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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 551.6
BDBM264179

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

Found 6 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 (866-1154)


(Homo sapiens (human))
BDBM264179
PNG
((2R)-N-(3-{5-fluoro-2- [(3-methoxy-1-methyl- 1H-py...)
Show SMILES COCCN1CCN(CC1)[C@H](C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1F
Show InChI InChI=1S/C27H34FN9O3/c1-17(37-10-8-36(9-11-37)12-13-39-3)25(38)31-21-7-5-6-18-19(14-29-24(18)21)23-20(28)15-30-27(33-23)32-22-16-35(2)34-26(22)40-4/h5-7,14-17,29H,8-13H2,1-4H3,(H,31,38)(H,30,32,33)/t17-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 191n/an/an/an/a7.3n/a



ASTRAZENECA AB

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 US9714236 (2017)

More data for this
Ligand-Target Pair
JAK1 (aa866-1154)


(Homo sapiens (Human))
BDBM264179
PNG
((2R)-N-(3-{5-fluoro-2- [(3-methoxy-1-methyl- 1H-py...)
Show SMILES COCCN1CCN(CC1)[C@H](C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1F
Show InChI InChI=1S/C27H34FN9O3/c1-17(37-10-8-36(9-11-37)12-13-39-3)25(38)31-21-7-5-6-18-19(14-29-24(18)21)23-20(28)15-30-27(33-23)32-22-16-35(2)34-26(22)40-4/h5-7,14-17,29H,8-13H2,1-4H3,(H,31,38)(H,30,32,33)/t17-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 191n/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))
BDBM264179
PNG
((2R)-N-(3-{5-fluoro-2- [(3-methoxy-1-methyl- 1H-py...)
Show SMILES COCCN1CCN(CC1)[C@H](C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1F
Show InChI InChI=1S/C27H34FN9O3/c1-17(37-10-8-36(9-11-37)12-13-39-3)25(38)31-21-7-5-6-18-19(14-29-24(18)21)23-20(28)15-30-27(33-23)32-22-16-35(2)34-26(22)40-4/h5-7,14-17,29H,8-13H2,1-4H3,(H,31,38)(H,30,32,33)/t17-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.68E+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 (831-1132)


(Homo sapiens (human))
BDBM264179
PNG
((2R)-N-(3-{5-fluoro-2- [(3-methoxy-1-methyl- 1H-py...)
Show SMILES COCCN1CCN(CC1)[C@H](C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1F
Show InChI InChI=1S/C27H34FN9O3/c1-17(37-10-8-36(9-11-37)12-13-39-3)25(38)31-21-7-5-6-18-19(14-29-24(18)21)23-20(28)15-30-27(33-23)32-22-16-35(2)34-26(22)40-4/h5-7,14-17,29H,8-13H2,1-4H3,(H,31,38)(H,30,32,33)/t17-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.68E+4n/an/an/an/a7.3n/a



ASTRAZENECA AB

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 US9714236 (2017)

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


(Homo sapiens (Human))
BDBM264179
PNG
((2R)-N-(3-{5-fluoro-2- [(3-methoxy-1-methyl- 1H-py...)
Show SMILES COCCN1CCN(CC1)[C@H](C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1F
Show InChI InChI=1S/C27H34FN9O3/c1-17(37-10-8-36(9-11-37)12-13-39-3)25(38)31-21-7-5-6-18-19(14-29-24(18)21)23-20(28)15-30-27(33-23)32-22-16-35(2)34-26(22)40-4/h5-7,14-17,29H,8-13H2,1-4H3,(H,31,38)(H,30,32,33)/t17-/m1/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
Tyrosine-protein kinase JAK3 (781-1124)


(Homo sapiens (human))
BDBM264179
PNG
((2R)-N-(3-{5-fluoro-2- [(3-methoxy-1-methyl- 1H-py...)
Show SMILES COCCN1CCN(CC1)[C@H](C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1F
Show InChI InChI=1S/C27H34FN9O3/c1-17(37-10-8-36(9-11-37)12-13-39-3)25(38)31-21-7-5-6-18-19(14-29-24(18)21)23-20(28)15-30-27(33-23)32-22-16-35(2)34-26(22)40-4/h5-7,14-17,29H,8-13H2,1-4H3,(H,31,38)(H,30,32,33)/t17-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a>3.00E+4n/an/an/an/a7.3n/a



ASTRAZENECA AB

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 US9714236 (2017)

More data for this
Ligand-Target Pair