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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 547.6
BDBM313402

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 3 hits in this display   
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
JAK1 (aa866-1154)


(Homo sapiens (Human))
BDBM313402
PNG
((2S)-N-(3-{2-[(3-ethoxy-1-methyl-1H- pyrazol-4-yl)...)
Show SMILES CCOc1nn(C)cc1Nc1ncc(C)c(n1)-c1c[nH]c2c(NC(=O)[C@H](COC)N3CCN(C)CC3)cccc12
Show InChI InChI=1S/C28H37N9O3/c1-6-40-27-22(16-36(4)34-27)32-28-30-14-18(2)24(33-28)20-15-29-25-19(20)8-7-9-21(25)31-26(38)23(17-39-5)37-12-10-35(3)11-13-37/h7-9,14-16,23,29H,6,10-13,17H2,1-5H3,(H,31,38)(H,30,32,33)/t23-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.53E+3n/an/an/an/an/an/a



Dizal (Jiangsu) Pharmaceutical Co., Ltd.

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 US10167276 (2019)

More data for this
Ligand-Target Pair
JAK3 (aa811-1124)


(Homo sapiens (Human))
BDBM313402
PNG
((2S)-N-(3-{2-[(3-ethoxy-1-methyl-1H- pyrazol-4-yl)...)
Show SMILES CCOc1nn(C)cc1Nc1ncc(C)c(n1)-c1c[nH]c2c(NC(=O)[C@H](COC)N3CCN(C)CC3)cccc12
Show InChI InChI=1S/C28H37N9O3/c1-6-40-27-22(16-36(4)34-27)32-28-30-14-18(2)24(33-28)20-15-29-25-19(20)8-7-9-21(25)31-26(38)23(17-39-5)37-12-10-35(3)11-13-37/h7-9,14-16,23,29H,6,10-13,17H2,1-5H3,(H,31,38)(H,30,32,33)/t23-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>3.00E+4n/an/an/an/an/an/a



Dizal (Jiangsu) Pharmaceutical Co., Ltd.

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 US10167276 (2019)

More data for this
Ligand-Target Pair
JAK2 (aa808-1132)


(Homo sapiens (Human))
BDBM313402
PNG
((2S)-N-(3-{2-[(3-ethoxy-1-methyl-1H- pyrazol-4-yl)...)
Show SMILES CCOc1nn(C)cc1Nc1ncc(C)c(n1)-c1c[nH]c2c(NC(=O)[C@H](COC)N3CCN(C)CC3)cccc12
Show InChI InChI=1S/C28H37N9O3/c1-6-40-27-22(16-36(4)34-27)32-28-30-14-18(2)24(33-28)20-15-29-25-19(20)8-7-9-21(25)31-26(38)23(17-39-5)37-12-10-35(3)11-13-37/h7-9,14-16,23,29H,6,10-13,17H2,1-5H3,(H,31,38)(H,30,32,33)/t23-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>3.00E+4n/an/an/an/an/an/a



Dizal (Jiangsu) Pharmaceutical Co., Ltd.

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 US10167276 (2019)

More data for this
Ligand-Target Pair