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Compile Data Set for Download or QSAR

Found 517 hits with Last Name = 'powles' and Initial = 'm'   
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))		BDBM50228403
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
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n/an/a 0.100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay

ACS Med Chem Lett 7: 498-501 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM119782
PNG
(US8691832, 1)
Show SMILES CC#CCn1c(nc2N3CCN=C3N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N1CCC[C@@H](N)C1 |r,c:11|
Show InChI InChI=1S/C26H29N9O/c1-3-4-13-33-22-23(31-26(33)32-12-7-8-18(27)15-32)34-14-11-28-25(34)35(24(22)36)16-21-29-17(2)19-9-5-6-10-20(19)30-21/h5-6,9-10,18H,7-8,11-16,27H2,1-2H3/t18-/m1/s1
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n/an/a 0.420n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM119786
PNG
(US8691832, 5)
Show SMILES CC#CCn1c(nc2N3CCCN=C3N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N1CCC[C@@H](N)C1 |r,c:12|
Show InChI InChI=1S/C27H31N9O/c1-3-4-14-34-23-24(32-27(34)33-13-7-9-19(28)16-33)35-15-8-12-29-26(35)36(25(23)37)17-22-30-18(2)20-10-5-6-11-21(20)31-22/h5-6,10-11,19H,7-9,12-17,28H2,1-2H3/t19-/m1/s1
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM119788
PNG
(US8691832, 7)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-n1c(nc2-[#7]-3-[#6]-[#6]-[#7]=[#6]-3-[#7](-[#6]-c3nc(-[#6])c4ccccc4n3)-[#6](=O)-c12)-[#7]-1-[#6]-[#6]-[#6]-[#6@@H](-[#7])-[#6]-1 |r,c:12|
Show InChI InChI=1S/C27H33N9O/c1-17(2)10-13-34-23-24(32-27(34)33-12-6-7-19(28)15-33)35-14-11-29-26(35)36(25(23)37)16-22-30-18(3)20-8-4-5-9-21(20)31-22/h4-5,8-10,19H,6-7,11-16,28H2,1-3H3/t19-/m1/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM60417
PNG
(US9051329, Example 1)
Show SMILES CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O |r|
Show InChI InChI=1S/C21H21FN8O2/c1-27-16(31)11-30-19(32)17-18(25-20(27)30)26-21(28-6-2-3-15(24)10-28)29(17)9-13-7-14(22)5-4-12(13)8-23/h4-5,7,15H,2-3,6,9-11,24H2,1H3/t15-/m1/s1
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n/an/a 1.70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay

ACS Med Chem Lett 7: 498-501 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499796
PNG
(CHEMBL3742110)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(NC)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:34|
Show InChI InChI=1S/C38H64N6O4/c1-22(2)24(5)33(6)16-17-35(8)25-12-13-28-34(7)19-47-21-38(28,26(25)14-15-36(35,9)29(33)31(45)46)18-27(44-42-32(39)41-43-44)30(34)48-20-37(10,40-11)23(3)4/h14,22-25,27-30,40H,12-13,15-21H2,1-11H3,(H2,39,42)(H,45,46)/t24-,25+,27-,28+,29-,30+,33-,34?,35-,36+,37+,38+/m1/s1
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n/an/a 2.99n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499806
PNG
(CHEMBL3740011)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(N)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:33|
Show InChI InChI=1S/C37H62N6O4/c1-21(2)23(5)32(6)15-16-34(8)24-11-12-27-33(7)18-46-20-37(27,25(24)13-14-35(34,9)28(32)30(44)45)17-26(43-41-31(38)40-42-43)29(33)47-19-36(10,39)22(3)4/h13,21-24,26-29H,11-12,14-20,39H2,1-10H3,(H2,38,41)(H,44,45)/t23-,24+,26-,27+,28-,29+,32-,33?,34-,35+,36+,37+/m1/s1
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n/an/a 3.05n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50534235
PNG
(CHEMBL4464819)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(CC(=O)C4CC4)c3C2=O)nc2ccccc12 |r,t:6|
Show InChI InChI=1S/C27H31N9O2/c1-16-19-6-2-3-7-20(19)31-22(30-16)15-36-25(38)23-24(34-12-10-29-26(34)36)32-27(33-11-4-5-18(28)13-33)35(23)14-21(37)17-8-9-17/h2-3,6-7,17-18H,4-5,8-15,28H2,1H3/t18-/m1/s1
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n/an/a 4.40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499797
PNG
(CHEMBL3742052)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(NCC)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:35|
Show InChI InChI=1S/C39H66N6O4/c1-12-41-38(11,24(4)5)21-49-31-28(45-43-33(40)42-44-45)19-39-22-48-20-35(31,8)29(39)14-13-26-27(39)15-16-37(10)30(32(46)47)34(7,25(6)23(2)3)17-18-36(26,37)9/h15,23-26,28-31,41H,12-14,16-22H2,1-11H3,(H2,40,43)(H,46,47)/t25-,26+,28-,29+,30-,31+,34-,35?,36-,37+,38+,39+/m1/s1
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n/an/a 7.32n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM16285
PNG
(2-({6-[(3R)-3-aminopiperidin-1-yl]-3-methyl-2,4-di...)
Show SMILES Cn1c(=O)cc(N2CCC[C@@H](N)C2)n(Cc2ccccc2C#N)c1=O |r|
Show InChI InChI=1S/C18H21N5O2/c1-21-17(24)9-16(22-8-4-7-15(20)12-22)23(18(21)25)11-14-6-3-2-5-13(14)10-19/h2-3,5-6,9,15H,4,7-8,11-12,20H2,1H3/t15-/m1/s1
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n/an/a 7.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay

ACS Med Chem Lett 7: 498-501 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM119791
PNG
(US8691832, 10)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(CC4CC4)c3C2=O)nc2ccccc12 |r,t:6|
Show InChI InChI=1S/C26H31N9O/c1-16-19-6-2-3-7-20(19)30-21(29-16)15-35-24(36)22-23(33-12-10-28-25(33)35)31-26(34(22)13-17-8-9-17)32-11-4-5-18(27)14-32/h2-3,6-7,17-18H,4-5,8-15,27H2,1H3/t18-/m1/s1
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n/an/a 8.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM119796
PNG
(US8691832, 15)
Show SMILES CC#CCn1c(nc2N3CCN=C3N(Cc3ccccc3C#N)C(=O)c12)N1CCC[C@@H](N)C1 |r,c:11|
Show InChI InChI=1S/C24H26N8O/c1-2-3-12-30-20-21(28-24(30)29-11-6-9-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-5-4-7-17(18)14-25/h4-5,7-8,19H,6,9-13,15-16,26H2,1H3/t19-/m1/s1
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n/an/a 9.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499793
PNG
(CHEMBL3739474)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@@H](OC(C)=O)[C@@H]4OC[C@](C)(N)C(C)C)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:30|
Show InChI InChI=1S/C38H63NO6/c1-22(2)24(5)33(7)16-17-35(9)26-12-13-29-34(8)19-43-21-38(29,27(26)14-15-36(35,10)30(33)32(41)42)18-28(45-25(6)40)31(34)44-20-37(11,39)23(3)4/h14,22-24,26,28-31H,12-13,15-21,39H2,1-11H3,(H,41,42)/t24-,26+,28-,29+,30-,31+,33-,34?,35-,36+,37+,38+/m1/s1
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n/an/a 9.53n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50534237
PNG
(CHEMBL4568895)
Show SMILES CC#CCn1c(nc2N3CCN=C3N(Cc3ccc(cc3)C#N)C(=O)c12)N1CCC[C@@H](N)C1 |r,c:11|
Show InChI InChI=1S/C24H26N8O/c1-2-3-12-30-20-21(28-24(30)29-11-4-5-19(26)16-29)31-13-10-27-23(31)32(22(20)33)15-18-8-6-17(14-25)7-9-18/h6-9,19H,4-5,10-13,15-16,26H2,1H3/t19-/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50534238
PNG
(CHEMBL4516443)
Show SMILES CC#CCn1c(nc2N3CCN=C3N(Cc3cccc(c3)C#N)C(=O)c12)N1CCC[C@@H](N)C1 |r,c:11|
Show InChI InChI=1S/C24H26N8O/c1-2-3-11-30-20-21(28-24(30)29-10-5-8-19(26)16-29)31-12-9-27-23(31)32(22(20)33)15-18-7-4-6-17(13-18)14-25/h4,6-7,13,19H,5,8-12,15-16,26H2,1H3/t19-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM162377
PNG
(US9051329, Example 2)
Show SMILES CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3ccccc3C#N)c1c2=O |r|
Show InChI InChI=1S/C21H22N8O2/c1-26-16(30)12-29-19(31)17-18(24-20(26)29)25-21(27-8-4-7-15(23)11-27)28(17)10-14-6-3-2-5-13(14)9-22/h2-3,5-6,15H,4,7-8,10-12,23H2,1H3/t15-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay

ACS Med Chem Lett 7: 498-501 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM162383
PNG
(US9051329, Example 8)
Show SMILES CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C(F)(F)F)c1c2=O |r|
Show InChI InChI=1S/C22H23F4N7O2/c1-2-31-16(34)11-33-19(35)17-18(29-21(31)33)28-20(30-7-3-4-14(27)10-30)32(17)9-12-8-13(23)5-6-15(12)22(24,25)26/h5-6,8,14H,2-4,7,9-11,27H2,1H3/t14-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay

ACS Med Chem Lett 7: 498-501 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499808
PNG
(CHEMBL3741296)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(NCCC)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:36|
Show InChI InChI=1S/C40H68N6O4/c1-12-19-42-39(11,25(4)5)22-50-32-29(46-44-34(41)43-45-46)20-40-23-49-21-36(32,8)30(40)14-13-27-28(40)15-16-38(10)31(33(47)48)35(7,26(6)24(2)3)17-18-37(27,38)9/h15,24-27,29-32,42H,12-14,16-23H2,1-11H3,(H2,41,44)(H,47,48)/t26-,27+,29-,30+,31-,32+,35-,36?,37-,38+,39+,40+/m1/s1
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n/an/a 11.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499809
PNG
(CHEMBL3741220)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@@](C)(C(C)C)N(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:35|
Show InChI InChI=1S/C39H66N6O4/c1-23(2)25(5)34(6)17-18-36(8)26-13-14-29-35(7)20-48-22-39(29,27(26)15-16-37(36,9)30(34)32(46)47)19-28(45-42-33(40)41-43-45)31(35)49-21-38(10,24(3)4)44(11)12/h15,23-26,28-31H,13-14,16-22H2,1-12H3,(H2,40,42)(H,46,47)/t25-,26+,28-,29+,30-,31+,34-,35?,36-,37+,38+,39+/m1/s1
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n/an/a 13.2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50177780
PNG
(CHEMBL3813856)
Show SMILES CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C#N)c1c2=O |r|
Show InChI InChI=1S/C22H23FN8O2/c1-2-29-17(32)12-31-20(33)18-19(27-22(29)31)26-21(28-7-3-4-16(25)11-28)30(18)10-14-8-15(23)6-5-13(14)9-24/h5-6,8,16H,2-4,7,10-12,25H2,1H3/t16-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay

ACS Med Chem Lett 7: 498-501 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM119798
PNG
(US8691832, 17)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(CC4CC4(F)F)c3C2=O)nc2ccccc12 |r,t:6|
Show InChI InChI=1S/C26H29F2N9O/c1-15-18-6-2-3-7-19(18)32-20(31-15)14-37-23(38)21-22(35-10-8-30-24(35)37)33-25(34-9-4-5-17(29)13-34)36(21)12-16-11-26(16,27)28/h2-3,6-7,16-17H,4-5,8-14,29H2,1H3/t16?,17-/m1/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499807
PNG
(CHEMBL3740280)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(NCCCC)C(C)C)n3nnc(N)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:37|
Show InChI InChI=1S/C41H70N6O4/c1-12-13-20-43-40(11,26(4)5)23-51-33-30(47-45-35(42)44-46-47)21-41-24-50-22-37(33,8)31(41)15-14-28-29(41)16-17-39(10)32(34(48)49)36(7,27(6)25(2)3)18-19-38(28,39)9/h16,25-28,30-33,43H,12-15,17-24H2,1-11H3,(H2,42,45)(H,48,49)/t27-,28+,30-,31+,32-,33+,36-,37?,38-,39+,40+,41+/m1/s1
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n/an/a 14.1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM119789
PNG
(US8691832, 8)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(Cc4cccc(F)c4)c3C2=O)nc2ccccc12 |r,t:6|
Show InChI InChI=1S/C29H30FN9O/c1-18-22-9-2-3-10-23(22)34-24(33-18)17-39-27(40)25-26(37-13-11-32-28(37)39)35-29(36-12-5-8-21(31)16-36)38(25)15-19-6-4-7-20(30)14-19/h2-4,6-7,9-10,14,21H,5,8,11-13,15-17,31H2,1H3/t21-/m1/s1
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n/an/a 19n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499799
PNG
(CHEMBL3741985)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@@H](OC(C)=O)[C@@H]4OC[C@@](C)(N)C(C)C)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:30|
Show InChI InChI=1S/C38H63NO6/c1-22(2)24(5)33(7)16-17-35(9)26-12-13-29-34(8)19-43-21-38(29,27(26)14-15-36(35,10)30(33)32(41)42)18-28(45-25(6)40)31(34)44-20-37(11,39)23(3)4/h14,22-24,26,28-31H,12-13,15-21,39H2,1-11H3,(H,41,42)/t24-,26+,28-,29+,30-,31+,33-,34?,35-,36+,37-,38+/m1/s1
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n/an/a 22.2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499794
PNG
(CHEMBL3741163)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(N)C(C)C)n3nnc(C)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:33|
Show InChI InChI=1S/C38H63N5O4/c1-22(2)24(5)33(7)16-17-35(9)26-12-13-29-34(8)19-46-21-38(29,27(26)14-15-36(35,10)30(33)32(44)45)18-28(43-41-25(6)40-42-43)31(34)47-20-37(11,39)23(3)4/h14,22-24,26,28-31H,12-13,15-21,39H2,1-11H3,(H,44,45)/t24-,26+,28-,29+,30-,31+,33-,34?,35-,36+,37+,38+/m1/s1
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n/an/a 24.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM162376
PNG
(US9051329, Example 1 | US9051329, Example 4)
Show SMILES CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3C(F)(F)F)c1c2=O |r|
Show InChI InChI=1S/C21H21F4N7O2/c1-29-15(33)10-32-18(34)16-17(27-19(29)32)28-20(30-6-2-3-13(26)9-30)31(16)8-11-7-12(22)4-5-14(11)21(23,24)25/h4-5,7,13H,2-3,6,8-10,26H2,1H3/t13-/m1/s1
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay

ACS Med Chem Lett 7: 498-501 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50534236
PNG
(CHEMBL4563476)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(Cc4cc(F)cs4)c3C2=O)nc2ccccc12 |r,t:6|
Show InChI InChI=1S/C27H28FN9OS/c1-16-20-6-2-3-7-21(20)32-22(31-16)14-37-25(38)23-24(35-10-8-30-26(35)37)33-27(34-9-4-5-18(29)12-34)36(23)13-19-11-17(28)15-39-19/h2-3,6-7,11,15,18H,4-5,8-10,12-14,29H2,1H3/t18-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM119799
PNG
(US8691832, 18)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(CC4CCC4)c3C2=O)nc2ccccc12 |r,t:6|
Show InChI InChI=1S/C27H33N9O/c1-17-20-9-2-3-10-21(20)31-22(30-17)16-36-25(37)23-24(34-13-11-29-26(34)36)32-27(33-12-5-8-19(28)15-33)35(23)14-18-6-4-7-18/h2-3,9-10,18-19H,4-8,11-16,28H2,1H3/t19-/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM119790
PNG
(US8691832, 9)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4)c3C2=O)nc2ccccc12 |r,t:6|
Show InChI InChI=1S/C29H31N9O/c1-19-22-11-5-6-12-23(22)33-24(32-19)18-38-27(39)25-26(36-15-13-31-28(36)38)34-29(35-14-7-10-21(30)17-35)37(25)16-20-8-3-2-4-9-20/h2-6,8-9,11-12,21H,7,10,13-18,30H2,1H3/t21-/m1/s1
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n/an/a 32n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM119792
PNG
(US8691832, 11)
Show SMILES COc1ccc(CN2C(=O)c3c(nc(N4CCC[C@@H](N)C4)n3CC#CC)N3CCCN=C23)cc1 |r,t:32|
Show InChI InChI=1S/C25H31N7O2/c1-3-4-14-30-21-22(28-25(30)29-13-5-7-19(26)17-29)31-15-6-12-27-24(31)32(23(21)33)16-18-8-10-20(34-2)11-9-18/h8-11,19H,5-7,12-17,26H2,1-2H3/t19-/m1/s1
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n/an/a 39n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM119794
PNG
(US8691832, 13)
Show SMILES CC#CCn1c(nc2N3CCCN=C3N(Cc3cccc4ccccc34)C(=O)c12)N1CCC[C@@H](N)C1 |r,c:12|
Show InChI InChI=1S/C28H31N7O/c1-2-3-16-33-24-25(31-28(33)32-15-7-12-22(29)19-32)34-17-8-14-30-27(34)35(26(24)36)18-21-11-6-10-20-9-4-5-13-23(20)21/h4-6,9-11,13,22H,7-8,12,14-19,29H2,1H3/t22-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM119784
PNG
(US8691832, 3)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(Cc4cc(F)ccc4F)c3C2=O)nc2ccccc12 |r,t:6|
Show InChI InChI=1S/C29H29F2N9O/c1-17-21-6-2-3-7-23(21)35-24(34-17)16-40-27(41)25-26(38-12-10-33-28(38)40)36-29(37-11-4-5-20(32)15-37)39(25)14-18-13-19(30)8-9-22(18)31/h2-3,6-9,13,20H,4-5,10-12,14-16,32H2,1H3/t20-/m1/s1
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n/an/a 44n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499811
PNG
(CHEMBL3742174)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(N)C(C)C)n3nnnc3N)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:33|
Show InChI InChI=1S/C37H62N6O4/c1-21(2)23(5)32(6)15-16-34(8)24-11-12-27-33(7)18-46-20-37(27,25(24)13-14-35(34,9)28(32)30(44)45)17-26(43-31(38)40-41-42-43)29(33)47-19-36(10,39)22(3)4/h13,21-24,26-29H,11-12,14-20,39H2,1-10H3,(H,44,45)(H2,38,40,42)/t23-,24+,26-,27+,28-,29+,32-,33?,34-,35+,36+,37+/m1/s1
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n/an/a 56.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Rattus norvegicus)		BDBM50228403
PNG
((R)-8-(3-aminopiperidin-1-yl)-7-(but-2-ynyl)-3-met...)
Show SMILES CC#CCn1c(nc2n(C)c(=O)n(Cc3nc(C)c4ccccc4n3)c(=O)c12)N1CCC[C@@H](N)C1
Show InChI InChI=1S/C25H28N8O2/c1-4-5-13-32-21-22(29-24(32)31-12-8-9-17(26)14-31)30(3)25(35)33(23(21)34)15-20-27-16(2)18-10-6-7-11-19(18)28-20/h6-7,10-11,17H,8-9,12-15,26H2,1-3H3/t17-/m1/s1
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n/an/a 71n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) preincubated for 20 mins followed by Nle-Pro-AMC addition measured for 40 mins by continuous fluorescence assay

ACS Med Chem Lett 7: 498-501 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499805
PNG
(CHEMBL3741171)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(N)C(C)C)n3nnnc3C)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:33|
Show InChI InChI=1S/C38H63N5O4/c1-22(2)24(5)33(7)16-17-35(9)26-12-13-29-34(8)19-46-21-38(29,27(26)14-15-36(35,10)30(33)32(44)45)18-28(43-25(6)40-41-42-43)31(34)47-20-37(11,39)23(3)4/h14,22-24,26,28-31H,12-13,15-21,39H2,1-11H3,(H,44,45)/t24-,26+,28-,29+,30-,31+,33-,34?,35-,36+,37+,38+/m1/s1
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n/an/a 71.9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499792
PNG
(CHEMBL3739756)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@@H](OC(C)=O)[C@@H]4OCC(C)(C)N)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:28|
Show InChI InChI=1S/C36H59NO6/c1-21(2)22(3)32(7)15-16-34(9)24-11-12-27-33(8)19-41-20-36(27,25(24)13-14-35(34,10)28(32)30(39)40)17-26(43-23(4)38)29(33)42-18-31(5,6)37/h13,21-22,24,26-29H,11-12,14-20,37H2,1-10H3,(H,39,40)/t22-,24+,26-,27+,28-,29+,32-,33?,34-,35+,36+/m1/s1
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n/an/a 74.8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499810
PNG
(CHEMBL3741086)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(N)C(C)C)n3nnnc3NC(C)=O)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:36|
Show InChI InChI=1S/C39H64N6O5/c1-22(2)24(5)34(7)16-17-36(9)26-12-13-29-35(8)19-49-21-39(29,27(26)14-15-37(36,10)30(34)32(47)48)18-28(31(35)50-20-38(11,40)23(3)4)45-33(41-25(6)46)42-43-44-45/h14,22-24,26,28-31H,12-13,15-21,40H2,1-11H3,(H,47,48)(H,41,42,44,46)/t24-,26+,28-,29+,30-,31+,34-,35?,36-,37+,38+,39+/m1/s1
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n/an/a 81.8n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499804
PNG
(CHEMBL3740861)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@@H](OC(C)=O)[C@@H]4OCCN)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:26|
Show InChI InChI=1S/C34H55NO6/c1-20(2)21(3)30(5)13-14-32(7)23-9-10-26-31(6)18-39-19-34(26,17-25(41-22(4)36)28(31)40-16-15-35)24(23)11-12-33(32,8)27(30)29(37)38/h11,20-21,23,25-28H,9-10,12-19,35H2,1-8H3,(H,37,38)/t21-,23+,25-,26+,27-,28+,30-,31?,32-,33+,34+/m1/s1
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n/an/a 81.9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM119800
PNG
(US8691832, 19)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(Cc4ccccc4C#N)c3C2=O)nc2ccccc12 |r,t:6|
Show InChI InChI=1S/C30H30N10O/c1-19-23-10-4-5-11-24(23)35-25(34-19)18-40-28(41)26-27(38-14-12-33-29(38)40)36-30(37-13-6-9-22(32)17-37)39(26)16-21-8-3-2-7-20(21)15-31/h2-5,7-8,10-11,22H,6,9,12-14,16-18,32H2,1H3/t22-/m1/s1
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n/an/a 82n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499795
PNG
(CHEMBL3740165)
Show SMILES [H][C@]12CC[C@@]3([H])C4(C)COC[C@@]3(C[C@H]([C@@H]4OC[C@](C)(N)C(C)C)n3nnc(NC(C)=O)n3)C1=CC[C@@]1(C)[C@H](C(O)=O)[C@](C)(CC[C@]21C)[C@H](C)C(C)C |r,c:36|
Show InChI InChI=1S/C39H64N6O5/c1-22(2)24(5)34(7)16-17-36(9)26-12-13-29-35(8)19-49-21-39(29,27(26)14-15-37(36,10)30(34)32(47)48)18-28(31(35)50-20-38(11,40)23(3)4)45-43-33(42-44-45)41-25(6)46/h14,22-24,26,28-31H,12-13,15-21,40H2,1-11H3,(H,47,48)(H,41,43,46)/t24-,26+,28-,29+,30-,31+,34-,35?,36-,37+,38+,39+/m1/s1
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n/an/a 86.1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499787
PNG
(CHEMBL3740212)
Show SMILES [H][C@@]1(O[C@H]2[C@@H](C[C@@]34COCC2(C)[C@]3([H])CC[C@@]2([H])C4=CC[C@@]3(C)[C@H](C(O)=O)[C@](C)(CC[C@]23C)[C@H](C)C(C)C)OC(C)=O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:21|
Show InChI InChI=1S/C38H60O11/c1-19(2)20(3)34(5)13-14-36(7)22-9-10-26-35(6)17-46-18-38(26,23(22)11-12-37(36,8)30(34)32(44)45)15-24(47-21(4)40)31(35)49-33-29(43)28(42)27(41)25(16-39)48-33/h11,19-20,22,24-31,33,39,41-43H,9-10,12-18H2,1-8H3,(H,44,45)/t20-,22+,24-,25-,26+,27-,28+,29-,30-,31+,33+,34-,35?,36-,37+,38+/m1/s1
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n/an/a 86.6n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Rattus norvegicus)		BDBM50534235
PNG
(CHEMBL4464819)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(CC(=O)C4CC4)c3C2=O)nc2ccccc12 |r,t:6|
Show InChI InChI=1S/C27H31N9O2/c1-16-19-6-2-3-7-20(19)31-22(30-16)15-36-25(38)23-24(34-12-10-29-26(34)36)32-27(33-11-4-5-18(28)13-33)35(23)14-21(37)17-8-9-17/h2-3,6-7,17-18H,4-5,8-15,28H2,1H3/t18-/m1/s1
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n/an/a 107n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM162380
PNG
(US9051329, Example 5)
Show SMILES CC#CCn1c(nc2nc3N(C)C(=O)Cn3c(=O)c12)N1CCC[C@@H](N)C1 |r|
Show InChI InChI=1S/C17H21N7O2/c1-3-4-8-23-13-14(20-17(23)22-7-5-6-11(18)9-22)19-16-21(2)12(25)10-24(16)15(13)26/h11H,5-10,18H2,1-2H3/t11-/m1/s1
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n/an/a 123n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay

ACS Med Chem Lett 7: 498-501 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM162378
PNG
(US9051329, Example 3)
Show SMILES CN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3F)c1c2=O |r|
Show InChI InChI=1S/C20H21F2N7O2/c1-26-15(30)10-29-18(31)16-17(24-19(26)29)25-20(27-6-2-3-13(23)9-27)28(16)8-11-7-12(21)4-5-14(11)22/h4-5,7,13H,2-3,6,8-10,23H2,1H3/t13-/m1/s1
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n/an/a 156n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human DPP4 preincubated for 30 mins followed by Gly-Pro-AMC addition measured for 50 mins by continuous fluorescence assay

ACS Med Chem Lett 7: 498-501 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00027
BindingDB Entry DOI: 10.7270/Q2CN75SM
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Rattus norvegicus)		BDBM119786
PNG
(US8691832, 5)
Show SMILES CC#CCn1c(nc2N3CCCN=C3N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N1CCC[C@@H](N)C1 |r,c:12|
Show InChI InChI=1S/C27H31N9O/c1-3-4-14-34-23-24(32-27(34)33-13-7-9-19(28)16-33)35-15-8-12-29-26(35)36(25(23)37)17-22-30-18(2)20-10-5-6-11-21(20)31-22/h5-6,10-11,19H,7-9,12-17,28H2,1-2H3/t19-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
1,3-beta-D-glucan synthase catalytic subunit


(Candida albicans)		BDBM50499801
PNG
(CHEMBL3740840)
Show SMILES [H][C@@]1(O[C@H]2[C@@H](C[C@@]34COCC2(C)[C@]3([H])CC[C@@]2([H])C4=CC[C@@]3(C)[C@H](C(O)=O)[C@](C)(CC[C@]23C)[C@H](C)C(C)C)n2cncn2)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O |r,t:21|
Show InChI InChI=1S/C38H59N3O9/c1-20(2)21(3)34(4)12-13-36(6)22-8-9-26-35(5)16-48-17-38(26,23(22)10-11-37(36,7)30(34)32(46)47)14-24(41-19-39-18-40-41)31(35)50-33-29(45)28(44)27(43)25(15-42)49-33/h10,18-22,24-31,33,42-45H,8-9,11-17H2,1-7H3,(H,46,47)/t21-,22+,24-,25-,26+,27-,28+,29-,30-,31+,33+,34-,35?,36-,37+,38+/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of UDP-[3H]glucose from beta-1,3-glucan synthase in Candida albicans MY1055 microsomal membranes incubated for 2 hrs

Bioorg Med Chem Lett 25: 5813-8 (2015)


Article DOI: 10.1016/j.bmcl.2015.10.011
BindingDB Entry DOI: 10.7270/Q2DF6V64
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Rattus norvegicus)		BDBM119782
PNG
(US8691832, 1)
Show SMILES CC#CCn1c(nc2N3CCN=C3N(Cc3nc(C)c4ccccc4n3)C(=O)c12)N1CCC[C@@H](N)C1 |r,c:11|
Show InChI InChI=1S/C26H29N9O/c1-3-4-13-33-22-23(31-26(33)32-12-7-8-18(27)15-32)34-14-11-28-25(34)35(24(22)36)16-21-29-17(2)19-9-5-6-10-20(19)30-21/h5-6,9-10,18H,7-8,11-16,27H2,1-2H3/t18-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of FAP (unknown origin) using Nle-Pro-AMC as substrate preincubated for 20 mins followed by substrate addition measured after 40 mins by f...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50534233
PNG
(CHEMBL4591675)
Show SMILES CC#CCn1c(nc2n3CCCN(CC(=O)c4ccccc4)c3nc(=O)c12)N1CCC[C@@H](N)C1 |r|
Show InChI InChI=1S/C25H29N7O2/c1-2-3-14-31-21-22(27-24(31)29-12-7-11-19(26)16-29)32-15-8-13-30(25(32)28-23(21)34)17-20(33)18-9-5-4-6-10-18/h4-6,9-10,19H,7-8,11-17,26H2,1H3/t19-/m1/s1
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50534239
PNG
(CHEMBL4537708)
Show SMILES CC#CCn1c(nc2n3CCCN(Cc4cccc5ccccc45)c3nc(=O)c12)N1CCC[C@@H](N)C1 |r|
Show InChI InChI=1S/C28H31N7O/c1-2-3-16-34-24-25(30-27(34)33-14-7-12-22(29)19-33)35-17-8-15-32(28(35)31-26(24)36)18-21-11-6-10-20-9-4-5-13-23(20)21/h4-6,9-11,13,22H,7-8,12,14-19,29H2,1H3/t22-/m1/s1
PDB
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n/an/a 483n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50534240
PNG
(CHEMBL4443070)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(CC#N)c3C2=O)nc2ccccc12 |r,t:6|
Show InChI InChI=1S/C24H26N10O/c1-15-17-6-2-3-7-18(17)29-19(28-15)14-34-22(35)20-21(33-12-9-27-23(33)34)30-24(32(20)11-8-25)31-10-4-5-16(26)13-31/h2-3,6-7,16H,4-5,9-14,26H2,1H3/t16-/m1/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 538n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 50 mins by ...

Bioorg Med Chem 24: 5534-5545 (2016)


Article DOI: 10.1016/j.bmc.2016.09.007
BindingDB Entry DOI: 10.7270/Q2GX4G2G
More data for this
Ligand-Target Pair
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