new BindingDB logo
myBDB logout

BDBM112590 US8618103, I-86

SMILES: COCCNc1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1

InChI Key: InChIKey=JQGRGIAYUIEXHU-ZDUSSCGKSA-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 = 112590   
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))
BDBM112590
PNG
(US8618103, I-86)
Show SMILES COCCNc1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C19H26N8O3S/c1-30-9-7-21-19-23-10-14(16-11-22-18-15(25-16)5-6-20-18)17(26-19)24-13-4-3-8-27(12-13)31(2,28)29/h5-6,10-11,13H,3-4,7-9,12H2,1-2H3,(H,20,22)(H2,21,23,24,26)/t13-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
0.00535n/a 0.0107n/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))
BDBM112590
PNG
(US8618103, I-86)
Show SMILES COCCNc1ncc(c(N[C@H]2CCCN(C2)S(C)(=O)=O)n1)-c1cnc2[nH]ccc2n1 |r|
Show InChI InChI=1S/C19H26N8O3S/c1-30-9-7-21-19-23-10-14(16-11-22-18-15(25-16)5-6-20-18)17(26-19)24-13-4-3-8-27(12-13)31(2,28)29/h5-6,10-11,13H,3-4,7-9,12H2,1-2H3,(H,20,22)(H2,21,23,24,26)/t13-/m0/s1
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0763n/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