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BDBM330882 US9725445, 3-63

SMILES: O=c1[nH]ccc2n(nc(Nc3ccc4c(CN(CC5CC5)S4(=O)=O)c3)c12)[C@H]1CCCC[C@@H]1C#N

InChI Key: InChIKey=VCAQQFWBABEEPQ-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 = 330882   
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))
BDBM330882
PNG
(US9725445, 3-63)
Show SMILES O=c1[nH]ccc2n(nc(Nc3ccc4c(CN(CC5CC5)S4(=O)=O)c3)c12)[C@H]1CCCC[C@@H]1C#N
Show InChI InChI=1S/C24H26N6O3S/c25-12-16-3-1-2-4-19(16)30-20-9-10-26-24(31)22(20)23(28-30)27-18-7-8-21-17(11-18)14-29(34(21,32)33)13-15-5-6-15/h7-11,15-16,19H,1-6,13-14H2,(H,26,31)(H,27,28)/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 540n/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))
BDBM330882
PNG
(US9725445, 3-63)
Show SMILES O=c1[nH]ccc2n(nc(Nc3ccc4c(CN(CC5CC5)S4(=O)=O)c3)c12)[C@H]1CCCC[C@@H]1C#N
Show InChI InChI=1S/C24H26N6O3S/c25-12-16-3-1-2-4-19(16)30-20-9-10-26-24(31)22(20)23(28-30)27-18-7-8-21-17(11-18)14-29(34(21,32)33)13-15-5-6-15/h7-11,15-16,19H,1-6,13-14H2,(H,26,31)(H,27,28)/t16-,19+/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