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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 531.6
BDBM264203

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))
BDBM264203
PNG
((2R)-2-[(3R)-3,4- dimethylpiperazin-1- yl]-N-(3-{2...)
Show SMILES CCOc1nn(C)cc1Nc1ncc(C)c(n1)-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)[C@H](C)C3)cccc12
Show InChI InChI=1S/C28H37N9O2/c1-7-39-27-23(16-36(6)34-27)32-28-30-13-17(2)24(33-28)21-14-29-25-20(21)9-8-10-22(25)31-26(38)19(4)37-12-11-35(5)18(3)15-37/h8-10,13-14,16,18-19,29H,7,11-12,15H2,1-6H3,(H,31,38)(H,30,32,33)/t18-,19-/m1/s1
PDB

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PC cid
PC sid
UniChem
US Patent
n/an/a 113n/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))
BDBM264203
PNG
((2R)-2-[(3R)-3,4- dimethylpiperazin-1- yl]-N-(3-{2...)
Show SMILES CCOc1nn(C)cc1Nc1ncc(C)c(n1)-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)[C@H](C)C3)cccc12
Show InChI InChI=1S/C28H37N9O2/c1-7-39-27-23(16-36(6)34-27)32-28-30-13-17(2)24(33-28)21-14-29-25-20(21)9-8-10-22(25)31-26(38)19(4)37-12-11-35(5)18(3)15-37/h8-10,13-14,16,18-19,29H,7,11-12,15H2,1-6H3,(H,31,38)(H,30,32,33)/t18-,19-/m1/s1
PDB

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 113n/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))
BDBM264203
PNG
((2R)-2-[(3R)-3,4- dimethylpiperazin-1- yl]-N-(3-{2...)
Show SMILES CCOc1nn(C)cc1Nc1ncc(C)c(n1)-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)[C@H](C)C3)cccc12
Show InChI InChI=1S/C28H37N9O2/c1-7-39-27-23(16-36(6)34-27)32-28-30-13-17(2)24(33-28)21-14-29-25-20(21)9-8-10-22(25)31-26(38)19(4)37-12-11-35(5)18(3)15-37/h8-10,13-14,16,18-19,29H,7,11-12,15H2,1-6H3,(H,31,38)(H,30,32,33)/t18-,19-/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
JAK3 (aa811-1124)


(Homo sapiens (Human))
BDBM264203
PNG
((2R)-2-[(3R)-3,4- dimethylpiperazin-1- yl]-N-(3-{2...)
Show SMILES CCOc1nn(C)cc1Nc1ncc(C)c(n1)-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)[C@H](C)C3)cccc12
Show InChI InChI=1S/C28H37N9O2/c1-7-39-27-23(16-36(6)34-27)32-28-30-13-17(2)24(33-28)21-14-29-25-20(21)9-8-10-22(25)31-26(38)19(4)37-12-11-35(5)18(3)15-37/h8-10,13-14,16,18-19,29H,7,11-12,15H2,1-6H3,(H,31,38)(H,30,32,33)/t18-,19-/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
JAK2 (831-1132)


(Homo sapiens (human))
BDBM264203
PNG
((2R)-2-[(3R)-3,4- dimethylpiperazin-1- yl]-N-(3-{2...)
Show SMILES CCOc1nn(C)cc1Nc1ncc(C)c(n1)-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)[C@H](C)C3)cccc12
Show InChI InChI=1S/C28H37N9O2/c1-7-39-27-23(16-36(6)34-27)32-28-30-13-17(2)24(33-28)21-14-29-25-20(21)9-8-10-22(25)31-26(38)19(4)37-12-11-35(5)18(3)15-37/h8-10,13-14,16,18-19,29H,7,11-12,15H2,1-6H3,(H,31,38)(H,30,32,33)/t18-,19-/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
Tyrosine-protein kinase JAK3 (781-1124)


(Homo sapiens (human))
BDBM264203
PNG
((2R)-2-[(3R)-3,4- dimethylpiperazin-1- yl]-N-(3-{2...)
Show SMILES CCOc1nn(C)cc1Nc1ncc(C)c(n1)-c1c[nH]c2c(NC(=O)[C@@H](C)N3CCN(C)[C@H](C)C3)cccc12
Show InChI InChI=1S/C28H37N9O2/c1-7-39-27-23(16-36(6)34-27)32-28-30-13-17(2)24(33-28)21-14-29-25-20(21)9-8-10-22(25)31-26(38)19(4)37-12-11-35(5)18(3)15-37/h8-10,13-14,16,18-19,29H,7,11-12,15H2,1-6H3,(H,31,38)(H,30,32,33)/t18-,19-/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