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BDBM331107 US9725445, 15-52

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

InChI Key: InChIKey=CLQIXXQBNKZNQN-HTAPYJJXSA-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 = 331107   
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))
BDBM331107
PNG
(US9725445, 15-52)
Show SMILES O=C1N(Cc2cc(Nc3nn([C@@H]4CCCCC[C@H]4C#N)c4cc[nH]c(=O)c34)ccc12)C1CCCC1
Show InChI InChI=1S/C27H30N6O2/c28-15-17-6-2-1-3-9-22(17)33-23-12-13-29-26(34)24(23)25(31-33)30-19-10-11-21-18(14-19)16-32(27(21)35)20-7-4-5-8-20/h10-14,17,20,22H,1-9,16H2,(H,29,34)(H,30,31)/t17-,22+/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 300n/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))
BDBM331107
PNG
(US9725445, 15-52)
Show SMILES O=C1N(Cc2cc(Nc3nn([C@@H]4CCCCC[C@H]4C#N)c4cc[nH]c(=O)c34)ccc12)C1CCCC1
Show InChI InChI=1S/C27H30N6O2/c28-15-17-6-2-1-3-9-22(17)33-23-12-13-29-26(34)24(23)25(31-33)30-19-10-11-21-18(14-19)16-32(27(21)35)20-7-4-5-8-20/h10-14,17,20,22H,1-9,16H2,(H,29,34)(H,30,31)/t17-,22+/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 53n/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