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BDBM50095955 CHEMBL3593771

SMILES: NC(=O)c1cnc2[nH]ccc2c1NC1CCN(CC1)c1ccc(cn1)C#N

InChI Key: InChIKey=ZOIRPYWRWZORFZ-KWZHGLNTSA-N

Data: 8 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 8 hits for monomerid = 50095955   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50095955
PNG
(CHEMBL3593771)
Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1CCN(CC1)c1ccc(cn1)C#N
Show InChI InChI=1S/C13H19N5O5/c1-5(2)22-13-16-10(14)7-11(17-13)18(4-15-7)12-9(21)8(20)6(3-19)23-12/h4-6,8-9,12,19-21H,3H2,1-2H3,(H2,14,16,17)/t6-,8+,9+,12?/m1/s1
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n/an/a 1.34E+4n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHOK1 cells incubated for 10 mins by Rb efflux assay


Bioorg Med Chem 23: 4871-83 (2015)


Article DOI: 10.1016/j.bmc.2015.05.034
BindingDB Entry DOI: 10.7270/Q2DZ0B21
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50095955
PNG
(CHEMBL3593771)
Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1CCN(CC1)c1ccc(cn1)C#N
Show InChI InChI=1S/C13H19N5O5/c1-5(2)22-13-16-10(14)7-11(17-13)18(4-15-7)12-9(21)8(20)6(3-19)23-12/h4-6,8-9,12,19-21H,3H2,1-2H3,(H2,14,16,17)/t6-,8+,9+,12?/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method


Bioorg Med Chem 23: 4871-83 (2015)


Article DOI: 10.1016/j.bmc.2015.05.034
BindingDB Entry DOI: 10.7270/Q2DZ0B21
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50095955
PNG
(CHEMBL3593771)
Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1CCN(CC1)c1ccc(cn1)C#N
Show InChI InChI=1S/C13H19N5O5/c1-5(2)22-13-16-10(14)7-11(17-13)18(4-15-7)12-9(21)8(20)6(3-19)23-12/h4-6,8-9,12,19-21H,3H2,1-2H3,(H2,14,16,17)/t6-,8+,9+,12?/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method


Bioorg Med Chem 23: 4871-83 (2015)


Article DOI: 10.1016/j.bmc.2015.05.034
BindingDB Entry DOI: 10.7270/Q2DZ0B21
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50095955
PNG
(CHEMBL3593771)
Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1CCN(CC1)c1ccc(cn1)C#N
Show InChI InChI=1S/C13H19N5O5/c1-5(2)22-13-16-10(14)7-11(17-13)18(4-15-7)12-9(21)8(20)6(3-19)23-12/h4-6,8-9,12,19-21H,3H2,1-2H3,(H2,14,16,17)/t6-,8+,9+,12?/m1/s1
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n/an/a 16n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK1 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA


Bioorg Med Chem 24: 4711-4722 (2016)


Article DOI: 10.1016/j.bmc.2016.08.007
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50095955
PNG
(CHEMBL3593771)
Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1CCN(CC1)c1ccc(cn1)C#N
Show InChI InChI=1S/C13H19N5O5/c1-5(2)22-13-16-10(14)7-11(17-13)18(4-15-7)12-9(21)8(20)6(3-19)23-12/h4-6,8-9,12,19-21H,3H2,1-2H3,(H2,14,16,17)/t6-,8+,9+,12?/m1/s1
KEGG

UniProtKB/SwissProt

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 1.34E+4n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in CHO-K1 cells after 10 mins by Rb efflux assay


Bioorg Med Chem 24: 4711-4722 (2016)


Article DOI: 10.1016/j.bmc.2016.08.007
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50095955
PNG
(CHEMBL3593771)
Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1CCN(CC1)c1ccc(cn1)C#N
Show InChI InChI=1S/C13H19N5O5/c1-5(2)22-13-16-10(14)7-11(17-13)18(4-15-7)12-9(21)8(20)6(3-19)23-12/h4-6,8-9,12,19-21H,3H2,1-2H3,(H2,14,16,17)/t6-,8+,9+,12?/m1/s1
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Article
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n/an/a 1.30n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA


Bioorg Med Chem 24: 4711-4722 (2016)


Article DOI: 10.1016/j.bmc.2016.08.007
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50095955
PNG
(CHEMBL3593771)
Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1CCN(CC1)c1ccc(cn1)C#N
Show InChI InChI=1S/C13H19N5O5/c1-5(2)22-13-16-10(14)7-11(17-13)18(4-15-7)12-9(21)8(20)6(3-19)23-12/h4-6,8-9,12,19-21H,3H2,1-2H3,(H2,14,16,17)/t6-,8+,9+,12?/m1/s1
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PubMed
n/an/a 18n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK2 assessed as reduction in phosphorylation of Biotin-Lyn-Substrate-2 after 1 hr in presence of ATP by ELISA


Bioorg Med Chem 24: 4711-4722 (2016)


Article DOI: 10.1016/j.bmc.2016.08.007
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50095955
PNG
(CHEMBL3593771)
Show SMILES NC(=O)c1cnc2[nH]ccc2c1NC1CCN(CC1)c1ccc(cn1)C#N
Show InChI InChI=1S/C13H19N5O5/c1-5(2)22-13-16-10(14)7-11(17-13)18(4-15-7)12-9(21)8(20)6(3-19)23-12/h4-6,8-9,12,19-21H,3H2,1-2H3,(H2,14,16,17)/t6-,8+,9+,12?/m1/s1
PDB

Reactome pathway
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PC sid
UniChem

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Article
PubMed
n/an/a 1.30n/an/an/an/an/an/a



Astellas Pharma Inc.

Curated by ChEMBL


Assay Description
Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method


Bioorg Med Chem 23: 4871-83 (2015)


Article DOI: 10.1016/j.bmc.2015.05.034
BindingDB Entry DOI: 10.7270/Q2DZ0B21
More data for this
Ligand-Target Pair