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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 547.6
BDBM264196

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))
BDBM264196
PNG
((2R)-2-[4-(2- methoxyethyl)piperazin- 1-yl]-N-(3-{...)
Show SMILES COCCN1CCN(CC1)[C@H](C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C
Show InChI InChI=1S/C28H37N9O3/c1-18-15-30-28(32-23-17-35(3)34-27(23)40-5)33-24(18)21-16-29-25-20(21)7-6-8-22(25)31-26(38)19(2)37-11-9-36(10-12-37)13-14-39-4/h6-8,15-17,19,29H,9-14H2,1-5H3,(H,31,38)(H,30,32,33)/t19-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 107n/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))
BDBM264196
PNG
((2R)-2-[4-(2- methoxyethyl)piperazin- 1-yl]-N-(3-{...)
Show SMILES COCCN1CCN(CC1)[C@H](C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C
Show InChI InChI=1S/C28H37N9O3/c1-18-15-30-28(32-23-17-35(3)34-27(23)40-5)33-24(18)21-16-29-25-20(21)7-6-8-22(25)31-26(38)19(2)37-11-9-36(10-12-37)13-14-39-4/h6-8,15-17,19,29H,9-14H2,1-5H3,(H,31,38)(H,30,32,33)/t19-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 107n/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))
BDBM264196
PNG
((2R)-2-[4-(2- methoxyethyl)piperazin- 1-yl]-N-(3-{...)
Show SMILES COCCN1CCN(CC1)[C@H](C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C
Show InChI InChI=1S/C28H37N9O3/c1-18-15-30-28(32-23-17-35(3)34-27(23)40-5)33-24(18)21-16-29-25-20(21)7-6-8-22(25)31-26(38)19(2)37-11-9-36(10-12-37)13-14-39-4/h6-8,15-17,19,29H,9-14H2,1-5H3,(H,31,38)(H,30,32,33)/t19-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.81E+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))
BDBM264196
PNG
((2R)-2-[4-(2- methoxyethyl)piperazin- 1-yl]-N-(3-{...)
Show SMILES COCCN1CCN(CC1)[C@H](C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C
Show InChI InChI=1S/C28H37N9O3/c1-18-15-30-28(32-23-17-35(3)34-27(23)40-5)33-24(18)21-16-29-25-20(21)7-6-8-22(25)31-26(38)19(2)37-11-9-36(10-12-37)13-14-39-4/h6-8,15-17,19,29H,9-14H2,1-5H3,(H,31,38)(H,30,32,33)/t19-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 1.81E+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))
BDBM264196
PNG
((2R)-2-[4-(2- methoxyethyl)piperazin- 1-yl]-N-(3-{...)
Show SMILES COCCN1CCN(CC1)[C@H](C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C
Show InChI InChI=1S/C28H37N9O3/c1-18-15-30-28(32-23-17-35(3)34-27(23)40-5)33-24(18)21-16-29-25-20(21)7-6-8-22(25)31-26(38)19(2)37-11-9-36(10-12-37)13-14-39-4/h6-8,15-17,19,29H,9-14H2,1-5H3,(H,31,38)(H,30,32,33)/t19-/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))
BDBM264196
PNG
((2R)-2-[4-(2- methoxyethyl)piperazin- 1-yl]-N-(3-{...)
Show SMILES COCCN1CCN(CC1)[C@H](C)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C
Show InChI InChI=1S/C28H37N9O3/c1-18-15-30-28(32-23-17-35(3)34-27(23)40-5)33-24(18)21-16-29-25-20(21)7-6-8-22(25)31-26(38)19(2)37-11-9-36(10-12-37)13-14-39-4/h6-8,15-17,19,29H,9-14H2,1-5H3,(H,31,38)(H,30,32,33)/t19-/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