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Compile Data Set for Download or QSAR

Found 397 hits with Last Name = 'powles' and Initial = 'ma'   
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)
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
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
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))		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
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))		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))		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
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
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))		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))		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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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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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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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
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
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
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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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
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
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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))		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
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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))		BDBM119787
PNG
(US8691832, 6)
Show SMILES Cc1nc(CN2C3=NCCN3c3nc(N4CCC[C@@H](N)C4)n(C)c3C2=O)nc2ccccc12 |r,t:6|
Show InChI InChI=1S/C23H27N9O/c1-14-16-7-3-4-8-17(16)27-18(26-14)13-32-21(33)19-20(31-11-9-25-22(31)32)28-23(29(19)2)30-10-5-6-15(24)12-30/h3-4,7-8,15H,5-6,9-13,24H2,1-2H3/t15-/m1/s1
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n/an/a 539n/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))		BDBM162382
PNG
(US9051329, Example 7)
Show SMILES CCN1C(=O)Cn2c1nc1nc(N3CCC[C@@H](N)C3)n(Cc3cc(F)ccc3F)c1c2=O |r|
Show InChI InChI=1S/C21H23F2N7O2/c1-2-28-16(31)11-30-19(32)17-18(26-21(28)30)25-20(27-7-3-4-14(24)10-27)29(17)9-12-8-13(22)5-6-15(12)23/h5-6,8,14H,2-4,7,9-11,24H2,1H3/t14-/m1/s1
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n/an/a 625n/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)		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 755n/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))		BDBM50534230
PNG
(CHEMBL4465057)
Show SMILES COc1ccc(CN2CCCn3c2nc(=O)c2n(CC#CC)c(nc32)N2CCC[C@@H](N)C2)cc1 |r|
Show InChI InChI=1S/C25H31N7O2/c1-3-4-14-31-21-22(27-24(31)30-12-5-7-19(26)17-30)32-15-6-13-29(25(32)28-23(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 790n/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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50201607
PNG
(CHEMBL3905835)
Show SMILES Cc1nccn1-c1ccc(cc1)-c1cn(CC(=O)Nc2cccc(Cl)c2Cl)nn1
Show InChI InChI=1S/C20H16Cl2N6O/c1-13-23-9-10-28(13)15-7-5-14(6-8-15)18-11-27(26-25-18)12-19(29)24-17-4-2-3-16(21)20(17)22/h2-11H,12H2,1H3,(H,24,29)
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n/an/a 2.20E+3n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of human ERG

ACS Med Chem Lett 7: 1107-1111 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00314
BindingDB Entry DOI: 10.7270/Q2ZC84V0
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Rattus norvegicus)		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 3.05E+3n/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
Acyl-protein thioesterase 1


(Rattus norvegicus)		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 3.12E+3n/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
Cytochrome P450 3A4


(Homo sapiens (Human))		BDBM50203652
PNG
(CHEMBL3909872)
Show SMILES Cc1cc(cc(C)c1OCCCC(O)=O)-c1cc(OC(F)(F)F)ccc1Cl
Show InChI InChI=1S/C19H18ClF3O4/c1-11-8-13(9-12(2)18(11)26-7-3-4-17(24)25)15-10-14(5-6-16(15)20)27-19(21,22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)
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n/an/a 3.28E+3n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)

Bioorg Med Chem Lett 26: 5724-5728 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.054
BindingDB Entry DOI: 10.7270/Q24Q7WZ2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50201575
PNG
(CHEMBL3903475)
Show SMILES Cc1cn(cn1)-c1ccc(cc1F)-c1cn(CC(=O)Nc2cccc(Cl)c2Cl)nn1
Show InChI InChI=1S/C20H15Cl2FN6O/c1-12-8-28(11-24-12)18-6-5-13(7-15(18)23)17-9-29(27-26-17)10-19(30)25-16-4-2-3-14(21)20(16)22/h2-9,11H,10H2,1H3,(H,25,30)
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n/an/a 3.40E+3n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of human ERG

ACS Med Chem Lett 7: 1107-1111 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00314
BindingDB Entry DOI: 10.7270/Q2ZC84V0
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))		BDBM50534231
PNG
(CHEMBL4557196)
Show SMILES CC#CCn1c(nc2n3CCCN(Cc4nc(C)c5ccccc5n4)c3nc(=O)c12)N1CCC[C@@H](N)C1 |r|
Show InChI InChI=1S/C27H31N9O/c1-3-4-14-35-23-24(31-26(35)33-12-7-9-19(28)16-33)36-15-8-13-34(27(36)32-25(23)37)17-22-29-18(2)20-10-5-6-11-21(20)30-22/h5-6,10-11,19H,7-9,12-17,28H2,1-2H3/t19-/m1/s1
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n/an/a 4.38E+3n/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		3D
3D Structure (crystal)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))		BDBM50201572
PNG
(CHEMBL3965469)
Show SMILES Cc1nccn1-c1ccc(cn1)-c1cn(CC(=O)Nc2cccc(Cl)c2Cl)nn1
Show InChI InChI=1S/C19H15Cl2N7O/c1-12-22-7-8-28(12)17-6-5-13(9-23-17)16-10-27(26-25-16)11-18(29)24-15-4-2-3-14(20)19(15)21/h2-10H,11H2,1H3,(H,24,29)
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n/an/a 4.50E+3n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of human ERG

ACS Med Chem Lett 7: 1107-1111 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00314
BindingDB Entry DOI: 10.7270/Q2ZC84V0
More data for this
Ligand-Target Pair
Acyl-protein thioesterase 1


(Rattus norvegicus)		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 4.62E+3n/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
Acyl-protein thioesterase 1


(Rattus norvegicus)		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 4.64E+3n/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))		BDBM119793
PNG
(US8691832, 12)
Show SMILES CC#CCn1c(nc2N3CCCN=C3NC(=O)c12)N1CCC[C@@H](N)C1 |r,c:12|
Show InChI InChI=1S/C17H23N7O/c1-2-3-9-23-13-14(20-17(23)22-8-4-6-12(18)11-22)24-10-5-7-19-16(24)21-15(13)25/h12H,4-11,18H2,1H3,(H,19,21,25)/t12-/m1/s1
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n/an/a 6.11E+3n/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
Acyl-protein thioesterase 1


(Rattus norvegicus)		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 7.30E+3n/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
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))		BDBM50203652
PNG
(CHEMBL3909872)
Show SMILES Cc1cc(cc(C)c1OCCCC(O)=O)-c1cc(OC(F)(F)F)ccc1Cl
Show InChI InChI=1S/C19H18ClF3O4/c1-11-8-13(9-12(2)18(11)26-7-3-4-17(24)25)15-10-14(5-6-16(15)20)27-19(21,22)23/h5-6,8-10H,3-4,7H2,1-2H3,(H,24,25)
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n/an/a 9.13E+3n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of Nav1.5 (unknown origin)

Bioorg Med Chem Lett 26: 5724-5728 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.054
BindingDB Entry DOI: 10.7270/Q24Q7WZ2
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))		BDBM50201607
PNG
(CHEMBL3905835)
Show SMILES Cc1nccn1-c1ccc(cc1)-c1cn(CC(=O)Nc2cccc(Cl)c2Cl)nn1
Show InChI InChI=1S/C20H16Cl2N6O/c1-13-23-9-10-28(13)15-7-5-14(6-8-15)18-11-27(26-25-18)12-19(29)24-17-4-2-3-16(21)20(17)22/h2-11H,12H2,1H3,(H,24,29)
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n/an/a 9.40E+3n/an/an/an/an/an/a



Merck& Co.

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)

ACS Med Chem Lett 7: 1107-1111 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00314
BindingDB Entry DOI: 10.7270/Q2ZC84V0
More data for this
Ligand-Target Pair
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