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BDBM113163 US8633206, 81

SMILES: CNS(=O)(=O)[C@H]1CCN(C1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12

InChI Key: InChIKey=QGEGFSHBJFXACC-JYJNAYRXSA-N

Data: 3 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 3 hits for monomerid = 113163   
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 JAK3


(Homo sapiens (Human))
BDBM113163
PNG
(US8633206, 81)
Show SMILES CNS(=O)(=O)[C@H]1CCN(C1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |r,wU:14.14,5.4,wD:17.21,(-9.06,3.9,;-7.57,4.3,;-6.48,3.21,;-6.88,1.73,;-7.97,2.81,;-5,3.61,;-4.09,4.86,;-2.63,4.38,;-2.64,2.84,;-4.09,2.37,;-1.31,2.07,;-1.31,.53,;.02,1.3,;.02,2.84,;1.36,2.07,;2.69,2.84,;4.02,2.07,;4.02,.53,;2.69,-.24,;1.36,.53,;5.36,-.24,;6.69,.53,;5.36,-1.78,;4.02,-2.55,;4.02,-4.09,;5.36,-4.86,;6.69,-4.09,;8.16,-4.56,;9.06,-3.32,;8.16,-2.07,;6.69,-2.55,)|
Show InChI InChI=1S/C19H30N6O4S2/c1-20-31(28,29)16-8-10-25(11-16)30(26,27)12-14-3-5-15(6-4-14)24(2)19-17-7-9-21-18(17)22-13-23-19/h7,9,13-16,20H,3-6,8,10-12H2,1-2H3,(H,21,22,23)/t14-,15-,16-/m0/s1
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PC cid
PC sid
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US Patent
n/an/a 90.6n/an/an/an/a7.4n/a



Pfizer Inc.

US Patent


Assay Description
A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...


US Patent US8633206 (2014)


BindingDB Entry DOI: 10.7270/Q2ZS2V44
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM113163
PNG
(US8633206, 81)
Show SMILES CNS(=O)(=O)[C@H]1CCN(C1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |r,wU:14.14,5.4,wD:17.21,(-9.06,3.9,;-7.57,4.3,;-6.48,3.21,;-6.88,1.73,;-7.97,2.81,;-5,3.61,;-4.09,4.86,;-2.63,4.38,;-2.64,2.84,;-4.09,2.37,;-1.31,2.07,;-1.31,.53,;.02,1.3,;.02,2.84,;1.36,2.07,;2.69,2.84,;4.02,2.07,;4.02,.53,;2.69,-.24,;1.36,.53,;5.36,-.24,;6.69,.53,;5.36,-1.78,;4.02,-2.55,;4.02,-4.09,;5.36,-4.86,;6.69,-4.09,;8.16,-4.56,;9.06,-3.32,;8.16,-2.07,;6.69,-2.55,)|
Show InChI InChI=1S/C19H30N6O4S2/c1-20-31(28,29)16-8-10-25(11-16)30(26,27)12-14-3-5-15(6-4-14)24(2)19-17-7-9-21-18(17)22-13-23-19/h7,9,13-16,20H,3-6,8,10-12H2,1-2H3,(H,21,22,23)/t14-,15-,16-/m0/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 2.78n/an/an/an/a7.4n/a



Pfizer Inc.

US Patent


Assay Description
A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...


US Patent US8633206 (2014)


BindingDB Entry DOI: 10.7270/Q2ZS2V44
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM113163
PNG
(US8633206, 81)
Show SMILES CNS(=O)(=O)[C@H]1CCN(C1)S(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)c1ncnc2[nH]ccc12 |r,wU:14.14,5.4,wD:17.21,(-9.06,3.9,;-7.57,4.3,;-6.48,3.21,;-6.88,1.73,;-7.97,2.81,;-5,3.61,;-4.09,4.86,;-2.63,4.38,;-2.64,2.84,;-4.09,2.37,;-1.31,2.07,;-1.31,.53,;.02,1.3,;.02,2.84,;1.36,2.07,;2.69,2.84,;4.02,2.07,;4.02,.53,;2.69,-.24,;1.36,.53,;5.36,-.24,;6.69,.53,;5.36,-1.78,;4.02,-2.55,;4.02,-4.09,;5.36,-4.86,;6.69,-4.09,;8.16,-4.56,;9.06,-3.32,;8.16,-2.07,;6.69,-2.55,)|
Show InChI InChI=1S/C19H30N6O4S2/c1-20-31(28,29)16-8-10-25(11-16)30(26,27)12-14-3-5-15(6-4-14)24(2)19-17-7-9-21-18(17)22-13-23-19/h7,9,13-16,20H,3-6,8,10-12H2,1-2H3,(H,21,22,23)/t14-,15-,16-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 24.8n/an/an/an/a7.4n/a



Pfizer Inc.

US Patent


Assay Description
A peptide mobility shift assay was used to quantify the phosphorylation of the JAKtide (JAK2 and JAK3) or the IRS-1 peptide (JAK1 and Tyk2). Reaction...


US Patent US8633206 (2014)


BindingDB Entry DOI: 10.7270/Q2ZS2V44
More data for this
Ligand-Target Pair