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BDBM112617 US8618103, I-113

SMILES: C[C@H]1C[C@@H](CN(C1)S(C)(=O)=O)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CCN(C)CC1

InChI Key: InChIKey=QOEZRZBVPCWVFJ-HOTGVXAUSA-N

Data: 1 KI  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 = 112617   
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))
BDBM112617
PNG
(US8618103, I-113)
Show SMILES C[C@H]1C[C@@H](CN(C1)S(C)(=O)=O)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C22H31N9O2S/c1-15-10-16(14-31(13-15)34(3,32)33)26-20-17(19-12-24-21-18(27-19)4-5-23-21)11-25-22(28-20)30-8-6-29(2)7-9-30/h4-5,11-12,15-16H,6-10,13-14H2,1-3H3,(H,23,24)(H,25,26,28)/t15-,16-/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.0134n/a 0.0268n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM112617
PNG
(US8618103, I-113)
Show SMILES C[C@H]1C[C@@H](CN(C1)S(C)(=O)=O)Nc1nc(ncc1-c1cnc2[nH]ccc2n1)N1CCN(C)CC1 |r|
Show InChI InChI=1S/C22H31N9O2S/c1-15-10-16(14-31(13-15)34(3,32)33)26-20-17(19-12-24-21-18(27-19)4-5-23-21)11-25-22(28-20)30-8-6-29(2)7-9-30/h4-5,11-12,15-16H,6-10,13-14H2,1-3H3,(H,23,24)(H,25,26,28)/t15-,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 0.217n/an/an/an/a7.2n/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
The kinase activity of all three JAK kinases is measured using a radioactive, end-point assay and with trace amounts of 33P-ATP.


US Patent US8618103 (2013)


BindingDB Entry DOI: 10.7270/Q25H7DZH
More data for this
Ligand-Target Pair