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BDBM50135109 CHEMBL3746067

SMILES: COc1ccc(cc1)-c1nc2c(NCC3CCNCC3)c(Cl)cnc2[nH]1

InChI Key: InChIKey=YNNNBSQQVGIBKM-UHFFFAOYSA-N

Data: 4 IC50

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   Substructure
Similarity at least:  must be >=0.5
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 4 hits for monomerid = 50135109   
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 JAK2


(Homo sapiens (Human))
BDBM50135109
PNG
(CHEMBL3746067)
Show SMILES COc1ccc(cc1)-c1nc2c(NCC3CCNCC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C19H22ClN5O/c1-26-14-4-2-13(3-5-14)18-24-17-16(15(20)11-23-19(17)25-18)22-10-12-6-8-21-9-7-12/h2-5,11-12,21H,6-10H2,1H3,(H2,22,23,24,25)
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Article
PubMed
n/an/a 1.45E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused recombinant JAK2 (831 to 1132 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 a...


Bioorg Med Chem Lett 26: 60-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.11.031
BindingDB Entry DOI: 10.7270/Q2Z60QWQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50135109
PNG
(CHEMBL3746067)
Show SMILES COc1ccc(cc1)-c1nc2c(NCC3CCNCC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C19H22ClN5O/c1-26-14-4-2-13(3-5-14)18-24-17-16(15(20)11-23-19(17)25-18)22-10-12-6-8-21-9-7-12/h2-5,11-12,21H,6-10H2,1H3,(H2,22,23,24,25)
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Article
PubMed
n/an/a 17n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused human recombinant JAK1 (866 to 1154 residues) expressed in insect cells using FITC-C6-KKHTDDGYMPMSPGVA-NH2 as subs...


Bioorg Med Chem Lett 26: 60-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.11.031
BindingDB Entry DOI: 10.7270/Q2Z60QWQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50135109
PNG
(CHEMBL3746067)
Show SMILES COc1ccc(cc1)-c1nc2c(NCC3CCNCC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C19H22ClN5O/c1-26-14-4-2-13(3-5-14)18-24-17-16(15(20)11-23-19(17)25-18)22-10-12-6-8-21-9-7-12/h2-5,11-12,21H,6-10H2,1H3,(H2,22,23,24,25)
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Article
PubMed
n/an/a 29n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of JAK1 in human NCI-H1975 cells assessed as reduction in STAT3 phosphorylation after 2 hrs


Bioorg Med Chem Lett 26: 60-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.11.031
BindingDB Entry DOI: 10.7270/Q2Z60QWQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50135109
PNG
(CHEMBL3746067)
Show SMILES COc1ccc(cc1)-c1nc2c(NCC3CCNCC3)c(Cl)cnc2[nH]1
Show InChI InChI=1S/C19H22ClN5O/c1-26-14-4-2-13(3-5-14)18-24-17-16(15(20)11-23-19(17)25-18)22-10-12-6-8-21-9-7-12/h2-5,11-12,21H,6-10H2,1H3,(H2,22,23,24,25)
PDB

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PC sid
UniChem

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Article
PubMed
n/an/a 1.13E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-fused recombinant JAK3 (781 to 1124 residues) (unknown origin) expressed in insect cells using 5FAM-GEEPLYWSFPAKKK-NH2 a...


Bioorg Med Chem Lett 26: 60-7 (2015)


Article DOI: 10.1016/j.bmcl.2015.11.031
BindingDB Entry DOI: 10.7270/Q2Z60QWQ
More data for this
Ligand-Target Pair