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BDBM330945 US9725445, 3-126::US9725445, 3-127

SMILES: CC1N(C)S(=O)(=O)c2ccc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)cc12

InChI Key: InChIKey=DXSPJGVGWQOVBS-ROFXEPAZSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 330945   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM330945
PNG
(US9725445, 3-126 | US9725445, 3-127)
Show SMILES CC1N(C)S(=O)(=O)c2ccc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)cc12
Show InChI InChI=1S/C22H24N6O3S/c1-13-16-11-15(7-8-19(16)32(30,31)27(13)2)25-21-20-18(9-10-24-22(20)29)28(26-21)17-6-4-3-5-14(17)12-23/h7-11,13-14,17H,3-6H2,1-2H3,(H,24,29)(H,25,26)/t13?,14-,17+/m1/s1
PDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 77n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US9725445 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM330945
PNG
(US9725445, 3-126 | US9725445, 3-127)
Show SMILES CC1N(C)S(=O)(=O)c2ccc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)cc12
Show InChI InChI=1S/C22H24N6O3S/c1-13-16-11-15(7-8-19(16)32(30,31)27(13)2)25-21-20-18(9-10-24-22(20)29)28(26-21)17-6-4-3-5-14(17)12-23/h7-11,13-14,17H,3-6H2,1-2H3,(H,24,29)(H,25,26)/t13?,14-,17+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.60E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US9725445 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM330945
PNG
(US9725445, 3-126 | US9725445, 3-127)
Show SMILES CC1N(C)S(=O)(=O)c2ccc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)cc12
Show InChI InChI=1S/C22H24N6O3S/c1-13-16-11-15(7-8-19(16)32(30,31)27(13)2)25-21-20-18(9-10-24-22(20)29)28(26-21)17-6-4-3-5-14(17)12-23/h7-11,13-14,17H,3-6H2,1-2H3,(H,24,29)(H,25,26)/t13?,14-,17+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 330n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US9725445 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM330945
PNG
(US9725445, 3-126 | US9725445, 3-127)
Show SMILES CC1N(C)S(=O)(=O)c2ccc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)cc12
Show InChI InChI=1S/C22H24N6O3S/c1-13-16-11-15(7-8-19(16)32(30,31)27(13)2)25-21-20-18(9-10-24-22(20)29)28(26-21)17-6-4-3-5-14(17)12-23/h7-11,13-14,17H,3-6H2,1-2H3,(H,24,29)(H,25,26)/t13?,14-,17+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 2.50E+3n/an/an/an/an/an/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The ability of compounds to inhibit the activity of JAK1, JAK2, JAK3, and Tyk2 was measured using a recombinant purified GST-tagged catalytic domain ...


US Patent US9725445 (2017)

More data for this
Ligand-Target Pair