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Patent code US9115126

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
Cathepsin S


(Homo sapiens (Human))		BDBM175209
PNG
(US9115126, Example 1)
Show SMILES Cn1nnc2c(nc(cc12)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H21F3N6O/c1-30-18-11-16(27-17(12-25)20(18)28-29-30)14-2-3-19(15(10-14)21(22,23)24)31-9-6-13-4-7-26-8-5-13/h2-3,10-11,13,26H,4-9H2,1H3
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n/an/a 0.800n/an/an/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as f...

US Patent US9115126 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CTT
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM175205
PNG
(US9115126, Example 2a)
Show SMILES CN(C)C(=O)CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)nnc3c(n2)C#N)CC1
Show InChI InChI=1S/C25H28F3N7O2/c1-33(2)23(36)15-35-9-6-16(7-10-35)8-11-37-22-5-4-17(12-18(22)25(26,27)28)19-13-21-24(20(14-29)30-19)31-32-34(21)3/h4-5,12-13,16H,6-11,15H2,1-3H3
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n/an/a 1.5n/an/an/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as f...

US Patent US9115126 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CTT
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM175204
PNG
(US9115126, Example 35)
Show SMILES CN(C)CCCOc1ccc(cc1C(F)(F)F)-c1cc2n(C)nnc2c(n1)C#N
Show InChI InChI=1S/C19H19F3N6O/c1-27(2)7-4-8-29-17-6-5-12(9-13(17)19(20,21)22)14-10-16-18(15(11-23)24-14)25-26-28(16)3/h5-6,9-10H,4,7-8H2,1-3H3
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n/an/a 3.30n/an/an/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as f...

US Patent US9115126 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CTT
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50323250
PNG
(1-methyl-6-(4-(2-(piperidin-4-yl)ethoxy)-3-(triflu...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCNCC2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C22H22F3N5O/c1-30-13-28-21-18(12-26)29-17(11-19(21)30)15-2-3-20(16(10-15)22(23,24)25)31-9-6-14-4-7-27-8-5-14/h2-3,10-11,13-14,27H,4-9H2,1H3
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n/an/a 8n/an/an/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as f...

US Patent US9115126 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CTT
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50336043
PNG
(2-(4-(2-(4-(4-cyano-1-methyl-1H-imidazo[4,5-c]pyri...)
Show SMILES CN(C)C(=O)CN1CCC(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C26H29F3N6O2/c1-33(2)24(36)15-35-9-6-17(7-10-35)8-11-37-23-5-4-18(12-19(23)26(27,28)29)20-13-22-25(21(14-30)32-20)31-16-34(22)3/h4-5,12-13,16-17H,6-11,15H2,1-3H3
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n/an/a 8.30n/an/an/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as f...

US Patent US9115126 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CTT
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM175206
PNG
(US9115126, Example 4b)
Show SMILES Cc1cccc(n1)N1CCC(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)nnc3c(n2)C#N)CC1
Show InChI InChI=1S/C27H26F3N7O/c1-17-4-3-5-25(32-17)37-11-8-18(9-12-37)10-13-38-24-7-6-19(14-20(24)27(28,29)30)21-15-23-26(22(16-31)33-21)34-35-36(23)2/h3-7,14-15,18H,8-13H2,1-2H3
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n/an/a 9n/an/an/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as f...

US Patent US9115126 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CTT
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM175208
PNG
(US9115126, Example 44)
Show SMILES Cn1nnc2c(nc(cc12)-c1ccc(CCCO)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C17H14F3N5O/c1-25-15-8-13(22-14(9-21)16(15)23-24-25)11-5-4-10(3-2-6-26)12(7-11)17(18,19)20/h4-5,7-8,26H,2-3,6H2,1H3
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n/an/a 13n/an/an/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as f...

US Patent US9115126 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CTT
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM175207
PNG
(US9115126, Reference imidazopyridine derivative EP...)
Show SMILES Cc1cccc(n1)N1CCC(CCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C28H27F3N6O/c1-18-4-3-5-26(34-18)37-11-8-19(9-12-37)10-13-38-25-7-6-20(14-21(25)28(29,30)31)22-15-24-27(23(16-32)35-22)33-17-36(24)2/h3-7,14-15,17,19H,8-13H2,1-2H3
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n/an/a 26n/an/an/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as f...

US Patent US9115126 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CTT
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50323247
PNG
(6-(4-(3-(dimethylamino)propoxy)-3-(trifluoromethyl...)
Show SMILES CN(C)CCCOc1ccc(cc1C(F)(F)F)-c1cc2n(C)cnc2c(n1)C#N
Show InChI InChI=1S/C20H20F3N5O/c1-27(2)7-4-8-29-18-6-5-13(9-14(18)20(21,22)23)15-10-17-19(16(11-24)26-15)25-12-28(17)3/h5-6,9-10,12H,4,7-8H2,1-3H3
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n/an/a 32n/an/an/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as f...

US Patent US9115126 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CTT
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))		BDBM50323258
PNG
(6-(4-(3-hydroxypropyl)-3-(trifluoromethyl)phenyl)-...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(CCCO)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C18H15F3N4O/c1-25-10-23-17-15(9-22)24-14(8-16(17)25)12-5-4-11(3-2-6-26)13(7-12)18(19,20)21/h4-5,7-8,10,26H,2-3,6H2,1H3
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n/an/a 234n/an/an/an/an/an/a



Merck Sharp & Dohme B.V.

US Patent


Assay Description
The inhibitory activity of the compounds of the invention was demonstrated in vitro by measuring the inhibition of recombinant human Cathepsin S as f...

US Patent US9115126 (2015)


BindingDB Entry DOI: 10.7270/Q2NK3CTT
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%