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Patent code US9493441

Compile Data Set for Download or QSAR

Found 222 hits of Enzyme Inhibition Constant Data   
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
GST-JAK1


(Homo sapiens (Human))
BDBM257495
PNG
(US9493441, 19-1)
Show SMILES NC(=O)c1cn(nc1Nc1ccc2C(=O)NCc2c1)[C@H](CC#N)C1CC1
Show InChI InChI=1S/C18H18N6O2/c19-6-5-15(10-1-2-10)24-9-14(16(20)25)17(23-24)22-12-3-4-13-11(7-12)8-21-18(13)26/h3-4,7,9-10,15H,1-2,5,8H2,(H2,20,25)(H,21,26)(H,22,23)/t15-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257449
PNG
(US9493441, 4-33)
Show SMILES CN1Cc2cc(Nc3nn(cc3C(N)=O)C(CC#N)C3CC3)ccc2C1=O
Show InChI InChI=1S/C19H20N6O2/c1-24-9-12-8-13(4-5-14(12)19(24)27)22-18-15(17(21)26)10-25(23-18)16(6-7-20)11-2-3-11/h4-5,8,10-11,16H,2-3,6,9H2,1H3,(H2,21,26)(H,22,23)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257448
PNG
(US9493441, 4-32)
Show SMILES CS(=O)c1ccc(Nc2nn(cc2C(N)=O)C(CC#N)C2CC2)cc1
Show InChI InChI=1S/C17H19N5O2S/c1-25(24)13-6-4-12(5-7-13)20-17-14(16(19)23)10-22(21-17)15(8-9-18)11-2-3-11/h4-7,10-11,15H,2-3,8H2,1H3,(H2,19,23)(H,20,21)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257458
PNG
(US9493441, 6-4)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2nn(cc2C(N)=O)C(CC#N)C2CC2)cc1
Show InChI InChI=1S/C18H22N6O3S/c1-23(2)28(26,27)14-7-5-13(6-8-14)21-18-15(17(20)25)11-24(22-18)16(9-10-19)12-3-4-12/h5-8,11-12,16H,3-4,9H2,1-2H3,(H2,20,25)(H,21,22)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257496
PNG
(US9493441, 14-1)
Show SMILES CS(=O)(=O)c1ccc(Nc2nn(cc2C(N)=O)[C@H](CC#N)C2CC2)cc1
Show InChI InChI=1S/C17H19N5O3S/c1-26(24,25)13-6-4-12(5-7-13)20-17-14(16(19)23)10-22(21-17)15(8-9-18)11-2-3-11/h4-7,10-11,15H,2-3,8H2,1H3,(H2,19,23)(H,20,21)/t15-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257457
PNG
(US9493441, 6-3)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(N)(=O)=O)C(CC#N)C1CC1
Show InChI InChI=1S/C16H18N6O3S/c17-8-7-14(10-1-2-10)22-9-13(15(18)23)16(21-22)20-11-3-5-12(6-4-11)26(19,24)25/h3-6,9-10,14H,1-2,7H2,(H2,18,23)(H,20,21)(H2,19,24,25)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257460
PNG
(US9493441, 8)
Show SMILES NC(=O)c1cn(nc1Nc1ccc2C(=O)N(CC(O)=O)Cc2c1)C(CC#N)C1CC1
Show InChI InChI=1S/C20H20N6O4/c21-6-5-16(11-1-2-11)26-9-15(18(22)29)19(24-26)23-13-3-4-14-12(7-13)8-25(20(14)30)10-17(27)28/h3-4,7,9,11,16H,1-2,5,8,10H2,(H2,22,29)(H,23,24)(H,27,28)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257454
PNG
(US9493441, 5)
Show SMILES NC(=O)c1cn(nc1Nc1ccc2c(CCS2(=O)=O)c1)C(CC#N)C1CC1
Show InChI InChI=1S/C18H19N5O3S/c19-7-5-15(11-1-2-11)23-10-14(17(20)24)18(22-23)21-13-3-4-16-12(9-13)6-8-27(16,25)26/h3-4,9-11,15H,1-2,5-6,8H2,(H2,20,24)(H,21,22)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257445
PNG
(US9493441, 4-29)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)F)C(CC#N)C1CC1
Show InChI InChI=1S/C17H17F2N5O3S/c18-17(19)28(26,27)12-5-3-11(4-6-12)22-16-13(15(21)25)9-24(23-16)14(7-8-20)10-1-2-10/h3-6,9-10,14,17H,1-2,7H2,(H2,21,25)(H,22,23)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257494
PNG
(US9493441, 18-1)
Show SMILES Cc1noc(n1)-c1ccc(Nc2nn(cc2C(N)=O)[C@H](CC#N)C2CC2)cc1
Show InChI InChI=1S/C19H19N7O2/c1-11-22-19(28-25-11)13-4-6-14(7-5-13)23-18-15(17(21)27)10-26(24-18)16(8-9-20)12-2-3-12/h4-7,10,12,16H,2-3,8H2,1H3,(H2,21,27)(H,23,24)/t16-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257447
PNG
(US9493441, 4-31)
Show SMILES NC(=O)c1cn(nc1Nc1ccc2C(=O)N(CC(F)(F)F)Cc2c1)C(CC#N)C1CC1
Show InChI InChI=1S/C20H19F3N6O2/c21-20(22,23)10-28-8-12-7-13(3-4-14(12)19(28)31)26-18-15(17(25)30)9-29(27-18)16(5-6-24)11-1-2-11/h3-4,7,9,11,16H,1-2,5,8,10H2,(H2,25,30)(H,26,27)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257459
PNG
(US9493441, 7)
Show SMILES NC(=O)c1cn(nc1Nc1ccc2C(=O)NCc2c1)C(CC#N)C1CC1
Show InChI InChI=1S/C18H18N6O2/c19-6-5-15(10-1-2-10)24-9-14(16(20)25)17(23-24)22-12-3-4-13-11(7-12)8-21-18(13)26/h3-4,7,9-10,15H,1-2,5,8H2,(H2,20,25)(H,21,26)(H,22,23)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257450
PNG
(US9493441, 4-34)
Show SMILES CC(C)(C)OC(=O)CN1Cc2cc(Nc3nn(cc3C(N)=O)C(CC#N)C3CC3)ccc2C1=O
Show InChI InChI=1S/C24H28N6O4/c1-24(2,3)34-20(31)13-29-11-15-10-16(6-7-17(15)23(29)33)27-22-18(21(26)32)12-30(28-22)19(8-9-25)14-4-5-14/h6-7,10,12,14,19H,4-5,8,11,13H2,1-3H3,(H2,26,32)(H,27,28)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257429
PNG
(BDBM257439 | US9493441, 4-13)
Show SMILES CNC(=O)c1ccc(Nc2nn(cc2C(N)=O)C(CC#N)C2CC2)cc1
Show InChI InChI=1S/C18H20N6O2/c1-21-18(26)12-4-6-13(7-5-12)22-17-14(16(20)25)10-24(23-17)15(8-9-19)11-2-3-11/h4-7,10-11,15H,2-3,8H2,1H3,(H2,20,25)(H,21,26)(H,22,23)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257418
PNG
(US9493441, 4-2)
Show SMILES CC(C)(C)OC(=O)N1Cc2cc(Nc3nn(cc3C(N)=O)C(CC#N)C3CC3)ccc2C1=O
Show InChI InChI=1S/C23H26N6O4/c1-23(2,3)33-22(32)28-11-14-10-15(6-7-16(14)21(28)31)26-20-17(19(25)30)12-29(27-20)18(8-9-24)13-4-5-13/h6-7,10,12-13,18H,4-5,8,11H2,1-3H3,(H2,25,30)(H,26,27)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257492
PNG
(US9493441, 17-4)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)[C@H](CC#N)C1CC1
Show InChI InChI=1S/C15H15FN6O/c16-13-7-10(4-6-19-13)20-15-11(14(18)23)8-22(21-15)12(3-5-17)9-1-2-9/h4,6-9,12H,1-3H2,(H2,18,23)(H,19,20,21)/t12-/m1/s1
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257451
PNG
(US9493441, 4-35)
Show SMILES NC(=O)c1cn(nc1Nc1ccc2c(C=CS2(=O)=O)c1)C(CC#N)C1CC1
Show InChI InChI=1S/C18H17N5O3S/c19-7-5-15(11-1-2-11)23-10-14(17(20)24)18(22-23)21-13-3-4-16-12(9-13)6-8-27(16,25)26/h3-4,6,8-11,15H,1-2,5H2,(H2,20,24)(H,21,22)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257435
PNG
(US9493441, 4-19)
Show SMILES NC(=O)c1cn(nc1Nc1ccc2C(=O)CCc2c1)C(CC#N)C1CC1
Show InChI InChI=1S/C19H19N5O2/c20-8-7-16(11-1-2-11)24-10-15(18(21)26)19(23-24)22-13-4-5-14-12(9-13)3-6-17(14)25/h4-5,9-11,16H,1-3,6-7H2,(H2,21,26)(H,22,23)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257429
PNG
(BDBM257439 | US9493441, 4-13)
Show SMILES CNC(=O)c1ccc(Nc2nn(cc2C(N)=O)C(CC#N)C2CC2)cc1
Show InChI InChI=1S/C18H20N6O2/c1-21-18(26)12-4-6-13(7-5-12)22-17-14(16(20)25)10-24(23-17)15(8-9-19)11-2-3-11/h4-7,10-11,15H,2-3,8H2,1H3,(H2,20,25)(H,21,26)(H,22,23)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257417
PNG
(US9493441, 4-1)
Show SMILES CS(=O)(=O)c1ccc(Nc2nn(cc2C(N)=O)C(CC#N)C2CC2)cc1
Show InChI InChI=1S/C17H19N5O3S/c1-26(24,25)13-6-4-12(5-7-13)20-17-14(16(19)23)10-22(21-17)15(8-9-18)11-2-3-11/h4-7,10-11,15H,2-3,8H2,1H3,(H2,19,23)(H,20,21)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK2


(Homo sapiens (Human))
BDBM257458
PNG
(US9493441, 6-4)
Show SMILES CN(C)S(=O)(=O)c1ccc(Nc2nn(cc2C(N)=O)C(CC#N)C2CC2)cc1
Show InChI InChI=1S/C18H22N6O3S/c1-23(2)28(26,27)14-7-5-13(6-8-14)21-18-15(17(20)25)11-24(22-18)16(9-10-19)12-3-4-12/h5-8,11-12,16H,3-4,9H2,1-2H3,(H2,20,25)(H,21,22)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257438
PNG
(US9493441, 4-22)
Show SMILES CN(C)C(=O)c1ccc(Nc2nn(cc2C(N)=O)C(CC#N)C2CC2)cc1
Show InChI InChI=1S/C19H22N6O2/c1-24(2)19(27)13-5-7-14(8-6-13)22-18-15(17(21)26)11-25(23-18)16(9-10-20)12-3-4-12/h5-8,11-12,16H,3-4,9H2,1-2H3,(H2,21,26)(H,22,23)
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n/an/a 3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257430
PNG
(US9493441, 4-14)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)C#N)C(CC#N)C1CC1
Show InChI InChI=1S/C17H16N6O/c18-8-7-15(12-3-4-12)23-10-14(16(20)24)17(22-23)21-13-5-1-11(9-19)2-6-13/h1-2,5-6,10,12,15H,3-4,7H2,(H2,20,24)(H,21,22)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257452
PNG
(US9493441, 4-36)
Show SMILES Cc1noc(n1)-c1ccc(Nc2nn(cc2C(N)=O)C(CC#N)C2CC2)cc1
Show InChI InChI=1S/C19H19N7O2/c1-11-22-19(28-25-11)13-4-6-14(7-5-13)23-18-15(17(21)27)10-26(24-18)16(8-9-20)12-2-3-12/h4-7,10,12,16H,2-3,8H2,1H3,(H2,21,27)(H,23,24)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257424
PNG
(US9493441, 4-8)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(CC#N)cc1)C(CC#N)C1CC1
Show InChI InChI=1S/C18H18N6O/c19-9-7-12-1-5-14(6-2-12)22-18-15(17(21)25)11-24(23-18)16(8-10-20)13-3-4-13/h1-2,5-6,11,13,16H,3-4,7-8H2,(H2,21,25)(H,22,23)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257453
PNG
(US9493441, 4-37)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)C(CC#N)C1CC1
Show InChI InChI=1S/C15H15FN6O/c16-13-7-10(4-6-19-13)20-15-11(14(18)23)8-22(21-15)12(3-5-17)9-1-2-9/h4,6-9,12H,1-3H2,(H2,18,23)(H,19,20,21)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257416
PNG
(US9493441, 3-3)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)C(C)(CC#N)n1cc(C(N)=O)c(Nc2ccccc2)n1
Show InChI InChI=1S/C24H32N6O3/c1-23(2,3)33-22(32)29-14-10-17(11-15-29)24(4,12-13-25)30-16-19(20(26)31)21(28-30)27-18-8-6-5-7-9-18/h5-9,16-17H,10-12,14-15H2,1-4H3,(H2,26,31)(H,27,28)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257483
PNG
(US9493441, 14-2)
Show SMILES CS(=O)(=O)c1ccc(Nc2nn(cc2C(N)=O)[C@@H](CC#N)C2CC2)cc1
Show InChI InChI=1S/C17H19N5O3S/c1-26(24,25)13-6-4-12(5-7-13)20-17-14(16(19)23)10-22(21-17)15(8-9-18)11-2-3-11/h4-7,10-11,15H,2-3,8H2,1H3,(H2,19,23)(H,20,21)/t15-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257425
PNG
(US9493441, 4-9)
Show SMILES NC(=O)c1cn(nc1Nc1cccc(CC#N)c1)C(CC#N)C1CC1
Show InChI InChI=1S/C18H18N6O/c19-8-6-12-2-1-3-14(10-12)22-18-15(17(21)25)11-24(23-18)16(7-9-20)13-4-5-13/h1-3,10-11,13,16H,4-7H2,(H2,21,25)(H,22,23)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257500
PNG
(US9493441, 19-2)
Show SMILES NC(=O)c1cn(nc1Nc1ccc2C(=O)NCc2c1)[C@@H](CC#N)C1CC1
Show InChI InChI=1S/C18H18N6O2/c19-6-5-15(10-1-2-10)24-9-14(16(20)25)17(23-24)22-12-3-4-13-11(7-12)8-21-18(13)26/h3-4,7,9-10,15H,1-2,5,8H2,(H2,20,25)(H,21,26)(H,22,23)/t15-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257391
PNG
(BDBM257486 | US9493441, 1-2)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)C(CC#N)n1cc(C(N)=O)c(Nc2ccccc2)n1
Show InChI InChI=1S/C23H30N6O3/c1-23(2,3)32-22(31)28-13-10-16(11-14-28)19(9-12-24)29-15-18(20(25)30)21(27-29)26-17-7-5-4-6-8-17/h4-8,15-16,19H,9-11,13-14H2,1-3H3,(H2,25,30)(H,26,27)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257462
PNG
(US9493441, 10)
Show SMILES CC(CC#N)n1cc(C(N)=O)c(Nc2ccc(cc2)S(C)(=O)=O)n1
Show InChI InChI=1S/C15H17N5O3S/c1-10(7-8-16)20-9-13(14(17)21)15(19-20)18-11-3-5-12(6-4-11)24(2,22)23/h3-6,9-10H,7H2,1-2H3,(H2,17,21)(H,18,19)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK2


(Homo sapiens (Human))
BDBM257447
PNG
(US9493441, 4-31)
Show SMILES NC(=O)c1cn(nc1Nc1ccc2C(=O)N(CC(F)(F)F)Cc2c1)C(CC#N)C1CC1
Show InChI InChI=1S/C20H19F3N6O2/c21-20(22,23)10-28-8-12-7-13(3-4-14(12)19(28)31)26-18-15(17(25)30)9-29(27-18)16(5-6-24)11-1-2-11/h3-4,7,9,11,16H,1-2,5,8,10H2,(H2,25,30)(H,26,27)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257428
PNG
(US9493441, 4-12)
Show SMILES COc1cc(Nc2nn(cc2C(N)=O)C(CC#N)C2CC2)ccn1
Show InChI InChI=1S/C16H18N6O2/c1-24-14-8-11(5-7-19-14)20-16-12(15(18)23)9-22(21-16)13(4-6-17)10-2-3-10/h5,7-10,13H,2-4H2,1H3,(H2,18,23)(H,19,20,21)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257469
PNG
(US9493441, 11-7)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)[C@@H](CC#N)C1CCN(CC1)C(=O)OCC(F)(F)F
Show InChI InChI=1S/C21H22F4N6O3/c22-14-1-3-15(4-2-14)28-19-16(18(27)32)11-31(29-19)17(5-8-26)13-6-9-30(10-7-13)20(33)34-12-21(23,24)25/h1-4,11,13,17H,5-7,9-10,12H2,(H2,27,32)(H,28,29)/t17-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257437
PNG
(US9493441, 4-21)
Show SMILES CC(=O)Nc1ccc(Nc2nn(cc2C(N)=O)C(CC#N)C2CC2)cc1
Show InChI InChI=1S/C18H20N6O2/c1-11(25)21-13-4-6-14(7-5-13)22-18-15(17(20)26)10-24(23-18)16(8-9-19)12-2-3-12/h4-7,10,12,16H,2-3,8H2,1H3,(H2,20,26)(H,21,25)(H,22,23)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK2


(Homo sapiens (Human))
BDBM257496
PNG
(US9493441, 14-1)
Show SMILES CS(=O)(=O)c1ccc(Nc2nn(cc2C(N)=O)[C@H](CC#N)C2CC2)cc1
Show InChI InChI=1S/C17H19N5O3S/c1-26(24,25)13-6-4-12(5-7-13)20-17-14(16(19)23)10-22(21-17)15(8-9-18)11-2-3-11/h4-7,10-11,15H,2-3,8H2,1H3,(H2,19,23)(H,20,21)/t15-/m1/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257427
PNG
(US9493441, 4-11)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)C(CC#N)C1CC1
Show InChI InChI=1S/C16H16FN5O/c17-11-3-5-12(6-4-11)20-16-13(15(19)23)9-22(21-16)14(7-8-18)10-1-2-10/h3-6,9-10,14H,1-2,7H2,(H2,19,23)(H,20,21)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257431
PNG
(US9493441, 4-15)
Show SMILES NC(=O)c1cn(nc1Nc1ccc2ccncc2c1)C(CC#N)C1CC1
Show InChI InChI=1S/C19H18N6O/c20-7-5-17(13-1-2-13)25-11-16(18(21)26)19(24-25)23-15-4-3-12-6-8-22-10-14(12)9-15/h3-4,6,8-11,13,17H,1-2,5H2,(H2,21,26)(H,23,24)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257394
PNG
(US9493441, 1-5)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)C(=O)N1CCS(=O)(=O)CC1)C(CC#N)C1CCCC1
Show InChI InChI=1S/C23H28N6O4S/c24-10-9-20(16-3-1-2-4-16)29-15-19(21(25)30)22(27-29)26-18-7-5-17(6-8-18)23(31)28-11-13-34(32,33)14-12-28/h5-8,15-16,20H,1-4,9,11-14H2,(H2,25,30)(H,26,27)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257491
PNG
(US9493441, 17-3)
Show SMILES NC(=O)c1cn(nc1Nc1ccccc1)[C@@H](CC#N)C1CC1
Show InChI InChI=1S/C16H17N5O/c17-9-8-14(11-6-7-11)21-10-13(15(18)22)16(20-21)19-12-4-2-1-3-5-12/h1-5,10-11,14H,6-8H2,(H2,18,22)(H,19,20)/t14-/m0/s1
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257390
PNG
(US9493441, 1-1)
Show SMILES NC(=O)c1cn(nc1Nc1ccccc1)C(CC#N)C1CC1
Show InChI InChI=1S/C16H17N5O/c17-9-8-14(11-6-7-11)21-10-13(15(18)22)16(20-21)19-12-4-2-1-3-5-12/h1-5,10-11,14H,6-8H2,(H2,18,22)(H,19,20)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK2


(Homo sapiens (Human))
BDBM257457
PNG
(US9493441, 6-3)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(N)(=O)=O)C(CC#N)C1CC1
Show InChI InChI=1S/C16H18N6O3S/c17-8-7-14(10-1-2-10)22-9-13(15(18)23)16(21-22)20-11-3-5-12(6-4-11)26(19,24)25/h3-6,9-10,14H,1-2,7H2,(H2,18,23)(H,20,21)(H2,19,24,25)
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Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257444
PNG
(US9493441, 4-28)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)(F)F)C(CC#N)C1CC1
Show InChI InChI=1S/C17H16F3N5O3S/c18-17(19,20)29(27,28)12-5-3-11(4-6-12)23-16-13(15(22)26)9-25(24-16)14(7-8-21)10-1-2-10/h3-6,9-10,14H,1-2,7H2,(H2,22,26)(H,23,24)
PDB

UniProtKB/SwissProt
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DrugBank
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PC cid
PC sid
UniChem
US Patent
n/an/a 11n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257426
PNG
(US9493441, 4-10)
Show SMILES NC(=O)c1cn(nc1Nc1cccc(CO)c1)C(CC#N)C1CC1
Show InChI InChI=1S/C17H19N5O2/c18-7-6-15(12-4-5-12)22-9-14(16(19)24)17(21-22)20-13-3-1-2-11(8-13)10-23/h1-3,8-9,12,15,23H,4-6,10H2,(H2,19,24)(H,20,21)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 12n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257419
PNG
(US9493441, 4-3)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)C(F)(F)F)C(CC#N)C1CC1
Show InChI InChI=1S/C17H16F3N5O/c18-17(19,20)11-3-5-12(6-4-11)23-16-13(15(22)26)9-25(24-16)14(7-8-21)10-1-2-10/h3-6,9-10,14H,1-2,7H2,(H2,22,26)(H,23,24)
PDB

UniProtKB/SwissProt
UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 12n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257410
PNG
(US9493441, 1-21)
Show SMILES CC(C)(CC#N)n1cc(C(N)=O)c(Nc2ccccc2)n1
Show InChI InChI=1S/C15H17N5O/c1-15(2,8-9-16)20-10-12(13(17)21)14(19-20)18-11-6-4-3-5-7-11/h3-7,10H,8H2,1-2H3,(H2,17,21)(H,18,19)
PDB

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UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 12n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK2


(Homo sapiens (Human))
BDBM257445
PNG
(US9493441, 4-29)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)S(=O)(=O)C(F)F)C(CC#N)C1CC1
Show InChI InChI=1S/C17H17F2N5O3S/c18-17(19)28(26,27)12-5-3-11(4-6-12)22-16-13(15(21)25)9-24(23-16)14(7-8-20)10-1-2-10/h3-6,9-10,14,17H,1-2,7H2,(H2,21,25)(H,22,23)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
US Patent
n/an/a 13n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK1


(Homo sapiens (Human))
BDBM257391
PNG
(BDBM257486 | US9493441, 1-2)
Show SMILES CC(C)(C)OC(=O)N1CCC(CC1)C(CC#N)n1cc(C(N)=O)c(Nc2ccccc2)n1
Show InChI InChI=1S/C23H30N6O3/c1-23(2,3)32-22(31)28-13-10-16(11-14-28)19(9-12-24)29-15-18(20(25)30)21(27-29)26-17-7-5-4-6-8-17/h4-8,15-16,19H,9-11,13-14H2,1-3H3,(H2,25,30)(H,26,27)
PDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 13n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
GST-JAK2


(Homo sapiens (Human))
BDBM257448
PNG
(US9493441, 4-32)
Show SMILES CS(=O)c1ccc(Nc2nn(cc2C(N)=O)C(CC#N)C2CC2)cc1
Show InChI InChI=1S/C17H19N5O2S/c1-25(24)13-6-4-12(5-7-13)20-17-14(16(19)23)10-22(21-17)15(8-9-18)11-2-3-11/h4-7,10-11,15H,2-3,8H2,1H3,(H2,19,23)(H,20,21)
PDB
MMDB

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UniProtKB/SwissProt
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PC cid
PC sid
UniChem
US Patent
n/an/a 13n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


Citation and Details
More data for this
Ligand-Target Pair
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* indicates data uncertainty>20%