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BDBM331132 US9725445, 16-2

SMILES: OC(=O)[C@@H]1CC[C@@H](CC1)N1Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O

InChI Key: InChIKey=AVVDDRXOGVJFNV-JYWFKMLOSA-N

Data: 2 IC50

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 331132   
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))
BDBM331132
PNG
(US9725445, 16-2)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)N1Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
Show InChI InChI=1S/C27H30N6O5S/c28-14-17-3-1-2-4-21(17)33-22-11-12-29-26(34)24(22)25(31-33)30-19-7-10-23-18(13-19)15-32(39(23,37)38)20-8-5-16(6-9-20)27(35)36/h7,10-13,16-17,20-21H,1-6,8-9,15H2,(H,29,34)(H,30,31)(H,35,36)/t16-,17-,20+,21+/m1/s1
PDB

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UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 470n/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))
BDBM331132
PNG
(US9725445, 16-2)
Show SMILES OC(=O)[C@@H]1CC[C@@H](CC1)N1Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
Show InChI InChI=1S/C27H30N6O5S/c28-14-17-3-1-2-4-21(17)33-22-11-12-29-26(34)24(22)25(31-33)30-19-7-10-23-18(13-19)15-32(39(23,37)38)20-8-5-16(6-9-20)27(35)36/h7,10-13,16-17,20-21H,1-6,8-9,15H2,(H,29,34)(H,30,31)(H,35,36)/t16-,17-,20+,21+/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 69n/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