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PubMed code 18029174

Compile data set for download or QSAR
Found 10 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50372597
PNG
(CHEMBL272424)
Show SMILES Fc1ccc2c3[nH]c(nc3c3cc[nH]c(=O)c3c2c1)-c1c(F)cccc1Cl
Show InChI InChI=1S/C20H10ClF2N3O/c21-13-2-1-3-14(23)16(13)19-25-17-10-5-4-9(22)8-12(10)15-11(18(17)26-19)6-7-24-20(15)27/h1-8H,(H,24,27)(H,25,26)
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n/an/a 0.200n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human JAK2

Bioorg Med Chem Lett 17: 6816-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.033
BindingDB Entry DOI: 10.7270/Q25X29RT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50372597
PNG
(CHEMBL272424)
Show SMILES Fc1ccc2c3[nH]c(nc3c3cc[nH]c(=O)c3c2c1)-c1c(F)cccc1Cl
Show InChI InChI=1S/C20H10ClF2N3O/c21-13-2-1-3-14(23)16(13)19-25-17-10-5-4-9(22)8-12(10)15-11(18(17)26-19)6-7-24-20(15)27/h1-8H,(H,24,27)(H,25,26)
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n/an/a 0.600n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human JAK3

Bioorg Med Chem Lett 17: 6816-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.033
BindingDB Entry DOI: 10.7270/Q25X29RT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50227631
PNG
(2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)iso...)
Show SMILES Clc1ccc2c3[nH]c(nc3c3ccccc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
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n/an/a 100n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human JAK2

Bioorg Med Chem Lett 17: 6816-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.033
BindingDB Entry DOI: 10.7270/Q25X29RT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))		BDBM50227605
PNG
(2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]i...)
Show SMILES Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccccc1c1ccccc21
Show InChI InChI=1S/C21H12ClFN2/c22-16-10-5-11-17(23)18(16)21-24-19-14-8-3-1-6-12(14)13-7-2-4-9-15(13)20(19)25-21/h1-11H,(H,24,25)
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n/an/a 900n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human JAK2

Bioorg Med Chem Lett 17: 6816-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.033
BindingDB Entry DOI: 10.7270/Q25X29RT
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50168766
PNG
(3-(1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbipheny...)
Show SMILES Cc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(cc12)-c1ccc(c(F)c1)-c1ccccc1C
Show InChI InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)
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n/an/a 950n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of TX synthase

Bioorg Med Chem Lett 17: 6816-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.033
BindingDB Entry DOI: 10.7270/Q25X29RT
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))		BDBM50168766
PNG
(3-(1-(4-chlorobenzyl)-5-(2-fluoro-2'-methylbipheny...)
Show SMILES Cc1c(CC(C)(C)C(O)=O)n(Cc2ccc(Cl)cc2)c2ccc(cc12)-c1ccc(c(F)c1)-c1ccccc1C
Show InChI InChI=1S/C34H31ClFNO2/c1-21-7-5-6-8-27(21)28-15-11-25(18-30(28)36)24-12-16-31-29(17-24)22(2)32(19-34(3,4)33(38)39)37(31)20-23-9-13-26(35)14-10-23/h5-18H,19-20H2,1-4H3,(H,38,39)
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human mPGES2

Bioorg Med Chem Lett 17: 6816-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.033
BindingDB Entry DOI: 10.7270/Q25X29RT
More data for this
Ligand-Target Pair
Thromboxane-A synthase


(Homo sapiens (Human))		BDBM50227631
PNG
(2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)iso...)
Show SMILES Clc1ccc2c3[nH]c(nc3c3ccccc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
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n/an/a 3.00E+3n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of TX synthase

Bioorg Med Chem Lett 17: 6816-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.033
BindingDB Entry DOI: 10.7270/Q25X29RT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50227605
PNG
(2-(2-chloro-6-fluorophenyl)-1H-phenanthro[9,10-d]i...)
Show SMILES Fc1cccc(Cl)c1-c1nc2c([nH]1)c1ccccc1c1ccccc21
Show InChI InChI=1S/C21H12ClFN2/c22-16-10-5-11-17(23)18(16)21-24-19-14-8-3-1-6-12(14)13-7-2-4-9-15(13)20(19)25-21/h1-11H,(H,24,25)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human JAK3

Bioorg Med Chem Lett 17: 6816-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.033
BindingDB Entry DOI: 10.7270/Q25X29RT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))		BDBM50227631
PNG
(2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)iso...)
Show SMILES Clc1ccc2c3[nH]c(nc3c3ccccc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human JAK3

Bioorg Med Chem Lett 17: 6816-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.033
BindingDB Entry DOI: 10.7270/Q25X29RT
More data for this
Ligand-Target Pair
Prostaglandin E synthase 2


(Homo sapiens (Human))		BDBM50227631
PNG
(2-(6-chloro-1H-phenanthro[9,10-d]imidazol-2-yl)iso...)
Show SMILES Clc1ccc2c3[nH]c(nc3c3ccccc3c2c1)-c1c(cccc1C#N)C#N
Show InChI InChI=1S/C23H11ClN4/c24-15-8-9-18-19(10-15)16-6-1-2-7-17(16)21-22(18)28-23(27-21)20-13(11-25)4-3-5-14(20)12-26/h1-10H,(H,27,28)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibition of human mPGES2

Bioorg Med Chem Lett 17: 6816-20 (2008)


Article DOI: 10.1016/j.bmcl.2007.10.033
BindingDB Entry DOI: 10.7270/Q25X29RT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%