BindingDB logo
myBDB logout

BDBM330969 US9725445, 3-150

SMILES: CC(C)(C)OC(=O)CCN1Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O

InChI Key: InChIKey=MVVXISAYUJVGMV-XLIONFOSSA-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 = 330969   
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))
BDBM330969
PNG
(US9725445, 3-150)
Show SMILES CC(C)(C)OC(=O)CCN1Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
Show InChI InChI=1S/C27H32N6O5S/c1-27(2,3)38-23(34)11-13-32-16-18-14-19(8-9-22(18)39(32,36)37)30-25-24-21(10-12-29-26(24)35)33(31-25)20-7-5-4-6-17(20)15-28/h8-10,12,14,17,20H,4-7,11,13,16H2,1-3H3,(H,29,35)(H,30,31)/t17-,20+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 550n/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))
BDBM330969
PNG
(US9725445, 3-150)
Show SMILES CC(C)(C)OC(=O)CCN1Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
Show InChI InChI=1S/C27H32N6O5S/c1-27(2,3)38-23(34)11-13-32-16-18-14-19(8-9-22(18)39(32,36)37)30-25-24-21(10-12-29-26(24)35)33(31-25)20-7-5-4-6-17(20)15-28/h8-10,12,14,17,20H,4-7,11,13,16H2,1-3H3,(H,29,35)(H,30,31)/t17-,20+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 66n/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