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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 517.6
BDBM264223

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))
BDBM264223
PNG
((2S)-N-(3-{2-[(3- Methoxy-1-methyl- 1H-pyrazol-4-y...)
Show SMILES CC[C@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C
Show InChI InChI=1S/C27H35N9O2/c1-6-22(36-12-10-34(3)11-13-36)25(37)30-20-9-7-8-18-19(15-28-24(18)20)23-17(2)14-29-27(32-23)31-21-16-35(4)33-26(21)38-5/h7-9,14-16,22,28H,6,10-13H2,1-5H3,(H,30,37)(H,29,31,32)/t22-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 79n/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))
BDBM264223
PNG
((2S)-N-(3-{2-[(3- Methoxy-1-methyl- 1H-pyrazol-4-y...)
Show SMILES CC[C@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C
Show InChI InChI=1S/C27H35N9O2/c1-6-22(36-12-10-34(3)11-13-36)25(37)30-20-9-7-8-18-19(15-28-24(18)20)23-17(2)14-29-27(32-23)31-21-16-35(4)33-26(21)38-5/h7-9,14-16,22,28H,6,10-13H2,1-5H3,(H,30,37)(H,29,31,32)/t22-/m0/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 79n/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))
BDBM264223
PNG
((2S)-N-(3-{2-[(3- Methoxy-1-methyl- 1H-pyrazol-4-y...)
Show SMILES CC[C@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C
Show InChI InChI=1S/C27H35N9O2/c1-6-22(36-12-10-34(3)11-13-36)25(37)30-20-9-7-8-18-19(15-28-24(18)20)23-17(2)14-29-27(32-23)31-21-16-35(4)33-26(21)38-5/h7-9,14-16,22,28H,6,10-13H2,1-5H3,(H,30,37)(H,29,31,32)/t22-/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))
BDBM264223
PNG
((2S)-N-(3-{2-[(3- Methoxy-1-methyl- 1H-pyrazol-4-y...)
Show SMILES CC[C@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C
Show InChI InChI=1S/C27H35N9O2/c1-6-22(36-12-10-34(3)11-13-36)25(37)30-20-9-7-8-18-19(15-28-24(18)20)23-17(2)14-29-27(32-23)31-21-16-35(4)33-26(21)38-5/h7-9,14-16,22,28H,6,10-13H2,1-5H3,(H,30,37)(H,29,31,32)/t22-/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))
BDBM264223
PNG
((2S)-N-(3-{2-[(3- Methoxy-1-methyl- 1H-pyrazol-4-y...)
Show SMILES CC[C@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C
Show InChI InChI=1S/C27H35N9O2/c1-6-22(36-12-10-34(3)11-13-36)25(37)30-20-9-7-8-18-19(15-28-24(18)20)23-17(2)14-29-27(32-23)31-21-16-35(4)33-26(21)38-5/h7-9,14-16,22,28H,6,10-13H2,1-5H3,(H,30,37)(H,29,31,32)/t22-/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))
BDBM264223
PNG
((2S)-N-(3-{2-[(3- Methoxy-1-methyl- 1H-pyrazol-4-y...)
Show SMILES CC[C@H](N1CCN(C)CC1)C(=O)Nc1cccc2c(c[nH]c12)-c1nc(Nc2cn(C)nc2OC)ncc1C
Show InChI InChI=1S/C27H35N9O2/c1-6-22(36-12-10-34(3)11-13-36)25(37)30-20-9-7-8-18-19(15-28-24(18)20)23-17(2)14-29-27(32-23)31-21-16-35(4)33-26(21)38-5/h7-9,14-16,22,28H,6,10-13H2,1-5H3,(H,30,37)(H,29,31,32)/t22-/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