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BDBM50465999 CHEMBL4289532

SMILES: CC[C@@H](C(=O)NCC(F)(F)F)n1c2c3cc[nH]c3ncc2c2cc(OC)c(OC)cc2c1=O

InChI Key: InChIKey=OPJAHFPWRJDNDC-HNNXBMFYSA-N

Data: 4 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 4 hits for monomerid = 50465999   
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))
BDBM50465999
PNG
(CHEMBL4289532)
Show SMILES CC[C@@H](C(=O)NCC(F)(F)F)n1c2c3cc[nH]c3ncc2c2cc(OC)c(OC)cc2c1=O |r|
Show InChI InChI=1S/C22H21F3N4O4/c1-4-15(20(30)28-10-22(23,24)25)29-18-11-5-6-26-19(11)27-9-14(18)12-7-16(32-2)17(33-3)8-13(12)21(29)31/h5-9,15H,4,10H2,1-3H3,(H,26,27)(H,28,30)/t15-/m0/s1
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PC sid
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n/an/a 30n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50465999
PNG
(CHEMBL4289532)
Show SMILES CC[C@@H](C(=O)NCC(F)(F)F)n1c2c3cc[nH]c3ncc2c2cc(OC)c(OC)cc2c1=O |r|
Show InChI InChI=1S/C22H21F3N4O4/c1-4-15(20(30)28-10-22(23,24)25)29-18-11-5-6-26-19(11)27-9-14(18)12-7-16(32-2)17(33-3)8-13(12)21(29)31/h5-9,15H,4,10H2,1-3H3,(H,26,27)(H,28,30)/t15-/m0/s1
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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 110n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50465999
PNG
(CHEMBL4289532)
Show SMILES CC[C@@H](C(=O)NCC(F)(F)F)n1c2c3cc[nH]c3ncc2c2cc(OC)c(OC)cc2c1=O |r|
Show InChI InChI=1S/C22H21F3N4O4/c1-4-15(20(30)28-10-22(23,24)25)29-18-11-5-6-26-19(11)27-9-14(18)12-7-16(32-2)17(33-3)8-13(12)21(29)31/h5-9,15H,4,10H2,1-3H3,(H,26,27)(H,28,30)/t15-/m0/s1
PDB

Reactome pathway
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B.MOAD
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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 75n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of JAK3 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50465999
PNG
(CHEMBL4289532)
Show SMILES CC[C@@H](C(=O)NCC(F)(F)F)n1c2c3cc[nH]c3ncc2c2cc(OC)c(OC)cc2c1=O |r|
Show InChI InChI=1S/C22H21F3N4O4/c1-4-15(20(30)28-10-22(23,24)25)29-18-11-5-6-26-19(11)27-9-14(18)12-7-16(32-2)17(33-3)8-13(12)21(29)31/h5-9,15H,4,10H2,1-3H3,(H,26,27)(H,28,30)/t15-/m0/s1
PDB

KEGG

UniProtKB/SwissProt
UniProtKB/TrEMBL

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 273n/an/an/an/an/an/a



Purdue University

Curated by ChEMBL


Assay Description
Inhibition of TYK2 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter-binding method


J Med Chem 61: 10440-10462 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00510
BindingDB Entry DOI: 10.7270/Q2BR8VVW
More data for this
Ligand-Target Pair