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PubMed code 17337342

Compile data set for download or QSAR
Found 20 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
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15559
PNG
((2S)-2-[4-({[(2S)-1-[(3R)-3-amino-4-(2,4,5-trifluo...)
Show SMILES CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H32F3N3O5/c1-15(2)25(27(36)37)38-19-7-5-16(6-8-19)14-32-26(35)23-4-3-9-33(23)24(34)12-18(31)10-17-11-21(29)22(30)13-20(17)28/h5-8,11,13,15,18,23,25H,3-4,9-10,12,14,31H2,1-2H3,(H,32,35)(H,36,37)/t18-,23+,25+/m1/s1
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n/an/a 2n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15560
PNG
((2S)-2-[4-({[(2S)-1-[(3R)-3-amino-4-(2,3,4,5,6-pen...)
Show SMILES CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2c(F)c(F)c(F)c(F)c2F)cc1)C(O)=O
Show InChI InChI=1S/C27H30F5N3O5/c1-13(2)25(27(38)39)40-16-7-5-14(6-8-16)12-34-26(37)18-4-3-9-35(18)19(36)11-15(33)10-17-20(28)22(30)24(32)23(31)21(17)29/h5-8,13,15,18,25H,3-4,9-12,33H2,1-2H3,(H,34,37)(H,38,39)/t15-,18+,25+/m1/s1
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n/an/a 8n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15561
PNG
((3R)-3-amino-4-(5-chloro-2-fluorophenyl)-1-[3-(tri...)
Show SMILES N[C@@H](CC(=O)N1CCn2c(C1)nnc2C(F)(F)F)Cc1cc(Cl)ccc1F
Show InChI InChI=1S/C16H16ClF4N5O/c17-10-1-2-12(18)9(5-10)6-11(22)7-14(27)25-3-4-26-13(8-25)23-24-15(26)16(19,20)21/h1-2,5,11H,3-4,6-8,22H2/t11-/m1/s1
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n/an/a 21n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15562
PNG
((2S)-2-[4-({[(2S)-1-[(3R)-3-amino-4-(5-fluoro-2-me...)
Show SMILES CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2cc(F)ccc2C)cc1)C(O)=O
Show InChI InChI=1S/C28H36FN3O5/c1-17(2)26(28(35)36)37-23-10-7-19(8-11-23)16-31-27(34)24-5-4-12-32(24)25(33)15-22(30)14-20-13-21(29)9-6-18(20)3/h6-11,13,17,22,24,26H,4-5,12,14-16,30H2,1-3H3,(H,31,34)(H,35,36)/t22-,24+,26+/m1/s1
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n/an/a 33n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15563
PNG
(2-[4-({[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)but...)
Show SMILES N[C@@H](CC(=O)N1CSC[C@H]1C(=O)NCc1ccc(CC(O)=O)cc1)Cc1ccccc1F
Show InChI InChI=1S/C23H26FN3O4S/c24-19-4-2-1-3-17(19)10-18(25)11-21(28)27-14-32-13-20(27)23(31)26-12-16-7-5-15(6-8-16)9-22(29)30/h1-8,18,20H,9-14,25H2,(H,26,31)(H,29,30)/t18-,20+/m1/s1
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n/an/a 37n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15564
PNG
((3R)-3-amino-1-(1,3-thiazolidin-3-yl)-4-(2,4,5-tri...)
Show SMILES N[C@@H](CC(=O)N1CCSC1)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C13H15F3N2OS/c14-10-6-12(16)11(15)4-8(10)3-9(17)5-13(19)18-1-2-20-7-18/h4,6,9H,1-3,5,7,17H2/t9-/m1/s1
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n/an/a 119n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15565
PNG
(DPP-4 ligand 7 | methyl 2-[4-({[(2S)-1-[(3R)-3-ami...)
Show SMILES COC(=O)Cc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)cc1
Show InChI InChI=1S/C25H30FN3O4/c1-33-24(31)13-17-8-10-18(11-9-17)16-28-25(32)22-7-4-12-29(22)23(30)15-20(27)14-19-5-2-3-6-21(19)26/h2-3,5-6,8-11,20,22H,4,7,12-16,27H2,1H3,(H,28,32)/t20-,22+/m1/s1
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n/an/a 170n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15566
PNG
((3S)-3-{[(3S)-3-fluoropyrrolidin-1-yl]carbonyl}-7-...)
Show SMILES F[C@H]1CCN(C1)C(=O)[C@@H]1Cc2ccc(cc2CN1)-c1cccc(c1)-c1nnn[nH]1
Show InChI InChI=1S/C21H21FN6O/c22-18-6-7-28(12-18)21(29)19-10-15-5-4-14(9-17(15)11-23-19)13-2-1-3-16(8-13)20-24-26-27-25-20/h1-5,8-9,18-19,23H,6-7,10-12H2,(H,24,25,26,27)/t18-,19-/m0/s1
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n/an/a 310n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15567
PNG
((2R,3S)-2-[4-(4-fluorophenyl)phenyl]-N,N,3-trimeth...)
Show SMILES C[C@@H]([C@@H](C(=O)N(C)C)c1ccc(cc1)-c1ccc(F)cc1)C(=O)N1CCOCC1
Show InChI InChI=1S/C23H27FN2O3/c1-16(22(27)26-12-14-29-15-13-26)21(23(28)25(2)3)19-6-4-17(5-7-19)18-8-10-20(24)11-9-18/h4-11,16,21H,12-15H2,1-3H3/t16-,21+/m0/s1
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n/an/a 520n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15568
PNG
((2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N...)
Show SMILES N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)Cc1ccccc1F
Show InChI InChI=1S/C22H26FN3O2/c23-19-10-5-4-9-17(19)13-18(24)14-21(27)26-12-6-11-20(26)22(28)25-15-16-7-2-1-3-8-16/h1-5,7-10,18,20H,6,11-15,24H2,(H,25,28)/t18-,20+/m1/s1
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n/an/a 539n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15569
PNG
((2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N...)
Show SMILES N[C@@H](CC(=O)N1CCC[C@H]1C(=O)NCc1ccc(cc1)C(F)(F)F)Cc1ccccc1F
Show InChI InChI=1S/C23H25F4N3O2/c24-19-5-2-1-4-16(19)12-18(28)13-21(31)30-11-3-6-20(30)22(32)29-14-15-7-9-17(10-8-15)23(25,26)27/h1-2,4-5,7-10,18,20H,3,6,11-14,28H2,(H,29,32)/t18-,20+/m1/s1
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n/an/a 731n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15570
PNG
((3R)-3-amino-4-[2,5-difluoro-4-(methylsulfanyl)phe...)
Show SMILES CSc1cc(F)c(C[C@@H](N)CC(=O)N2CCn3c(C2)nnc3C(F)(F)F)cc1F
Show InChI InChI=1S/C17H18F5N5OS/c1-29-13-7-11(18)9(5-12(13)19)4-10(23)6-15(28)26-2-3-27-14(8-26)24-25-16(27)17(20,21)22/h5,7,10H,2-4,6,8,23H2,1H3/t10-/m1/s1
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n/an/a 780n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15571
PNG
((2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-N...)
Show SMILES COc1cc(CNC(=O)[C@@H]2CCCN2C(=O)C[C@H](N)Cc2ccccc2F)ccc1O
Show InChI InChI=1S/C23H28FN3O4/c1-31-21-11-15(8-9-20(21)28)14-26-23(30)19-7-4-10-27(19)22(29)13-17(25)12-16-5-2-3-6-18(16)24/h2-3,5-6,8-9,11,17,19,28H,4,7,10,12-14,25H2,1H3,(H,26,30)/t17-,19+/m1/s1
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n/an/a 864n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15572
PNG
((2S)-2-amino-1-(3,3-difluoropyrrolidin-1-yl)-2-[(3...)
Show SMILES N[C@@H]([C@@H]1CCN(C1)S(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCC(F)(F)C1
Show InChI InChI=1S/C17H20F5N3O4S/c18-16(19)6-8-24(10-16)15(26)14(23)11-5-7-25(9-11)30(27,28)13-3-1-12(2-4-13)29-17(20,21)22/h1-4,11,14H,5-10,23H2/t11-,14+/m1/s1
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n/an/a 995n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15573
PNG
((3R)-3-amino-1-[4-(4-chlorophenyl)piperazin-1-yl]-...)
Show SMILES N[C@@H](CC(=O)N1CCN(CC1)c1ccc(Cl)cc1)Cc1ccccc1F
Show InChI InChI=1S/C20H23ClFN3O/c21-16-5-7-18(8-6-16)24-9-11-25(12-10-24)20(26)14-17(23)13-15-3-1-2-4-19(15)22/h1-8,17H,9-14,23H2/t17-/m1/s1
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n/an/a 1.25E+3n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15574
PNG
((3R)-3-amino-4-(2,5-difluorophenyl)-1-{4H,5H,6H-py...)
Show SMILES N[C@@H](CC(=O)N1CCn2nccc12)Cc1cc(F)ccc1F
Show InChI InChI=1S/C15H16F2N4O/c16-11-1-2-13(17)10(7-11)8-12(18)9-15(22)20-5-6-21-14(20)3-4-19-21/h1-4,7,12H,5-6,8-9,18H2/t12-/m1/s1
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n/an/a 1.33E+3n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15575
PNG
((3R)-3-amino-4-(3,4-difluorophenyl)-1-[8-(4-fluoro...)
Show SMILES N[C@@H](CC(=O)N1CCn2cc(nc2C1c1ccc(F)cc1)C(F)(F)F)Cc1ccc(F)c(F)c1
Show InChI InChI=1S/C23H20F6N4O/c24-15-4-2-14(3-5-15)21-22-31-19(23(27,28)29)12-32(22)7-8-33(21)20(34)11-16(30)9-13-1-6-17(25)18(26)10-13/h1-6,10,12,16,21H,7-9,11,30H2/t16-,21?/m1/s1
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n/an/a 1.40E+3n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15576
PNG
((2R,3R)-3-amino-2-[4-(4-fluorophenyl)phenyl]-4-[(3...)
Show SMILES CN(C)C(=O)[C@@H]([C@@H](N)C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C22H25F2N3O2/c1-26(2)21(28)19(20(25)22(29)27-12-11-18(24)13-27)16-5-3-14(4-6-16)15-7-9-17(23)10-8-15/h3-10,18-20H,11-13,25H2,1-2H3/t18-,19+,20+/m0/s1
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n/an/a 1.46E+3n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15577
PNG
(2-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-1-...)
Show SMILES N[C@H](Cc1cc(F)c(F)cc1F)C(CC=C)C(=O)N1CCn2c(C1)nnc2C(F)(F)F
Show InChI InChI=1S/C19H19F6N5O/c1-2-3-11(15(26)7-10-6-13(21)14(22)8-12(10)20)17(31)29-4-5-30-16(9-29)27-28-18(30)19(23,24)25/h2,6,8,11,15H,1,3-5,7,9,26H2/t11?,15-/m1/s1
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n/an/a 2.00E+3n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4 (DPP4)


(Homo sapiens (human))
BDBM15578
PNG
((3R)-3-amino-1-{4-[2-(ethenyloxy)acetyl]piperazin-...)
Show SMILES N[C@@H](CC(=O)N1CCN(CC1)C(=O)COC=C)Cc1ccccc1F
Show InChI InChI=1S/C18H24FN3O3/c1-2-25-13-18(24)22-9-7-21(8-10-22)17(23)12-15(20)11-14-5-3-4-6-16(14)19/h2-6,15H,1,7-13,20H2/t15-/m1/s1
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n/an/a 2.21E+3n/an/an/an/a7.537



Merck Research Laboratories



Assay Description
The enzyme activity resulted in the formation of the fluorescent product amidomethylcoumarin (AMC), which was monitored by excitation at 360 nm and m...


Bioorg Med Chem Lett 17: 2404-7 (2007)


Article DOI: 10.1016/j.bmcl.2007.02.040
BindingDB Entry DOI: 10.7270/Q2M906WF
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%