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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 487.5
BDBM264222

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))
BDBM264222
PNG
((2S)-N-(3-{2- [(1,3-dimethyl-1H- pyrazol-4-yl)amin...)
Show SMILES C[C@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2C)ncc1C
Show InChI InChI=1S/C26H33N9O/c1-16-13-28-26(30-22-15-34(5)32-17(22)2)31-23(16)20-14-27-24-19(20)7-6-8-21(24)29-25(36)18(3)35-11-9-33(4)10-12-35/h6-8,13-15,18,27H,9-12H2,1-5H3,(H,29,36)(H,28,30,31)/t18-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 106n/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))
BDBM264222
PNG
((2S)-N-(3-{2- [(1,3-dimethyl-1H- pyrazol-4-yl)amin...)
Show SMILES C[C@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2C)ncc1C
Show InChI InChI=1S/C26H33N9O/c1-16-13-28-26(30-22-15-34(5)32-17(22)2)31-23(16)20-14-27-24-19(20)7-6-8-21(24)29-25(36)18(3)35-11-9-33(4)10-12-35/h6-8,13-15,18,27H,9-12H2,1-5H3,(H,29,36)(H,28,30,31)/t18-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 106n/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))
BDBM264222
PNG
((2S)-N-(3-{2- [(1,3-dimethyl-1H- pyrazol-4-yl)amin...)
Show SMILES C[C@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2C)ncc1C
Show InChI InChI=1S/C26H33N9O/c1-16-13-28-26(30-22-15-34(5)32-17(22)2)31-23(16)20-14-27-24-19(20)7-6-8-21(24)29-25(36)18(3)35-11-9-33(4)10-12-35/h6-8,13-15,18,27H,9-12H2,1-5H3,(H,29,36)(H,28,30,31)/t18-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.11E+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))
BDBM264222
PNG
((2S)-N-(3-{2- [(1,3-dimethyl-1H- pyrazol-4-yl)amin...)
Show SMILES C[C@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2C)ncc1C
Show InChI InChI=1S/C26H33N9O/c1-16-13-28-26(30-22-15-34(5)32-17(22)2)31-23(16)20-14-27-24-19(20)7-6-8-21(24)29-25(36)18(3)35-11-9-33(4)10-12-35/h6-8,13-15,18,27H,9-12H2,1-5H3,(H,29,36)(H,28,30,31)/t18-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 2.11E+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))
BDBM264222
PNG
((2S)-N-(3-{2- [(1,3-dimethyl-1H- pyrazol-4-yl)amin...)
Show SMILES C[C@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2C)ncc1C
Show InChI InChI=1S/C26H33N9O/c1-16-13-28-26(30-22-15-34(5)32-17(22)2)31-23(16)20-14-27-24-19(20)7-6-8-21(24)29-25(36)18(3)35-11-9-33(4)10-12-35/h6-8,13-15,18,27H,9-12H2,1-5H3,(H,29,36)(H,28,30,31)/t18-/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
Tyrosine-protein kinase JAK3 (781-1124)


(Homo sapiens (human))
BDBM264222
PNG
((2S)-N-(3-{2- [(1,3-dimethyl-1H- pyrazol-4-yl)amin...)
Show SMILES C[C@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2C)ncc1C
Show InChI InChI=1S/C26H33N9O/c1-16-13-28-26(30-22-15-34(5)32-17(22)2)31-23(16)20-14-27-24-19(20)7-6-8-21(24)29-25(36)18(3)35-11-9-33(4)10-12-35/h6-8,13-15,18,27H,9-12H2,1-5H3,(H,29,36)(H,28,30,31)/t18-/m0/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