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BDBM112622 US8618103, I-118

SMILES: C[C@H]1C[C@@H](CN(C1)S(=O)(=O)CC#N)Nc1ncccc1-c1cnc2[nH]ccc2n1

InChI Key: InChIKey=GEBIRRZRZLCAHK-KBPBESRZSA-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
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 112622   
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))
BDBM112622
PNG
(US8618103, I-118)
Show SMILES C[C@H]1C[C@@H](CN(C1)S(=O)(=O)CC#N)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C19H21N7O2S/c1-13-9-14(12-26(11-13)29(27,28)8-5-20)24-18-15(3-2-6-21-18)17-10-23-19-16(25-17)4-7-22-19/h2-4,6-7,10,13-14H,8-9,11-12H2,1H3,(H,21,24)(H,22,23)/t13-,14-/m0/s1
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.00260n/a 0.00521n/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))
BDBM112622
PNG
(US8618103, I-118)
Show SMILES C[C@H]1C[C@@H](CN(C1)S(=O)(=O)CC#N)Nc1ncccc1-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C19H21N7O2S/c1-13-9-14(12-26(11-13)29(27,28)8-5-20)24-18-15(3-2-6-21-18)17-10-23-19-16(25-17)4-7-22-19/h2-4,6-7,10,13-14H,8-9,11-12H2,1H3,(H,21,24)(H,22,23)/t13-,14-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0332n/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