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BDBM330973 US9725445, 3-154

SMILES: O=C1N(Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc12)C1CCCC1

InChI Key: InChIKey=CVLDIBUYNTTXTB-IERDGZPVSA-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 = 330973   
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))
BDBM330973
PNG
(US9725445, 3-154)
Show SMILES O=C1N(Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc12)C1CCCC1
Show InChI InChI=1S/C26H28N6O2/c27-14-16-5-1-4-8-21(16)32-22-11-12-28-25(33)23(22)24(30-32)29-18-9-10-20-17(13-18)15-31(26(20)34)19-6-2-3-7-19/h9-13,16,19,21H,1-8,15H2,(H,28,33)(H,29,30)/t16-,21+/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 450n/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))
BDBM330973
PNG
(US9725445, 3-154)
Show SMILES O=C1N(Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc12)C1CCCC1
Show InChI InChI=1S/C26H28N6O2/c27-14-16-5-1-4-8-21(16)32-22-11-12-28-25(33)23(22)24(30-32)29-18-9-10-20-17(13-18)15-31(26(20)34)19-6-2-3-7-19/h9-13,16,19,21H,1-8,15H2,(H,28,33)(H,29,30)/t16-,21+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 56n/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