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BDBM331141 US9725445, 21-1

SMILES: CC1(C)Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O

InChI Key: InChIKey=NGWIHPYKCGBCNI-PBHICJAKSA-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 = 331141   
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))
BDBM331141
PNG
(US9725445, 21-1)
Show SMILES CC1(C)Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
Show InChI InChI=1S/C23H25N5O3S/c1-23(2)12-15-11-16(7-8-19(15)32(23,30)31)26-21-20-18(9-10-25-22(20)29)28(27-21)17-6-4-3-5-14(17)13-24/h7-11,14,17H,3-6,12H2,1-2H3,(H,25,29)(H,26,27)/t14-,17+/m1/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 280n/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))
BDBM331141
PNG
(US9725445, 21-1)
Show SMILES CC1(C)Cc2cc(Nc3nn([C@H]4CCCC[C@@H]4C#N)c4cc[nH]c(=O)c34)ccc2S1(=O)=O
Show InChI InChI=1S/C23H25N5O3S/c1-23(2)12-15-11-16(7-8-19(15)32(23,30)31)26-21-20-18(9-10-25-22(20)29)28(27-21)17-6-4-3-5-14(17)13-24/h7-11,14,17H,3-6,12H2,1-2H3,(H,25,29)(H,26,27)/t14-,17+/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