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BDBM330979 US9725445, 3-160

SMILES: COCC(C)(C)N1Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O

InChI Key: InChIKey=MXXUUALQWZGTHP-APWZRJJASA-N

Data: 2 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 330979   
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))
BDBM330979
PNG
(US9725445, 3-160)
Show SMILES COCC(C)(C)N1Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
Show InChI InChI=1S/C25H30N6O4S/c1-25(2,15-35-3)30-14-17-12-18(8-9-21(17)36(30,33)34)28-23-22-20(10-11-27-24(22)32)31(29-23)19-7-5-4-6-16(19)13-26/h8-12,16,19H,4-7,14-15H2,1-3H3,(H,27,32)(H,28,29)/t16-,19+/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 190n/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))
BDBM330979
PNG
(US9725445, 3-160)
Show SMILES COCC(C)(C)N1Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
Show InChI InChI=1S/C25H30N6O4S/c1-25(2,15-35-3)30-14-17-12-18(8-9-21(17)36(30,33)34)28-23-22-20(10-11-27-24(22)32)31(29-23)19-7-5-4-6-16(19)13-26/h8-12,16,19H,4-7,14-15H2,1-3H3,(H,27,32)(H,28,29)/t16-,19+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 49n/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