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Compile Data Set for Download or QSAR

Found 14 hits Enz. Inhib. hit(s) with all data for entry = 6732   
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM150239
PNG
(US8980929, Example Compound 7)
Show SMILES Cc1c2CN(Cc2nn1S(=O)(=O)C1(C)CC1)[C@H]1CCO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C22H28F2N4O3S/c1-13-17-11-27(12-20(17)26-28(13)32(29,30)22(2)6-7-22)15-5-8-31-21(19(25)10-15)16-9-14(23)3-4-18(16)24/h3-4,9,15,19,21H,5-8,10-12,25H2,1-2H3/t15-,19-,21+/m0/s1
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n/an/a 0.5n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...


US Patent US8980929 (2015)


BindingDB Entry DOI: 10.7270/Q2MK6BMJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM150234
PNG
(US8980929, Example Compound 2)
Show SMILES N[C@H]1C[C@H](CCO[C@@H]1c1cc(F)ccc1F)N1Cc2cnn(c2C1)-c1ncccn1
Show InChI InChI=1S/C21H22F2N6O/c22-14-2-3-17(23)16(8-14)20-18(24)9-15(4-7-30-20)28-11-13-10-27-29(19(13)12-28)21-25-5-1-6-26-21/h1-3,5-6,8,10,15,18,20H,4,7,9,11-12,24H2/t15-,18-,20+/m0/s1
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n/an/a 2.20n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...


US Patent US8980929 (2015)


BindingDB Entry DOI: 10.7270/Q2MK6BMJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM150233
PNG
(US8980929, Example Compound 1)
Show SMILES CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CCO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C18H22F2N4O3S/c1-28(25,26)24-9-11-8-23(10-17(11)22-24)13-4-5-27-18(16(21)7-13)14-6-12(19)2-3-15(14)20/h2-3,6,9,13,16,18H,4-5,7-8,10,21H2,1H3/t13-,16-,18+/m0/s1
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n/an/a 2.30n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...


US Patent US8980929 (2015)


BindingDB Entry DOI: 10.7270/Q2MK6BMJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM150237
PNG
(US8980929, Example Compound 5)
Show SMILES N[C@H]1C[C@H](CCO[C@@H]1c1cc(F)ccc1F)N1Cc2[nH]nc(C(N)=O)c2C1
Show InChI InChI=1S/C18H21F2N5O2/c19-9-1-2-13(20)11(5-9)17-14(21)6-10(3-4-27-17)25-7-12-15(8-25)23-24-16(12)18(22)26/h1-2,5,10,14,17H,3-4,6-8,21H2,(H2,22,26)(H,23,24)/t10-,14-,17+/m0/s1
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n/an/a 2.60n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...


US Patent US8980929 (2015)


BindingDB Entry DOI: 10.7270/Q2MK6BMJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM150235
PNG
(US8980929, Example Compound 3)
Show SMILES N[C@H]1C[C@H](CCO[C@@H]1c1cc(F)ccc1F)N1Cc2cnn(c2C1)-c1ccccc1
Show InChI InChI=1S/C23H24F2N4O/c24-16-6-7-20(25)19(10-16)23-21(26)11-18(8-9-30-23)28-13-15-12-27-29(22(15)14-28)17-4-2-1-3-5-17/h1-7,10,12,18,21,23H,8-9,11,13-14,26H2/t18-,21-,23+/m0/s1
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n/an/a 3n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...


US Patent US8980929 (2015)


BindingDB Entry DOI: 10.7270/Q2MK6BMJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM150240
PNG
(US8980929, Example Compound 14 | US8980929, Exampl...)
Show SMILES CC1(CC1)S(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CCO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C21H25F3N4O3S/c1-21(3-4-21)32(29,30)28-10-12-9-27(11-19(12)26-28)13-2-5-31-20(18(25)6-13)14-7-16(23)17(24)8-15(14)22/h7-8,10,13,18,20H,2-6,9,11,25H2,1H3/t13-,18-,20+/m0/s1
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n/an/a 4n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...


US Patent US8980929 (2015)


BindingDB Entry DOI: 10.7270/Q2MK6BMJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM150241
PNG
(US8980929, Example Compound 9)
Show SMILES N[C@H]1C[C@H](CCO[C@@H]1c1cc(F)ccc1F)N1Cc2cnc(nc2C1)C1CC1
Show InChI InChI=1S/C21H24F2N4O/c22-14-3-4-17(23)16(7-14)20-18(24)8-15(5-6-28-20)27-10-13-9-25-21(12-1-2-12)26-19(13)11-27/h3-4,7,9,12,15,18,20H,1-2,5-6,8,10-11,24H2/t15-,18-,20+/m0/s1
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n/an/a 4.10n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...


US Patent US8980929 (2015)


BindingDB Entry DOI: 10.7270/Q2MK6BMJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM150238
PNG
(US8980929, Example Compound 6)
Show SMILES N[C@H]1C[C@H](CCO[C@@H]1c1cc(F)ccc1F)N1Cc2cn(nc2C1)S(=O)(=O)C1CC1
Show InChI InChI=1S/C20H24F2N4O3S/c21-13-1-4-17(22)16(7-13)20-18(23)8-14(5-6-29-20)25-9-12-10-26(24-19(12)11-25)30(27,28)15-2-3-15/h1,4,7,10,14-15,18,20H,2-3,5-6,8-9,11,23H2/t14-,18-,20+/m0/s1
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n/an/a 5.80n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...


US Patent US8980929 (2015)


BindingDB Entry DOI: 10.7270/Q2MK6BMJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM150244
PNG
(US8980929, Example Compound 12)
Show SMILES N[C@H]1C[C@H](CCO[C@@H]1c1cc(F)ccc1F)N1Cc2cnn(c2C1)-c1ccc(cn1)C(F)(F)F
Show InChI InChI=1S/C23H22F5N5O/c24-15-2-3-18(25)17(7-15)22-19(29)8-16(5-6-34-22)32-11-13-9-31-33(20(13)12-32)21-4-1-14(10-30-21)23(26,27)28/h1-4,7,9-10,16,19,22H,5-6,8,11-12,29H2/t16-,19-,22+/m0/s1
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n/an/a 5.90n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...


US Patent US8980929 (2015)


BindingDB Entry DOI: 10.7270/Q2MK6BMJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM150245
PNG
(US8980929, Example Compound 13)
Show SMILES CC1(CC1)S(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CCO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H26F2N4O3S/c1-21(5-6-21)31(28,29)27-11-13-10-26(12-19(13)25-27)15-4-7-30-20(18(24)9-15)16-8-14(22)2-3-17(16)23/h2-3,8,11,15,18,20H,4-7,9-10,12,24H2,1H3/t15-,18-,20+/m0/s1
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n/an/a 8.10n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...


US Patent US8980929 (2015)


BindingDB Entry DOI: 10.7270/Q2MK6BMJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM150236
PNG
(US8980929, Example Compound 4)
Show SMILES N[C@H]1C[C@H](CCO[C@@H]1c1cc(F)ccc1F)N1Cc2[nH]nc(C#N)c2C1
Show InChI InChI=1S/C18H19F2N5O/c19-10-1-2-14(20)12(5-10)18-15(22)6-11(3-4-26-18)25-8-13-16(7-21)23-24-17(13)9-25/h1-2,5,11,15,18H,3-4,6,8-9,22H2,(H,23,24)/t11-,15-,18+/m0/s1
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n/an/a 8.5n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...


US Patent US8980929 (2015)


BindingDB Entry DOI: 10.7270/Q2MK6BMJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM150240
PNG
(US8980929, Example Compound 14 | US8980929, Exampl...)
Show SMILES CC1(CC1)S(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CCO[C@@H]([C@@H](N)C1)c1cc(F)c(F)cc1F
Show InChI InChI=1S/C21H25F3N4O3S/c1-21(3-4-21)32(29,30)28-10-12-9-27(11-19(12)26-28)13-2-5-31-20(18(25)6-13)14-7-16(23)17(24)8-15(14)22/h7-8,10,13,18,20H,2-6,9,11,25H2,1H3/t13-,18-,20+/m0/s1
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n/an/a 12.6n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...


US Patent US8980929 (2015)


BindingDB Entry DOI: 10.7270/Q2MK6BMJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM150242
PNG
(US8980929, Example Compound 10)
Show SMILES CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CCS[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C18H22F2N4O2S2/c1-28(25,26)24-9-11-8-23(10-17(11)22-24)13-4-5-27-18(16(21)7-13)14-6-12(19)2-3-15(14)20/h2-3,6,9,13,16,18H,4-5,7-8,10,21H2,1H3/t13-,16-,18+/m0/s1
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n/an/a 14.3n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...


US Patent US8980929 (2015)


BindingDB Entry DOI: 10.7270/Q2MK6BMJ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM150243
PNG
(US8980929, Example Compound 11)
Show SMILES CC(C)(O)Cn1cc2CN(Cc2n1)[C@H]1CCO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H28F2N4O2/c1-21(2,28)12-27-10-13-9-26(11-19(13)25-27)15-5-6-29-20(18(24)8-15)16-7-14(22)3-4-17(16)23/h3-4,7,10,15,18,20,28H,5-6,8-9,11-12,24H2,1-2H3/t15-,18-,20+/m0/s1
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n/an/a 21.1n/an/an/an/a7.5n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
A continuous fluorometric assay is employed with the substrate Gly-Pro-AMC, which is cleaved by DPP-4 to release the fluorescent AMC leaving group. T...


US Patent US8980929 (2015)


BindingDB Entry DOI: 10.7270/Q2MK6BMJ
More data for this
Ligand-Target Pair