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BDBM229018 US9328099, 11-2

SMILES: NC(=O)c1cn(nc1Nc1ccc(nc1)-c1cn[nH]c1)C1(CC#N)CCN(CC1)C(=O)OCC(F)(F)F

InChI Key: InChIKey=AFIWMJZBAJUSCH-UHFFFAOYSA-N

Data: 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 = 229018   
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 JAK1


(Homo sapiens (Human))
BDBM229018
PNG
(US9328099, 11-2)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(nc1)-c1cn[nH]c1)C1(CC#N)CCN(CC1)C(=O)OCC(F)(F)F
Show InChI InChI=1S/C22H22F3N9O3/c23-22(24,25)13-37-20(36)33-7-4-21(3-6-26,5-8-33)34-12-16(18(27)35)19(32-34)31-15-1-2-17(28-11-15)14-9-29-30-10-14/h1-2,9-12H,3-5,7-8,13H2,(H2,27,35)(H,29,30)(H,31,32)
PDB

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KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.0100n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...


US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM229018
PNG
(US9328099, 11-2)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(nc1)-c1cn[nH]c1)C1(CC#N)CCN(CC1)C(=O)OCC(F)(F)F
Show InChI InChI=1S/C22H22F3N9O3/c23-22(24,25)13-37-20(36)33-7-4-21(3-6-26,5-8-33)34-12-16(18(27)35)19(32-34)31-15-1-2-17(28-11-15)14-9-29-30-10-14/h1-2,9-12H,3-5,7-8,13H2,(H2,27,35)(H,29,30)(H,31,32)
PDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
PC cid
PC sid
UniChem
US Patent
n/an/a 0.600n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
The reactions employed a common peptide substrate, LCB-EQEDEPEGDYFEWLW-NH2 (in-house). The basic assay protocol is as follows: First, 250 nL of dilut...


US Patent US9328099 (2016)


BindingDB Entry DOI: 10.7270/Q2M61J42
More data for this
Ligand-Target Pair