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BDBM113112 US8633206, 30

SMILES: CN([C@H]1CC[C@H](CS(=O)(=O)N2CC[C@@H](CO)C2)CC1)c1ncnc2[nH]ccc12

InChI Key: InChIKey=QIGAJELHFWOHDE-BZUAXINKSA-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 = 113112   
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))
BDBM113112
PNG
(US8633206, 30)
Show SMILES CN([C@H]1CC[C@H](CS(=O)(=O)N2CC[C@@H](CO)C2)CC1)c1ncnc2[nH]ccc12 |r,wU:5.5,13.13,wD:2.1,(-7.01,.49,;-5.67,-.28,;-4.34,.49,;-3.01,-.28,;-1.67,.49,;-1.67,2.03,;-.34,2.8,;.99,2.03,;.22,.69,;1.76,.69,;2.33,2.8,;2.33,4.34,;3.79,4.81,;4.7,3.57,;6.24,3.57,;7.01,4.9,;3.79,2.32,;-3.01,2.8,;-4.34,2.03,;-5.67,-1.82,;-7.01,-2.59,;-7.01,-4.13,;-5.67,-4.9,;-4.34,-4.13,;-2.88,-4.61,;-1.97,-3.36,;-2.88,-2.12,;-4.34,-2.59,)|
Show InChI InChI=1S/C19H29N5O3S/c1-23(19-17-6-8-20-18(17)21-13-22-19)16-4-2-14(3-5-16)12-28(26,27)24-9-7-15(10-24)11-25/h6,8,13-16,25H,2-5,7,9-12H2,1H3,(H,20,21,22)/t14-,15-,16-/m1/s1
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Similars

US Patent
n/an/a 112n/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))
BDBM113112
PNG
(US8633206, 30)
Show SMILES CN([C@H]1CC[C@H](CS(=O)(=O)N2CC[C@@H](CO)C2)CC1)c1ncnc2[nH]ccc12 |r,wU:5.5,13.13,wD:2.1,(-7.01,.49,;-5.67,-.28,;-4.34,.49,;-3.01,-.28,;-1.67,.49,;-1.67,2.03,;-.34,2.8,;.99,2.03,;.22,.69,;1.76,.69,;2.33,2.8,;2.33,4.34,;3.79,4.81,;4.7,3.57,;6.24,3.57,;7.01,4.9,;3.79,2.32,;-3.01,2.8,;-4.34,2.03,;-5.67,-1.82,;-7.01,-2.59,;-7.01,-4.13,;-5.67,-4.9,;-4.34,-4.13,;-2.88,-4.61,;-1.97,-3.36,;-2.88,-2.12,;-4.34,-2.59,)|
Show InChI InChI=1S/C19H29N5O3S/c1-23(19-17-6-8-20-18(17)21-13-22-19)16-4-2-14(3-5-16)12-28(26,27)24-9-7-15(10-24)11-25/h6,8,13-16,25H,2-5,7,9-12H2,1H3,(H,20,21,22)/t14-,15-,16-/m1/s1
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US Patent
n/an/a 3.06n/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))
BDBM113112
PNG
(US8633206, 30)
Show SMILES CN([C@H]1CC[C@H](CS(=O)(=O)N2CC[C@@H](CO)C2)CC1)c1ncnc2[nH]ccc12 |r,wU:5.5,13.13,wD:2.1,(-7.01,.49,;-5.67,-.28,;-4.34,.49,;-3.01,-.28,;-1.67,.49,;-1.67,2.03,;-.34,2.8,;.99,2.03,;.22,.69,;1.76,.69,;2.33,2.8,;2.33,4.34,;3.79,4.81,;4.7,3.57,;6.24,3.57,;7.01,4.9,;3.79,2.32,;-3.01,2.8,;-4.34,2.03,;-5.67,-1.82,;-7.01,-2.59,;-7.01,-4.13,;-5.67,-4.9,;-4.34,-4.13,;-2.88,-4.61,;-1.97,-3.36,;-2.88,-2.12,;-4.34,-2.59,)|
Show InChI InChI=1S/C19H29N5O3S/c1-23(19-17-6-8-20-18(17)21-13-22-19)16-4-2-14(3-5-16)12-28(26,27)24-9-7-15(10-24)11-25/h6,8,13-16,25H,2-5,7,9-12H2,1H3,(H,20,21,22)/t14-,15-,16-/m1/s1
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PC sid
UniChem

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US Patent
n/an/a 8.36n/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