BindingDB logo
myBDB logout

BDBM330868 US9725445, 3-49

SMILES: CN1Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O

InChI Key: InChIKey=BCYAAUIZGNKJEN-CJNGLKHVSA-N

Data: 2 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 2 hits for monomerid = 330868   
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 JAK2


(Homo sapiens (Human))
BDBM330868
PNG
(US9725445, 3-49)
Show SMILES CN1Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
Show InChI InChI=1S/C21H22N6O3S/c1-26-12-14-10-15(6-7-18(14)31(26,29)30)24-20-19-17(8-9-23-21(19)28)27(25-20)16-5-3-2-4-13(16)11-22/h6-10,13,16H,2-5,12H2,1H3,(H,23,28)(H,24,25)/t13-,16+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 290n/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))
BDBM330868
PNG
(US9725445, 3-49)
Show SMILES CN1Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
Show InChI InChI=1S/C21H22N6O3S/c1-26-12-14-10-15(6-7-18(14)31(26,29)30)24-20-19-17(8-9-23-21(19)28)27(25-20)16-5-3-2-4-13(16)11-22/h6-10,13,16H,2-5,12H2,1H3,(H,23,28)(H,24,25)/t13-,16+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 26n/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