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Compile Data Set for Download or QSAR

Found 23 hits Enz. Inhib. hit(s) with all data for entry = 50043250   
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
Kallikrein 5


(Homo sapiens)
BDBM32709
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-met...)
Show SMILES Cc1ccc(cc1)C(=O)n1nc(nc1N)-c1cccnc1
Show InChI InChI=1S/C15H13N5O/c1-10-4-6-11(7-5-10)14(21)20-15(16)18-13(19-20)12-3-2-8-17-9-12/h2-9H,1H3,(H2,16,18,19)
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4.40E+3n/an/an/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by double-reciprocal plot analysis


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 7


(Homo sapiens)
BDBM32709
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-met...)
Show SMILES Cc1ccc(cc1)C(=O)n1nc(nc1N)-c1cccnc1
Show InChI InChI=1S/C15H13N5O/c1-10-4-6-11(7-5-10)14(21)20-15(16)18-13(19-20)12-3-2-8-17-9-12/h2-9H,1H3,(H2,16,18,19)
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n/an/a 40n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 7 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens)
BDBM51911
PNG
((4-isopropoxybenzyl)-[3-(2-methoxyphenyl)-3-(4-met...)
Show SMILES COc1ccc(cc1)C(CCNCc1ccc(OC(C)C)cc1)c1ccccc1OC
Show InChI InChI=1S/C27H33NO3/c1-20(2)31-24-13-9-21(10-14-24)19-28-18-17-25(22-11-15-23(29-3)16-12-22)26-7-5-6-8-27(26)30-4/h5-16,20,25,28H,17-19H2,1-4H3
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n/an/a 140n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 7


(Homo sapiens)
BDBM33882
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chl...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(Cl)cc1)-c1cccnc1
Show InChI InChI=1S/C14H10ClN5O/c15-11-5-3-9(4-6-11)13(21)20-14(16)18-12(19-20)10-2-1-7-17-8-10/h1-8H,(H2,16,18,19)
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n/an/a 220n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 7 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 7


(Homo sapiens)
BDBM33437
PNG
((5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimetho...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccccc1
Show InChI InChI=1S/C17H16N4O3/c1-23-13-9-8-12(10-14(13)24-2)16(22)21-17(18)19-15(20-21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,18,19,20)
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n/an/a 230n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 7 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens)
BDBM32709
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-met...)
Show SMILES Cc1ccc(cc1)C(=O)n1nc(nc1N)-c1cccnc1
Show InChI InChI=1S/C15H13N5O/c1-10-4-6-11(7-5-10)14(21)20-15(16)18-13(19-20)12-3-2-8-17-9-12/h2-9H,1H3,(H2,16,18,19)
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n/an/a 270n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM51911
PNG
((4-isopropoxybenzyl)-[3-(2-methoxyphenyl)-3-(4-met...)
Show SMILES COc1ccc(cc1)C(CCNCc1ccc(OC(C)C)cc1)c1ccccc1OC
Show InChI InChI=1S/C27H33NO3/c1-20(2)31-24-13-9-21(10-14-24)19-28-18-17-25(22-11-15-23(29-3)16-12-22)26-7-5-6-8-27(26)30-4/h5-16,20,25,28H,17-19H2,1-4H3
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n/an/a 420n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human matriptase measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM32709
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-met...)
Show SMILES Cc1ccc(cc1)C(=O)n1nc(nc1N)-c1cccnc1
Show InChI InChI=1S/C15H13N5O/c1-10-4-6-11(7-5-10)14(21)20-15(16)18-13(19-20)12-3-2-8-17-9-12/h2-9H,1H3,(H2,16,18,19)
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n/an/a 570n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human matriptase measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 7


(Homo sapiens)
BDBM33453
PNG
((3-Amino-[1,2,4]triazol-4-yl)-(4-methoxy-phenyl)-m...)
Show SMILES COc1ccc(cc1)C(=O)n1cnnc1N
Show InChI InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
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n/an/a 610n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 7 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 7


(Homo sapiens)
BDBM51911
PNG
((4-isopropoxybenzyl)-[3-(2-methoxyphenyl)-3-(4-met...)
Show SMILES COc1ccc(cc1)C(CCNCc1ccc(OC(C)C)cc1)c1ccccc1OC
Show InChI InChI=1S/C27H33NO3/c1-20(2)31-24-13-9-21(10-14-24)19-28-18-17-25(22-11-15-23(29-3)16-12-22)26-7-5-6-8-27(26)30-4/h5-16,20,25,28H,17-19H2,1-4H3
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n/an/a 660n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 7 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 14


(Homo sapiens)
BDBM51911
PNG
((4-isopropoxybenzyl)-[3-(2-methoxyphenyl)-3-(4-met...)
Show SMILES COc1ccc(cc1)C(CCNCc1ccc(OC(C)C)cc1)c1ccccc1OC
Show InChI InChI=1S/C27H33NO3/c1-20(2)31-24-13-9-21(10-14-24)19-28-18-17-25(22-11-15-23(29-3)16-12-22)26-7-5-6-8-27(26)30-4/h5-16,20,25,28H,17-19H2,1-4H3
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n/an/a 970n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 14 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens)
BDBM33453
PNG
((3-Amino-[1,2,4]triazol-4-yl)-(4-methoxy-phenyl)-m...)
Show SMILES COc1ccc(cc1)C(=O)n1cnnc1N
Show InChI InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
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n/an/a 990n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens)
BDBM33882
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chl...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(Cl)cc1)-c1cccnc1
Show InChI InChI=1S/C14H10ClN5O/c15-11-5-3-9(4-6-11)13(21)20-14(16)18-12(19-20)10-2-1-7-17-8-10/h1-8H,(H2,16,18,19)
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n/an/a 1.14E+3n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 14


(Homo sapiens)
BDBM32709
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-met...)
Show SMILES Cc1ccc(cc1)C(=O)n1nc(nc1N)-c1cccnc1
Show InChI InChI=1S/C15H13N5O/c1-10-4-6-11(7-5-10)14(21)20-15(16)18-13(19-20)12-3-2-8-17-9-12/h2-9H,1H3,(H2,16,18,19)
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n/an/a 1.29E+3n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 14 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens)
BDBM33437
PNG
((5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimetho...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccccc1
Show InChI InChI=1S/C17H16N4O3/c1-23-13-9-8-12(10-14(13)24-2)16(22)21-17(18)19-15(20-21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,18,19,20)
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n/an/a 1.30E+3n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 14


(Homo sapiens)
BDBM33453
PNG
((3-Amino-[1,2,4]triazol-4-yl)-(4-methoxy-phenyl)-m...)
Show SMILES COc1ccc(cc1)C(=O)n1cnnc1N
Show InChI InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
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n/an/a 3.43E+3n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 14 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 7


(Homo sapiens)
BDBM50438170
PNG
(CHEMBL2407437)
Show SMILES Nc1nc(nn1C(=O)c1ccc(Cl)cc1Cl)-c1cccnc1
Show InChI InChI=1S/C14H9Cl2N5O/c15-9-3-4-10(11(16)6-9)13(22)21-14(17)19-12(20-21)8-2-1-5-18-7-8/h1-7H,(H2,17,19,20)
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n/an/a 3.50E+3n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 7 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM33453
PNG
((3-Amino-[1,2,4]triazol-4-yl)-(4-methoxy-phenyl)-m...)
Show SMILES COc1ccc(cc1)C(=O)n1cnnc1N
Show InChI InChI=1S/C10H10N4O2/c1-16-8-4-2-7(3-5-8)9(15)14-6-12-13-10(14)11/h2-6H,1H3,(H2,11,13)
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n/an/a>3.00E+4n/an/an/an/a8.0n/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human matriptase measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM33437
PNG
((5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimetho...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccccc1
Show InChI InChI=1S/C17H16N4O3/c1-23-13-9-8-12(10-14(13)24-2)16(22)21-17(18)19-15(20-21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,18,19,20)
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n/an/a>3.00E+4n/an/an/an/a8.0n/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human matriptase measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Matriptase


(Homo sapiens (human))
BDBM33882
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chl...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(Cl)cc1)-c1cccnc1
Show InChI InChI=1S/C14H10ClN5O/c15-11-5-3-9(4-6-11)13(21)20-14(16)18-12(19-20)10-2-1-7-17-8-10/h1-8H,(H2,16,18,19)
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n/an/a>3.00E+4n/an/an/an/a8.0n/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human matriptase measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 14


(Homo sapiens)
BDBM33437
PNG
((5-amino-3-phenyl-1,2,4-triazol-1-yl)-(3,4-dimetho...)
Show SMILES COc1ccc(cc1OC)C(=O)n1nc(nc1N)-c1ccccc1
Show InChI InChI=1S/C17H16N4O3/c1-23-13-9-8-12(10-14(13)24-2)16(22)21-17(18)19-15(20-21)11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,18,19,20)
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n/an/a>3.00E+4n/an/an/an/a8.0n/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 14 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 5


(Homo sapiens)
BDBM50438170
PNG
(CHEMBL2407437)
Show SMILES Nc1nc(nn1C(=O)c1ccc(Cl)cc1Cl)-c1cccnc1
Show InChI InChI=1S/C14H9Cl2N5O/c15-9-3-4-10(11(16)6-9)13(22)21-14(17)19-12(20-21)8-2-1-5-18-7-8/h1-7H,(H2,17,19,20)
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MMDB

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n/an/a>3.00E+4n/an/an/an/an/an/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair
Kallikrein 14


(Homo sapiens)
BDBM33882
PNG
((5-amino-3-pyridin-3-yl-1,2,4-triazol-1-yl)-(4-chl...)
Show SMILES Nc1nc(nn1C(=O)c1ccc(Cl)cc1)-c1cccnc1
Show InChI InChI=1S/C14H10ClN5O/c15-11-5-3-9(4-6-11)13(21)20-14(16)18-12(19-20)10-2-1-7-17-8-10/h1-8H,(H2,16,18,19)
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n/an/a>3.00E+4n/an/an/an/a8.0n/a



Universit£ Pierre et Marie Curie-Sorbonne Universit£s (UPMC)

Curated by ChEMBL


Assay Description
Inhibition of human kallikrein 14 measured after 15 mins at pH 8 by fluorescence assay


Bioorg Med Chem Lett 23: 4547-51 (2013)


Article DOI: 10.1016/j.bmcl.2013.06.039
BindingDB Entry DOI: 10.7270/Q23B61JV
More data for this
Ligand-Target Pair