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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 = 'BDBM159779'   
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))
BDBM159779
PNG
(US9035074, 30)
Show SMILES CCCCS(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:10.12,8.7,(5.98,3.24,;4.65,4.01,;3.32,3.24,;1.98,4.01,;.65,3.24,;-.12,1.91,;1.74,2.15,;-.69,4.01,;-1.78,2.92,;-3.32,2.92,;-3.32,1.38,;-1.78,1.38,;-4.65,.61,;-5.98,1.38,;-4.65,-.93,;-5.98,-1.7,;-5.98,-3.24,;-4.65,-4.01,;-3.32,-3.24,;-1.85,-3.72,;-.95,-2.47,;-1.85,-1.22,;-3.32,-1.7,)|
Show InChI InChI=1/C16H24N4O2S/c1-3-4-7-23(21,22)10-12-8-13(9-12)20(2)16-14-5-6-17-15(14)18-11-19-16/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,17,18,19)/t12-,13+
PDB

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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 9n/an/an/an/an/an/a



Pfizer Inc.

Curated by ChEMBL




J Med Chem 61: 1130-1152 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01598
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM159779
PNG
(US9035074, 30)
Show SMILES CCCCS(=O)(=O)C[C@H]1C[C@H](C1)N(C)c1ncnc2[nH]ccc12 |r,wD:10.12,8.7,(5.98,3.24,;4.65,4.01,;3.32,3.24,;1.98,4.01,;.65,3.24,;-.12,1.91,;1.74,2.15,;-.69,4.01,;-1.78,2.92,;-3.32,2.92,;-3.32,1.38,;-1.78,1.38,;-4.65,.61,;-5.98,1.38,;-4.65,-.93,;-5.98,-1.7,;-5.98,-3.24,;-4.65,-4.01,;-3.32,-3.24,;-1.85,-3.72,;-.95,-2.47,;-1.85,-1.22,;-3.32,-1.7,)|
Show InChI InChI=1/C16H24N4O2S/c1-3-4-7-23(21,22)10-12-8-13(9-12)20(2)16-14-5-6-17-15(14)18-11-19-16/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,17,18,19)/t12-,13+
PDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 9n/an/an/an/a7.425



Pfizer Inc.

US Patent


Assay Description
Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovi...


US Patent US9035074 (2015)


BindingDB Entry DOI: 10.7270/Q26H4G56
More data for this
Ligand-Target Pair