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BDBM112602 US8618103, I-98

SMILES: CN(C)C1CCN(CC1)c1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1

InChI Key: InChIKey=WYHTYLVLSXUWPH-INIZCTEOSA-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 = 112602   
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))
BDBM112602
PNG
(US8618103, I-98)
Show SMILES CN(C)C1CCN(CC1)c1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C23H33N9O2S/c1-30(2)17-7-11-31(12-8-17)23-26-13-18(20-14-25-22-19(28-20)6-9-24-22)21(29-23)27-16-5-4-10-32(15-16)35(3,33)34/h6,9,13-14,16-17H,4-5,7-8,10-12,15H2,1-3H3,(H,24,25)(H,26,27,29)/t16-/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.0129n/a 0.0258n/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))
BDBM112602
PNG
(US8618103, I-98)
Show SMILES CN(C)C1CCN(CC1)c1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C23H33N9O2S/c1-30(2)17-7-11-31(12-8-17)23-26-13-18(20-14-25-22-19(28-20)6-9-24-22)21(29-23)27-16-5-4-10-32(15-16)35(3,33)34/h6,9,13-14,16-17H,4-5,7-8,10-12,15H2,1-3H3,(H,24,25)(H,26,27,29)/t16-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.137n/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