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BDBM113173 US8633206, 91

SMILES: CN([C@H]1CC[C@H](CS(=O)(=O)N2CC[C@](O)(C2)c2ccccc2)CC1)c1ncnc2[nH]ccc12

InChI Key: InChIKey=DKEMEXONDOYSLT-WXVUKLJWSA-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 = 113173   
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))
BDBM113173
PNG
(US8633206, 91)
Show SMILES CN([C@H]1CC[C@H](CS(=O)(=O)N2CC[C@](O)(C2)c2ccccc2)CC1)c1ncnc2[nH]ccc12 |r,wU:5.5,13.13,wD:2.1,(6.49,-.68,;5.16,-1.45,;3.82,-.68,;3.82,.86,;2.49,1.63,;1.16,.86,;-.18,1.63,;-1.51,.86,;-1.51,-.68,;-.18,.09,;-2.84,1.63,;-2.83,3.17,;-4.29,3.65,;-5.2,2.4,;-5.97,1.07,;-4.29,1.16,;-6.29,3.49,;-5.89,4.98,;-6.98,6.07,;-8.46,5.67,;-8.86,4.18,;-7.77,3.09,;1.16,-.68,;2.49,-1.45,;5.16,-2.99,;3.82,-3.76,;3.82,-5.3,;5.16,-6.07,;6.49,-5.3,;7.96,-5.77,;8.86,-4.53,;7.96,-3.28,;6.49,-3.76,)|
Show InChI InChI=1S/C24H31N5O3S/c1-28(23-21-11-13-25-22(21)26-17-27-23)20-9-7-18(8-10-20)15-33(31,32)29-14-12-24(30,16-29)19-5-3-2-4-6-19/h2-6,11,13,17-18,20,30H,7-10,12,14-16H2,1H3,(H,25,26,27)/t18-,20-,24-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 76.6n/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))
BDBM113173
PNG
(US8633206, 91)
Show SMILES CN([C@H]1CC[C@H](CS(=O)(=O)N2CC[C@](O)(C2)c2ccccc2)CC1)c1ncnc2[nH]ccc12 |r,wU:5.5,13.13,wD:2.1,(6.49,-.68,;5.16,-1.45,;3.82,-.68,;3.82,.86,;2.49,1.63,;1.16,.86,;-.18,1.63,;-1.51,.86,;-1.51,-.68,;-.18,.09,;-2.84,1.63,;-2.83,3.17,;-4.29,3.65,;-5.2,2.4,;-5.97,1.07,;-4.29,1.16,;-6.29,3.49,;-5.89,4.98,;-6.98,6.07,;-8.46,5.67,;-8.86,4.18,;-7.77,3.09,;1.16,-.68,;2.49,-1.45,;5.16,-2.99,;3.82,-3.76,;3.82,-5.3,;5.16,-6.07,;6.49,-5.3,;7.96,-5.77,;8.86,-4.53,;7.96,-3.28,;6.49,-3.76,)|
Show InChI InChI=1S/C24H31N5O3S/c1-28(23-21-11-13-25-22(21)26-17-27-23)20-9-7-18(8-10-20)15-33(31,32)29-14-12-24(30,16-29)19-5-3-2-4-6-19/h2-6,11,13,17-18,20,30H,7-10,12,14-16H2,1H3,(H,25,26,27)/t18-,20-,24-/m0/s1
PDB

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UniProtKB/SwissProt

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PC cid
PC sid
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US Patent
n/an/a 1.92n/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))
BDBM113173
PNG
(US8633206, 91)
Show SMILES CN([C@H]1CC[C@H](CS(=O)(=O)N2CC[C@](O)(C2)c2ccccc2)CC1)c1ncnc2[nH]ccc12 |r,wU:5.5,13.13,wD:2.1,(6.49,-.68,;5.16,-1.45,;3.82,-.68,;3.82,.86,;2.49,1.63,;1.16,.86,;-.18,1.63,;-1.51,.86,;-1.51,-.68,;-.18,.09,;-2.84,1.63,;-2.83,3.17,;-4.29,3.65,;-5.2,2.4,;-5.97,1.07,;-4.29,1.16,;-6.29,3.49,;-5.89,4.98,;-6.98,6.07,;-8.46,5.67,;-8.86,4.18,;-7.77,3.09,;1.16,-.68,;2.49,-1.45,;5.16,-2.99,;3.82,-3.76,;3.82,-5.3,;5.16,-6.07,;6.49,-5.3,;7.96,-5.77,;8.86,-4.53,;7.96,-3.28,;6.49,-3.76,)|
Show InChI InChI=1S/C24H31N5O3S/c1-28(23-21-11-13-25-22(21)26-17-27-23)20-9-7-18(8-10-20)15-33(31,32)29-14-12-24(30,16-29)19-5-3-2-4-6-19/h2-6,11,13,17-18,20,30H,7-10,12,14-16H2,1H3,(H,25,26,27)/t18-,20-,24-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 10.8n/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