22N55G1
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1 [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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n/an/a 50n/an/an/an/an/an/a


TBA

Assay Description
The assays were performed in 384-well, low volume microtiter assay plates in a final reaction volume of 9 ul. Dose-response curves were generated by ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q20K2CRN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2 [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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n/an/a 460n/an/an/an/an/an/a


TBA

Assay Description
The assays were performed in 384-well, low volume microtiter assay plates in a final reaction volume of 9 ul. Dose-response curves were generated by ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q20K2CRN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3 [811-1124]


(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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n/an/a 9.40E+3n/an/an/an/an/an/a


TBA

Assay Description
The assays were performed in 384-well, low volume microtiter assay plates in a final reaction volume of 9 ul. Dose-response curves were generated by ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q20K2CRN
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2 [888-1187]


(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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n/an/a 780n/an/an/an/an/an/a


TBA

Assay Description
The assays were performed in 384-well, low volume microtiter assay plates in a final reaction volume of 9 ul. Dose-response curves were generated by ...


Citation and Details

BindingDB Entry DOI: 10.7270/Q20K2CRN
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(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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n/an/a 28n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01467
BindingDB Entry DOI: 10.7270/Q24Q801K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(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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n/an/a 10n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.0c01467
BindingDB Entry DOI: 10.7270/Q24Q801K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(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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n/an/a 33n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01550
BindingDB Entry DOI: 10.7270/Q2BZ6B4K
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(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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n/an/a 122n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01550
BindingDB Entry DOI: 10.7270/Q2BZ6B4K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK3


(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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n/an/a 3.08E+3n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01550
BindingDB Entry DOI: 10.7270/Q2BZ6B4K
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(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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n/an/a 113n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01550
BindingDB Entry DOI: 10.7270/Q2BZ6B4K
More data for this
Ligand-Target Pair
Cytochrome P450 1A2


(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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n/an/a 6.56E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01550
BindingDB Entry DOI: 10.7270/Q2BZ6B4K
More data for this
Ligand-Target Pair
Cytochrome P450 2B6


(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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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01550
BindingDB Entry DOI: 10.7270/Q2BZ6B4K
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(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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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01550
BindingDB Entry DOI: 10.7270/Q2BZ6B4K
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(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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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01550
BindingDB Entry DOI: 10.7270/Q2BZ6B4K
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens)
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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n/an/a 8.82E+4n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01550
BindingDB Entry DOI: 10.7270/Q2BZ6B4K
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(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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n/an/a>1.00E+5n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01550
BindingDB Entry DOI: 10.7270/Q2BZ6B4K
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(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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n/an/a>1.00E+5n/an/an/an/an/an/a


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Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01550
BindingDB Entry DOI: 10.7270/Q2BZ6B4K
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2/Tyrosine-protein kinase JAK1/Tyrosine-protein kinase JAK2


(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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n/an/a 407n/an/an/an/an/an/a


TBA



Citation and Details

Article DOI: 10.1021/acs.jmedchem.2c01550
BindingDB Entry DOI: 10.7270/Q2BZ6B4K
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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