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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 = 'BDBM431896'   
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))
BDBM431896
PNG
(US10550118, Example 8-3 | US11453668, Example 8-3)
Show SMILES CCCN1Cc2[nH]c(nc2CC1C(=O)N1CC(C1)NC)-c1n[nH]c2cc(ccc12)-c1cc(F)c(O)cc1CC
Show InChI InChI=1S/C29H32FN7O2/c1-4-8-36-15-24-23(12-25(36)29(39)37-13-18(14-37)31-3)32-28(33-24)27-19-7-6-17(9-22(19)34-35-27)20-11-21(30)26(38)10-16(20)5-2/h6-7,9-11,18,25,31,38H,4-5,8,12-15H2,1-3H3/b28-27-
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PC cid
PC sid
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US Patent
0.0600n/an/an/an/an/an/an/an/a


TBA

Assay Description
Assay 1: A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7...


Citation and Details

BindingDB Entry DOI: 10.7270/Q2BG2S7Z
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM431896
PNG
(US10550118, Example 8-3 | US11453668, Example 8-3)
Show SMILES CCCN1Cc2[nH]c(nc2CC1C(=O)N1CC(C1)NC)-c1n[nH]c2cc(ccc12)-c1cc(F)c(O)cc1CC
Show InChI InChI=1S/C29H32FN7O2/c1-4-8-36-15-24-23(12-25(36)29(39)37-13-18(14-37)31-3)32-28(33-24)27-19-7-6-17(9-22(19)34-35-27)20-11-21(30)26(38)10-16(20)5-2/h6-7,9-11,18,25,31,38H,4-5,8,12-15H2,1-3H3/b28-27-
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.0600n/an/an/an/an/an/an/an/a



Theravance Biopharma R&D IP, LLC

US Patent


Assay Description
A panel of four LanthaScreen JAK biochemical assays (JAK1, 2, 3 and Tyk2) were carried in a common kinase reaction buffer (50 mM HEPES, pH 7.5, 0.01%...


US Patent US10550118 (2020)


BindingDB Entry DOI: 10.7270/Q25D8V88
More data for this
Ligand-Target Pair