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BDBM331092 US9725445, 15-37::US9725445, 15-38

SMILES: CC(C)C(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1C)n1ccnn1

InChI Key: InChIKey=DOGQIXWODOXNFJ-BGNYOVEWSA-N

Data: 4 IC50

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 331092   
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 JAK1


(Homo sapiens (Human))
BDBM331092
PNG
(US9725445, 15-37 | US9725445, 15-38)
Show SMILES CC(C)C(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1C)n1ccnn1
Show InChI InChI=1S/C26H30N8O/c1-16(2)24(33-13-12-29-32-33)20-9-8-19(14-17(20)3)30-25-23-22(10-11-28-26(23)35)34(31-25)21-7-5-4-6-18(21)15-27/h8-14,16,18,21,24H,4-7H2,1-3H3,(H,28,35)(H,30,31)/t18-,21+,24?/m1/s1
PDB

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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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM331092
PNG
(US9725445, 15-37 | US9725445, 15-38)
Show SMILES CC(C)C(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1C)n1ccnn1
Show InChI InChI=1S/C26H30N8O/c1-16(2)24(33-13-12-29-32-33)20-9-8-19(14-17(20)3)30-25-23-22(10-11-28-26(23)35)34(31-25)21-7-5-4-6-18(21)15-27/h8-14,16,18,21,24H,4-7H2,1-3H3,(H,28,35)(H,30,31)/t18-,21+,24?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 150n/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))
BDBM331092
PNG
(US9725445, 15-37 | US9725445, 15-38)
Show SMILES CC(C)C(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1C)n1ccnn1
Show InChI InChI=1S/C26H30N8O/c1-16(2)24(33-13-12-29-32-33)20-9-8-19(14-17(20)3)30-25-23-22(10-11-28-26(23)35)34(31-25)21-7-5-4-6-18(21)15-27/h8-14,16,18,21,24H,4-7H2,1-3H3,(H,28,35)(H,30,31)/t18-,21+,24?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 60n/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 JAK2


(Homo sapiens (Human))
BDBM331092
PNG
(US9725445, 15-37 | US9725445, 15-38)
Show SMILES CC(C)C(c1ccc(Nc2nn([C@H]3CCCC[C@@H]3C#N)c3cc[nH]c(=O)c23)cc1C)n1ccnn1
Show InChI InChI=1S/C26H30N8O/c1-16(2)24(33-13-12-29-32-33)20-9-8-19(14-17(20)3)30-25-23-22(10-11-28-26(23)35)34(31-25)21-7-5-4-6-18(21)15-27/h8-14,16,18,21,24H,4-7H2,1-3H3,(H,28,35)(H,30,31)/t18-,21+,24?/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 250n/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