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BDBM330996 US9725445, 3-177

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

InChI Key: InChIKey=ONMSXAQWDPZPNO-QFBILLFUSA-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 = 330996   
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))
BDBM330996
PNG
(US9725445, 3-177)
Show SMILES CC(C)(C)N1Cc2cc(Nc3nn([C@@H]4CCCCC[C@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
Show InChI InChI=1S/C25H30N6O3S/c1-25(2,3)30-15-17-13-18(9-10-21(17)35(30,33)34)28-23-22-20(11-12-27-24(22)32)31(29-23)19-8-6-4-5-7-16(19)14-26/h9-13,16,19H,4-8,15H2,1-3H3,(H,27,32)(H,28,29)/t16-,19+/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 310n/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))
BDBM330996
PNG
(US9725445, 3-177)
Show SMILES CC(C)(C)N1Cc2cc(Nc3nn([C@@H]4CCCCC[C@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
Show InChI InChI=1S/C25H30N6O3S/c1-25(2,3)30-15-17-13-18(9-10-21(17)35(30,33)34)28-23-22-20(11-12-27-24(22)32)31(29-23)19-8-6-4-5-7-16(19)14-26/h9-13,16,19H,4-8,15H2,1-3H3,(H,27,32)(H,28,29)/t16-,19+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 46n/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