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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Tyrosine-protein kinase JAK1' and Ligand = 'BDBM331078'   
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
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM331078
PNG
(US9725445, 15-23 | US9725445, 15-24)
Show SMILES CC(C)C(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)n1ccnn1
Show InChI InChI=1S/C25H28N8O/c1-16(2)23(32-14-13-28-31-32)17-7-9-19(10-8-17)29-24-22-21(11-12-27-25(22)34)33(30-24)20-6-4-3-5-18(20)15-26/h7-14,16,18,20,23H,3-6H2,1-2H3,(H,27,34)(H,29,30)/t18-,20+,23?/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 69n/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 ...


US Patent US9725445 (2017)

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


(Homo sapiens (Human))
BDBM331078
PNG
(US9725445, 15-23 | US9725445, 15-24)
Show SMILES CC(C)C(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1)n1ccnn1
Show InChI InChI=1S/C25H28N8O/c1-16(2)23(32-14-13-28-31-32)17-7-9-19(10-8-17)29-24-22-21(11-12-27-25(22)34)33(30-24)20-6-4-3-5-18(20)15-26/h7-14,16,18,20,23H,3-6H2,1-2H3,(H,27,34)(H,29,30)/t18-,20+,23?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 79n/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 ...


US Patent US9725445 (2017)

More data for this
Ligand-Target Pair