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Compile Data Set for Download or QSAR

Found 79 hits Enz. Inhib. hit(s) with all data for entry = 50014023   
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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137257
PNG
(1-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)Nc1ccc(I)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:18.20,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;5.74,-7.7,;7.07,-8.47,;8.41,-7.7,;9.74,-8.47,;8.4,-6.14,;7.07,-5.39,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C18H25IN4O2S/c19-13-3-7-15(8-4-13)22-18(25)21-14-5-1-12(2-6-14)16(20)17(24)23-9-10-26-11-23/h3-4,7-8,12,14,16H,1-2,5-6,9-11,20H2,(H2,21,22,25)/t12-,14-,16-/m0/s1
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1.90E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137261
PNG
(CHEMBL25211 | N-[4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H](N)C(=O)N1CCSC1 |wU:22.24,4.7,1.0,(4.31,-7.01,;4.31,-5.47,;4.31,-3.92,;2.98,-3.15,;1.65,-3.92,;1.65,-5.47,;2.98,-6.24,;.31,-3.13,;-1.02,-3.9,;-.25,-5.25,;-2.37,-4.68,;-1.79,-2.56,;-1.02,-1.23,;-1.79,.11,;-3.34,.11,;-4.12,1.44,;-5.67,1.44,;-5.67,-.1,;-5.67,2.97,;-7.21,1.44,;-4.11,-1.23,;-3.34,-2.56,;5.64,-6.24,;5.64,-7.78,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;9.64,-5.47,;10.79,-6.5,;10.15,-7.9,;8.62,-7.74,)|
Show InChI InChI=1S/C18H24F3N3O4S2/c19-18(20,21)28-14-5-7-15(8-6-14)30(26,27)23-13-3-1-12(2-4-13)16(22)17(25)24-9-10-29-11-24/h5-8,12-13,16,23H,1-4,9-11,22H2/t12-,13-,16-/m0/s1
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2.80E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137271
PNG
(CHEMBL23979 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolidin...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H](N)C(=O)N1CCCC1 |wU:22.24,4.7,1.0,(4.31,-7.01,;4.31,-5.47,;4.31,-3.92,;2.98,-3.15,;1.65,-3.92,;1.65,-5.47,;2.98,-6.24,;.31,-3.13,;-1.02,-3.9,;-.25,-5.25,;-2.37,-4.68,;-1.79,-2.56,;-1.02,-1.23,;-1.79,.11,;-3.34,.11,;-4.12,1.44,;-5.67,1.44,;-5.67,-.1,;-5.67,2.97,;-7.21,1.44,;-4.11,-1.23,;-3.34,-2.56,;5.64,-6.24,;5.64,-7.78,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;8.62,-7.74,;10.15,-7.9,;10.79,-6.5,;9.64,-5.47,)|
Show InChI InChI=1S/C19H26F3N3O4S/c20-19(21,22)29-15-7-9-16(10-8-15)30(27,28)24-14-5-3-13(4-6-14)17(23)18(26)25-11-1-2-12-25/h7-10,13-14,17,24H,1-6,11-12,23H2/t13-,14-,17-/m0/s1
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5.70E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137253
PNG
(CHEMBL22359 | N-[4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,18.20,1.0,(2.09,-2.17,;2.09,-.63,;2.09,.91,;.75,1.67,;-.57,.91,;-.57,-.63,;.75,-1.4,;-1.9,1.69,;-3.23,.93,;-3.23,-.61,;-4.57,1.69,;-5.89,.93,;-7.24,1.69,;-7.24,3.24,;-8.57,4.01,;-5.89,4.01,;-5.87,5.54,;-4.57,3.24,;3.41,-1.4,;3.41,-2.93,;4.74,-.63,;4.74,.91,;6.07,-1.4,;7.39,-.63,;8.54,-1.67,;7.9,-3.05,;6.39,-2.9,)|
Show InChI InChI=1S/C18H23F2N3O2S/c19-14-6-3-12(9-15(14)20)17(24)22-13-4-1-11(2-5-13)16(21)18(25)23-7-8-26-10-23/h3,6,9,11,13,16H,1-2,4-5,7-8,10,21H2,(H,22,24)/t11-,13-,16-/m0/s1
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5.90E+3n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137272
PNG
(CHEMBL3084944 | Naphthalene-1-carboxylic acid [4-(...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cccc2ccccc12)[C@H](N)C(=O)N1CCCC1 |wU:4.7,1.0,wD:20.23,(12.92,.92,;11.58,.16,;10.25,-.63,;10.25,-2.17,;11.58,-2.92,;12.91,-2.17,;12.91,-.63,;11.58,-4.46,;12.91,-5.23,;14.24,-4.46,;12.91,-6.77,;11.58,-7.54,;11.58,-9.08,;12.91,-9.85,;14.24,-9.06,;15.57,-9.83,;16.89,-9.06,;16.88,-7.52,;15.55,-6.77,;14.24,-7.54,;11.58,1.7,;10.25,2.47,;12.91,2.47,;12.91,4.01,;14.24,1.7,;15.66,2.33,;16.69,1.18,;15.92,-.16,;14.4,.16,)|
Show InChI InChI=1S/C23H29N3O2/c24-21(23(28)26-14-3-4-15-26)17-10-12-18(13-11-17)25-22(27)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-9,17-18,21H,3-4,10-15,24H2,(H,25,27)/t17-,18-,21-/m0/s1
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1.70E+4n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137264
PNG
(CHEMBL3084949 | Naphthalene-1-carboxylic acid [4-(...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cccc2ccccc12)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.23,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;3.06,-7.68,;1.75,-8.45,;.42,-7.68,;.42,-6.14,;1.75,-5.39,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C22H27N3O2S/c23-20(22(27)25-12-13-28-14-25)16-8-10-17(11-9-16)24-21(26)19-7-3-5-15-4-1-2-6-18(15)19/h1-7,16-17,20H,8-14,23H2,(H,24,26)/t16-,17-,20-/m0/s1
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2.20E+4n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140521
PNG
(CHEMBL25437 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolidin...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)cc1F)C(=O)N1CCCC1 |wU:1.0,5.8,wD:2.7,(5.83,-7.06,;5.83,-5.5,;4.5,-4.73,;4.5,-3.19,;3.16,-2.42,;1.83,-3.19,;1.83,-4.73,;3.16,-5.5,;.48,-2.39,;-.86,-3.16,;-.07,-4.51,;-2.2,-3.94,;-1.63,-1.81,;-.86,-.48,;-1.63,.86,;-3.18,.86,;-3.97,2.2,;-3.95,-.48,;-3.18,-1.81,;-3.97,-3.14,;7.16,-4.73,;7.16,-3.19,;8.51,-5.5,;9.85,-4.73,;11,-5.78,;10.37,-7.18,;8.84,-7.02,)|
Show InChI InChI=1S/C18H25F2N3O3S/c19-13-5-8-16(15(20)11-13)27(25,26)22-14-6-3-12(4-7-14)17(21)18(24)23-9-1-2-10-23/h5,8,11-12,14,17,22H,1-4,6-7,9-10,21H2/t12-,14-,17-/m0/s1
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3.50E+4n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137260
PNG
(CHEMBL22679 | [4-((S)-1-Amino-2-oxo-2-pyrrolidin-1...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)OCc1ccccc1)[C@H](N)C(=O)N1CCCC1 |wU:4.7,18.20,1.0,(2.84,-3.3,;2.84,-1.76,;2.84,-.21,;1.5,.56,;.17,-.21,;.17,-1.76,;1.5,-2.53,;-1.18,.58,;-2.52,-.17,;-2.52,-1.74,;-3.85,.58,;-5.19,-.17,;-6.54,.58,;-7.87,-.17,;-9.21,.58,;-9.21,2.14,;-7.87,2.91,;-6.54,2.14,;4.17,-2.53,;4.17,-4.08,;5.5,-1.76,;5.5,-.21,;6.85,-2.53,;8.19,-1.76,;9.34,-2.81,;8.71,-4.19,;7.18,-4.05,)|
Show InChI InChI=1S/C20H29N3O3/c21-18(19(24)23-12-4-5-13-23)16-8-10-17(11-9-16)22-20(25)26-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14,21H2,(H,22,25)/t16-,17-,18-/m0/s1
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4.00E+4n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50265158
PNG
(CHEMBL497992 | N-((trans)-4-((S)-1-amino-2-oxo-2-(...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(NS(=O)(=O)CC(F)(F)F)cc1)C(=O)N1CCCC1 |r,wU:5.8,wD:2.1,1.0,(13.27,5.92,;14.6,5.15,;14.6,3.61,;13.27,2.83,;13.27,1.28,;14.6,.51,;15.95,1.28,;15.95,2.83,;14.6,-1.03,;13.27,-1.79,;14.03,-3.13,;12.5,-.46,;11.93,-2.55,;10.6,-1.76,;9.26,-2.51,;9.25,-4.05,;7.91,-4.81,;7.89,-6.35,;6.35,-6.34,;9.43,-6.37,;7.88,-7.89,;6.54,-8.65,;5.2,-9.4,;7.3,-9.99,;5.78,-7.31,;10.58,-4.84,;11.91,-4.08,;15.93,5.92,;15.93,7.46,;17.27,5.15,;17.43,3.63,;18.93,3.31,;19.7,4.64,;18.67,5.79,)|
Show InChI InChI=1S/C20H29F3N4O5S2/c21-20(22,23)13-33(29,30)25-15-7-9-17(10-8-15)34(31,32)26-16-5-3-14(4-6-16)18(24)19(28)27-11-1-2-12-27/h7-10,14,16,18,25-26H,1-6,11-13,24H2/t14-,16-,18-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50137270
PNG
(CHEMBL3084938 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolid...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(NC(=O)N(C)C)cc1)[C@H](N)C(=O)N1CCCC1 |wU:4.7,1.0,wD:23.25,(10.79,7.46,;12.14,6.7,;10.81,5.91,;10.81,4.36,;12.14,3.6,;13.47,4.36,;13.47,5.91,;12.14,2.06,;13.48,1.29,;13.48,-.26,;14.81,2.06,;14.81,.51,;16.12,1.29,;17.45,.53,;17.45,-1.03,;18.8,-1.8,;20.13,-1.03,;20.13,.51,;21.47,-1.8,;21.46,-3.34,;22.81,-1.03,;16.12,-1.78,;14.79,-1.01,;12.14,8.23,;10.8,9,;13.48,9.01,;13.48,10.55,;14.81,8.24,;14.97,6.7,;16.48,6.38,;17.26,7.72,;16.21,8.85,)|
Show InChI InChI=1S/C21H33N5O4S/c1-25(2)21(28)23-16-9-11-18(12-10-16)31(29,30)24-17-7-5-15(6-8-17)19(22)20(27)26-13-3-4-14-26/h9-12,15,17,19,24H,3-8,13-14,22H2,1-2H3,(H,23,28)/t15-,17-,19-/m0/s1
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>1.00E+5n/an/an/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Binding affinity for Potassium channel HERG Kv11.1


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50265158
PNG
(CHEMBL497992 | N-((trans)-4-((S)-1-amino-2-oxo-2-(...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(NS(=O)(=O)CC(F)(F)F)cc1)C(=O)N1CCCC1 |r,wU:5.8,wD:2.1,1.0,(13.27,5.92,;14.6,5.15,;14.6,3.61,;13.27,2.83,;13.27,1.28,;14.6,.51,;15.95,1.28,;15.95,2.83,;14.6,-1.03,;13.27,-1.79,;14.03,-3.13,;12.5,-.46,;11.93,-2.55,;10.6,-1.76,;9.26,-2.51,;9.25,-4.05,;7.91,-4.81,;7.89,-6.35,;6.35,-6.34,;9.43,-6.37,;7.88,-7.89,;6.54,-8.65,;5.2,-9.4,;7.3,-9.99,;5.78,-7.31,;10.58,-4.84,;11.91,-4.08,;15.93,5.92,;15.93,7.46,;17.27,5.15,;17.43,3.63,;18.93,3.31,;19.7,4.64,;18.67,5.79,)|
Show InChI InChI=1S/C20H29F3N4O5S2/c21-20(22,23)13-33(29,30)25-15-7-9-17(10-8-15)34(31,32)26-16-5-3-14(4-6-16)18(24)19(28)27-11-1-2-12-27/h7-10,14,16,18,25-26H,1-6,11-13,24H2/t14-,16-,18-/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137259
PNG
(CHEMBL3084937 | N-[4-((S)-1-Amino-2-oxo-2-thiazoli...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(NC(=O)N(C)C)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:23.25,(4.87,-1.51,;6.21,-2.27,;4.88,-3.06,;4.88,-4.6,;6.21,-5.35,;7.54,-4.6,;7.54,-3.06,;6.21,-6.89,;7.54,-7.66,;8.87,-6.89,;7.54,-9.2,;8.87,-8.43,;10.18,-7.66,;11.51,-8.43,;11.51,-9.97,;12.84,-10.74,;14.19,-9.97,;15.52,-10.74,;14.19,-8.43,;15.52,-7.66,;12.84,-7.66,;10.18,-10.74,;8.85,-9.97,;6.21,-.73,;4.88,.04,;7.54,.05,;7.54,1.59,;8.87,-.73,;10.27,-.1,;11.32,-1.24,;10.55,-2.59,;9.04,-2.27,)|
Show InChI InChI=1S/C20H31N5O4S2/c1-24(2)20(27)22-15-7-9-17(10-8-15)31(28,29)23-16-5-3-14(4-6-16)18(21)19(26)25-11-12-30-13-25/h7-10,14,16,18,23H,3-6,11-13,21H2,1-2H3,(H,22,27)/t14-,16-,18-/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137248
PNG
(CHEMBL3084956 | Quinoline-3-carboxylic acid [4-((S...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cnc2ccccc2c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.23,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;4.39,-9.99,;3.08,-10.76,;1.73,-9.99,;1.73,-8.45,;3.06,-7.68,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C21H26N4O2S/c22-19(21(27)25-9-10-28-13-25)14-5-7-17(8-6-14)24-20(26)16-11-15-3-1-2-4-18(15)23-12-16/h1-4,11-12,14,17,19H,5-10,13,22H2,(H,24,26)/t14-,17-,19-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137257
PNG
(1-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)Nc1ccc(I)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:18.20,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;5.74,-7.7,;7.07,-8.47,;8.41,-7.7,;9.74,-8.47,;8.4,-6.14,;7.07,-5.39,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C18H25IN4O2S/c19-13-3-7-15(8-4-13)22-18(25)21-14-5-1-12(2-6-14)16(20)17(24)23-9-10-26-11-23/h3-4,7-8,12,14,16H,1-2,5-6,9-11,20H2,(H2,21,22,25)/t12-,14-,16-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137264
PNG
(CHEMBL3084949 | Naphthalene-1-carboxylic acid [4-(...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cccc2ccccc12)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.23,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;3.06,-7.68,;1.75,-8.45,;.42,-7.68,;.42,-6.14,;1.75,-5.39,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C22H27N3O2S/c23-20(22(27)25-12-13-28-14-25)16-8-10-17(11-9-16)24-21(26)19-7-3-5-15-4-1-2-6-18(15)19/h1-7,16-17,20H,8-14,23H2,(H,24,26)/t16-,17-,20-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137262
PNG
(CHEMBL3084952 | [4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)OCc1cccc2ccccc12)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:22.25,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;5.74,-7.7,;7.07,-8.45,;7.08,-9.99,;5.74,-10.76,;4.39,-9.99,;3.08,-10.76,;1.75,-9.99,;1.75,-8.45,;3.08,-7.68,;4.41,-8.45,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C23H29N3O3S/c24-21(22(27)26-12-13-30-15-26)17-8-10-19(11-9-17)25-23(28)29-14-18-6-3-5-16-4-1-2-7-20(16)18/h1-7,17,19,21H,8-15,24H2,(H,25,28)/t17-,19-,21-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137265
PNG
(1-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)Nc1ccc(Cl)c(Cl)c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:19.21,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;7.07,-5.39,;8.4,-6.14,;8.41,-7.7,;9.74,-8.47,;7.07,-8.47,;7.07,-10.01,;5.74,-7.7,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C18H24Cl2N4O2S/c19-14-6-5-13(9-15(14)20)23-18(26)22-12-3-1-11(2-4-12)16(21)17(25)24-7-8-27-10-24/h5-6,9,11-12,16H,1-4,7-8,10,21H2,(H2,22,23,26)/t11-,12-,16-/m0/s1
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n/an/a 17n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137244
PNG
(CHEMBL3084942 | Naphthalene-2-sulfonic acid [4-((S...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc2ccccc2c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:21.24,(1.73,2.31,;3.07,1.54,;1.75,.76,;1.75,-.78,;3.07,-1.54,;4.4,-.78,;4.4,.76,;3.07,-3.09,;4.42,-3.86,;5.75,-3.09,;4.42,-5.4,;5.75,-4.63,;5.74,-6.16,;7.07,-6.93,;8.4,-6.16,;9.73,-6.93,;11.07,-6.16,;11.06,-4.61,;9.73,-3.86,;8.4,-4.61,;7.07,-3.86,;3.07,3.09,;1.74,3.86,;4.42,3.87,;4.42,5.42,;5.75,3.09,;7.16,3.72,;8.19,2.57,;7.42,1.23,;5.92,1.56,)|
Show InChI InChI=1S/C21H27N3O3S2/c22-20(21(25)24-11-12-28-14-24)16-5-8-18(9-6-16)23-29(26,27)19-10-7-15-3-1-2-4-17(15)13-19/h1-4,7,10,13,16,18,20,23H,5-6,8-9,11-12,14,22H2/t16-,18-,20-/m0/s1
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n/an/a 18n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137258
PNG
(CHEMBL3084951 | [4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)OCc1ccc2ccccc2c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:22.25,(1.73,2.31,;3.07,1.54,;1.75,.76,;1.75,-.78,;3.07,-1.54,;4.4,-.78,;4.4,.76,;3.07,-3.09,;4.42,-3.86,;5.75,-3.09,;4.42,-5.4,;5.75,-6.17,;5.75,-7.72,;7.08,-8.47,;7.09,-10.02,;5.75,-10.79,;5.75,-12.32,;4.43,-13.09,;3.09,-12.32,;3.09,-10.79,;4.42,-10.02,;4.42,-8.47,;3.07,3.09,;1.74,3.86,;4.42,3.87,;4.42,5.42,;5.75,3.09,;7.16,3.72,;8.19,2.57,;7.42,1.23,;5.92,1.56,)|
Show InChI InChI=1S/C23H29N3O3S/c24-21(22(27)26-11-12-30-15-26)18-7-9-20(10-8-18)25-23(28)29-14-16-5-6-17-3-1-2-4-19(17)13-16/h1-6,13,18,20-21H,7-12,14-15,24H2,(H,25,28)/t18-,20-,21-/m0/s1
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n/an/a 20n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137275
PNG
(CHEMBL3084948 | Naphthalene-2-carboxylic acid [4-(...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1ccc2ccccc2c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.23,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;4.39,-9.99,;3.08,-10.76,;1.73,-9.99,;1.73,-8.45,;3.06,-7.68,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C22H27N3O2S/c23-20(22(27)25-11-12-28-14-25)16-7-9-19(10-8-16)24-21(26)18-6-5-15-3-1-2-4-17(15)13-18/h1-6,13,16,19-20H,7-12,14,23H2,(H,24,26)/t16-,19-,20-/m0/s1
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n/an/a 21n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137261
PNG
(CHEMBL25211 | N-[4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H](N)C(=O)N1CCSC1 |wU:22.24,4.7,1.0,(4.31,-7.01,;4.31,-5.47,;4.31,-3.92,;2.98,-3.15,;1.65,-3.92,;1.65,-5.47,;2.98,-6.24,;.31,-3.13,;-1.02,-3.9,;-.25,-5.25,;-2.37,-4.68,;-1.79,-2.56,;-1.02,-1.23,;-1.79,.11,;-3.34,.11,;-4.12,1.44,;-5.67,1.44,;-5.67,-.1,;-5.67,2.97,;-7.21,1.44,;-4.11,-1.23,;-3.34,-2.56,;5.64,-6.24,;5.64,-7.78,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;9.64,-5.47,;10.79,-6.5,;10.15,-7.9,;8.62,-7.74,)|
Show InChI InChI=1S/C18H24F3N3O4S2/c19-18(20,21)28-14-5-7-15(8-6-14)30(26,27)23-13-3-1-12(2-4-13)16(22)17(25)24-9-10-29-11-24/h5-8,12-13,16,23H,1-4,9-11,22H2/t12-,13-,16-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11113
PNG
(6-{[2-({2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl...)
Show SMILES O=C(CNCCNc1ccc(cn1)C#N)N1CCC[C@H]1C#N |r|
Show InChI InChI=1S/C15H18N6O/c16-8-12-3-4-14(20-10-12)19-6-5-18-11-15(22)21-7-1-2-13(21)9-17/h3-4,10,13,18H,1-2,5-7,11H2,(H,19,20)/t13-/m0/s1
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n/an/a 22n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137247
PNG
(CHEMBL3084935 | N-[4-((S)-1-Amino-2-oxo-2-thiazoli...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(I)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:18.20,(-6.59,8.08,;-5.25,7.31,;-6.57,6.54,;-6.57,5,;-5.25,4.22,;-3.92,5,;-3.92,6.54,;-5.25,2.68,;-3.9,1.91,;-2.57,2.68,;-3.9,.37,;-2.57,1.14,;-1.25,1.91,;.08,1.15,;.08,-.41,;1.41,-1.18,;-1.25,-1.17,;-2.59,-.4,;-5.25,8.85,;-6.59,9.62,;-3.9,9.64,;-3.9,11.18,;-2.57,8.87,;-1.16,9.48,;-.13,8.33,;-.9,7.01,;-2.41,7.33,)|
Show InChI InChI=1S/C17H24IN3O3S2/c18-13-3-7-15(8-4-13)26(23,24)20-14-5-1-12(2-6-14)16(19)17(22)21-9-10-25-11-21/h3-4,7-8,12,14,16,20H,1-2,5-6,9-11,19H2/t12-,14-,16-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137252
PNG
(CHEMBL3084943 | N-[4-((S)-1-Amino-2-oxo-2-thiazoli...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)c(F)c1F)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.22,(1.73,2.31,;3.07,1.54,;1.75,.76,;1.75,-.78,;3.07,-1.54,;4.4,-.78,;4.4,.76,;3.07,-3.09,;4.42,-3.86,;4.42,-5.4,;5.75,-3.09,;5.75,-4.63,;7.07,-3.86,;8.4,-4.61,;8.4,-6.17,;9.73,-6.94,;7.07,-6.93,;7.07,-8.47,;5.74,-6.16,;4.4,-6.93,;3.07,3.09,;1.74,3.86,;4.42,3.87,;4.42,5.42,;5.75,3.09,;7.16,3.72,;8.19,2.57,;7.42,1.23,;5.92,1.56,)|
Show InChI InChI=1S/C17H22F3N3O3S2/c18-12-5-6-13(15(20)14(12)19)28(25,26)22-11-3-1-10(2-4-11)16(21)17(24)23-7-8-27-9-23/h5-6,10-11,16,22H,1-4,7-9,21H2/t10-,11-,16-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137273
PNG
(CHEMBL3084936 | N-[4-((S)-1-Amino-2-oxo-2-thiazoli...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1cccc(c1)C#N)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:19.21,(1.73,2.31,;3.07,1.54,;1.75,.76,;1.75,-.78,;3.07,-1.54,;4.4,-.78,;4.4,.76,;3.07,-3.09,;4.42,-3.86,;4.42,-5.4,;5.75,-3.09,;5.75,-4.63,;7.07,-3.86,;8.4,-4.61,;8.4,-6.17,;7.07,-6.93,;5.74,-6.16,;7.07,-8.47,;7.06,-10.02,;3.07,3.09,;1.74,3.86,;4.42,3.87,;4.42,5.42,;5.75,3.09,;7.16,3.72,;8.19,2.57,;7.42,1.23,;5.92,1.56,)|
Show InChI InChI=1S/C18H24N4O3S2/c19-11-13-2-1-3-16(10-13)27(24,25)21-15-6-4-14(5-7-15)17(20)18(23)22-8-9-26-12-22/h1-3,10,14-15,17,21H,4-9,12,20H2/t14-,15-,17-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137254
PNG
(CHEMBL23176 | [4-((S)-1-Amino-2-oxo-2-thiazolidin-...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)OCc1ccccc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,18.20,1.0,(2.84,-3.3,;2.84,-1.76,;2.84,-.21,;1.5,.56,;.17,-.21,;.17,-1.76,;1.5,-2.53,;-1.18,.58,;-2.52,-.17,;-2.52,-1.74,;-3.85,.58,;-3.86,2.13,;-5.19,2.9,;-6.52,2.13,;-7.87,2.89,;-7.87,4.44,;-6.52,5.21,;-5.19,4.44,;4.17,-2.53,;4.17,-4.08,;5.5,-1.76,;5.5,-.21,;6.85,-2.53,;8.19,-1.76,;9.34,-2.81,;8.71,-4.19,;7.18,-4.05,)|
Show InChI InChI=1S/C19H27N3O3S/c20-17(18(23)22-10-11-26-13-22)15-6-8-16(9-7-15)21-19(24)25-12-14-4-2-1-3-5-14/h1-5,15-17H,6-13,20H2,(H,21,24)/t15-,16-,17-/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137270
PNG
(CHEMBL3084938 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolid...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(NC(=O)N(C)C)cc1)[C@H](N)C(=O)N1CCCC1 |wU:4.7,1.0,wD:23.25,(10.79,7.46,;12.14,6.7,;10.81,5.91,;10.81,4.36,;12.14,3.6,;13.47,4.36,;13.47,5.91,;12.14,2.06,;13.48,1.29,;13.48,-.26,;14.81,2.06,;14.81,.51,;16.12,1.29,;17.45,.53,;17.45,-1.03,;18.8,-1.8,;20.13,-1.03,;20.13,.51,;21.47,-1.8,;21.46,-3.34,;22.81,-1.03,;16.12,-1.78,;14.79,-1.01,;12.14,8.23,;10.8,9,;13.48,9.01,;13.48,10.55,;14.81,8.24,;14.97,6.7,;16.48,6.38,;17.26,7.72,;16.21,8.85,)|
Show InChI InChI=1S/C21H33N5O4S/c1-25(2)21(28)23-16-9-11-18(12-10-16)31(29,30)24-17-7-5-15(6-8-17)19(22)20(27)26-13-3-4-14-26/h9-12,15,17,19,24H,3-8,13-14,22H2,1-2H3,(H,23,28)/t15-,17-,19-/m0/s1
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n/an/a 26n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137246
PNG
(CHEMBL3084950 | [4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)OCc1ccc(Cl)c(Cl)c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.22,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;5.74,-7.7,;7.07,-8.45,;7.08,-9.99,;5.74,-10.76,;5.74,-12.3,;4.39,-9.99,;3.06,-10.76,;4.39,-8.45,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C19H25Cl2N3O3S/c20-15-6-1-12(9-16(15)21)10-27-19(26)23-14-4-2-13(3-5-14)17(22)18(25)24-7-8-28-11-24/h1,6,9,13-14,17H,2-5,7-8,10-11,22H2,(H,23,26)/t13-,14-,17-/m0/s1
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n/an/a 29n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137250
PNG
(CHEMBL3084947 | N-[4-((S)-1-Amino-2-oxo-2-thiazoli...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1ccc(I)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:17.19,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;4.39,-9.99,;3.06,-7.68,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C18H24IN3O2S/c19-14-5-1-13(2-6-14)17(23)21-15-7-3-12(4-8-15)16(20)18(24)22-9-10-25-11-22/h1-2,5-6,12,15-16H,3-4,7-11,20H2,(H,21,23)/t12-,15-,16-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137269
PNG
(CHEMBL1682974 | N-[4-((S)-1-Amino-2-oxo-2-thiazoli...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1ccc(OC(F)(F)F)cc1)[C@H](N)C(=O)N1CCSC1 |r,wU:1.0,21.23,4.7,(35.51,-27.56,;36.6,-26.47,;36.6,-28.01,;37.93,-28.77,;39.26,-28.01,;39.26,-26.47,;37.93,-25.69,;40.59,-28.78,;41.93,-28.01,;41.93,-26.47,;43.26,-28.78,;43.25,-30.32,;44.58,-31.09,;45.92,-30.32,;47.25,-31.09,;47.25,-32.63,;48.59,-33.4,;45.92,-33.4,;47.24,-34.17,;45.92,-28.78,;44.59,-28.01,;35.27,-25.7,;35.26,-24.16,;33.93,-26.48,;33.94,-28.02,;32.6,-25.71,;31.19,-26.33,;30.16,-25.19,;30.92,-23.86,;32.43,-24.17,)|
Show InChI InChI=1S/C19H24F3N3O3S/c20-19(21,22)28-15-7-3-13(4-8-15)17(26)24-14-5-1-12(2-6-14)16(23)18(27)25-9-10-29-11-25/h3-4,7-8,12,14,16H,1-2,5-6,9-11,23H2,(H,24,26)/t12-,14-,16-/m0/s1
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n/an/a 33n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11695
PNG
((2S)-1-{2-[(3-hydroxyadamantan-1-yl)amino]acetyl}p...)
Show SMILES OC12CC3CC(C1)CC(C3)(C2)NCC(=O)N1CCC[C@H]1C#N |r,TLB:9:8:6:3.2.4,4:3:10:7.6.5,4:5:10:3.2.9,THB:9:3:6:10.7.8,11:8:6:3.2.4|
Show InChI InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
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n/an/a 34n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137256
PNG
(1-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)Nc1ccc(F)c(F)c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:19.21,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;7.07,-5.39,;8.4,-6.14,;8.41,-7.7,;9.74,-8.47,;7.07,-8.47,;7.07,-10.01,;5.74,-7.7,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C18H24F2N4O2S/c19-14-6-5-13(9-15(14)20)23-18(26)22-12-3-1-11(2-4-12)16(21)17(25)24-7-8-27-10-24/h5-6,9,11-12,16H,1-4,7-8,10,21H2,(H2,22,23,26)/t11-,12-,16-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137263
PNG
(CHEMBL3084946 | N-[4-((S)-1-Amino-2-oxo-2-thiazoli...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1ccc(Cl)c(Cl)c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:18.20,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;4.39,-9.99,;3.06,-7.68,;1.73,-8.45,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C18H23Cl2N3O2S/c19-14-6-3-12(9-15(14)20)17(24)22-13-4-1-11(2-5-13)16(21)18(25)23-7-8-26-10-23/h3,6,9,11,13,16H,1-2,4-5,7-8,10,21H2,(H,22,24)/t11-,13-,16-/m0/s1
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n/an/a 38n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137272
PNG
(CHEMBL3084944 | Naphthalene-1-carboxylic acid [4-(...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cccc2ccccc12)[C@H](N)C(=O)N1CCCC1 |wU:4.7,1.0,wD:20.23,(12.92,.92,;11.58,.16,;10.25,-.63,;10.25,-2.17,;11.58,-2.92,;12.91,-2.17,;12.91,-.63,;11.58,-4.46,;12.91,-5.23,;14.24,-4.46,;12.91,-6.77,;11.58,-7.54,;11.58,-9.08,;12.91,-9.85,;14.24,-9.06,;15.57,-9.83,;16.89,-9.06,;16.88,-7.52,;15.55,-6.77,;14.24,-7.54,;11.58,1.7,;10.25,2.47,;12.91,2.47,;12.91,4.01,;14.24,1.7,;15.66,2.33,;16.69,1.18,;15.92,-.16,;14.4,.16,)|
Show InChI InChI=1S/C23H29N3O2/c24-21(23(28)26-14-3-4-15-26)17-10-12-18(13-11-17)25-22(27)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-9,17-18,21H,3-4,10-15,24H2,(H,25,27)/t17-,18-,21-/m0/s1
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n/an/a 46n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137253
PNG
(CHEMBL22359 | N-[4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,18.20,1.0,(2.09,-2.17,;2.09,-.63,;2.09,.91,;.75,1.67,;-.57,.91,;-.57,-.63,;.75,-1.4,;-1.9,1.69,;-3.23,.93,;-3.23,-.61,;-4.57,1.69,;-5.89,.93,;-7.24,1.69,;-7.24,3.24,;-8.57,4.01,;-5.89,4.01,;-5.87,5.54,;-4.57,3.24,;3.41,-1.4,;3.41,-2.93,;4.74,-.63,;4.74,.91,;6.07,-1.4,;7.39,-.63,;8.54,-1.67,;7.9,-3.05,;6.39,-2.9,)|
Show InChI InChI=1S/C18H23F2N3O2S/c19-14-6-3-12(9-15(14)20)17(24)22-13-4-1-11(2-5-13)16(21)18(25)23-7-8-26-10-23/h3,6,9,11,13,16H,1-2,4-5,7-8,10,21H2,(H,22,24)/t11-,13-,16-/m0/s1
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n/an/a 53n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137274
PNG
(1-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)Nc1ccc(OC(F)(F)F)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:22.24,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;7.07,-5.39,;8.4,-6.14,;8.41,-7.7,;9.74,-8.47,;11.07,-7.68,;12.28,-6.98,;12.58,-8.26,;11.32,-6.1,;7.07,-8.47,;5.74,-7.7,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C19H25F3N4O3S/c20-19(21,22)29-15-7-5-14(6-8-15)25-18(28)24-13-3-1-12(2-4-13)16(23)17(27)26-9-10-30-11-26/h5-8,12-13,16H,1-4,9-11,23H2,(H2,24,25,28)/t12-,13-,16-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137255
PNG
(CHEMBL3084940 | Isoquinoline-4-carboxylic acid [4-...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cncc2ccccc12)[C@H](N)C(=O)N1CCCC1 |wU:4.7,1.0,wD:20.23,(9.96,1.56,;11.3,.8,;9.98,.02,;9.98,-1.53,;11.3,-2.29,;12.63,-1.53,;12.63,.02,;11.3,-3.83,;12.65,-4.61,;13.98,-3.83,;12.65,-6.15,;11.3,-6.91,;11.3,-8.45,;12.63,-9.22,;13.98,-8.43,;15.3,-9.2,;16.63,-8.43,;16.62,-6.88,;15.29,-6.13,;13.97,-6.91,;11.3,2.34,;9.97,3.11,;12.65,3.13,;12.65,4.67,;13.98,2.34,;15.39,2.97,;16.42,1.82,;15.65,.48,;14.15,.81,)|
Show InChI InChI=1S/C22H28N4O2/c23-20(22(28)26-11-3-4-12-26)15-7-9-17(10-8-15)25-21(27)19-14-24-13-16-5-1-2-6-18(16)19/h1-2,5-6,13-15,17,20H,3-4,7-12,23H2,(H,25,27)/t15-,17-,20-/m0/s1
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n/an/a 64n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50140521
PNG
(CHEMBL25437 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolidin...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)cc1F)C(=O)N1CCCC1 |wU:1.0,5.8,wD:2.7,(5.83,-7.06,;5.83,-5.5,;4.5,-4.73,;4.5,-3.19,;3.16,-2.42,;1.83,-3.19,;1.83,-4.73,;3.16,-5.5,;.48,-2.39,;-.86,-3.16,;-.07,-4.51,;-2.2,-3.94,;-1.63,-1.81,;-.86,-.48,;-1.63,.86,;-3.18,.86,;-3.97,2.2,;-3.95,-.48,;-3.18,-1.81,;-3.97,-3.14,;7.16,-4.73,;7.16,-3.19,;8.51,-5.5,;9.85,-4.73,;11,-5.78,;10.37,-7.18,;8.84,-7.02,)|
Show InChI InChI=1S/C18H25F2N3O3S/c19-13-5-8-16(15(20)11-13)27(25,26)22-14-6-3-12(4-7-14)17(21)18(24)23-9-1-2-10-23/h5,8,11-12,14,17,22H,1-4,6-7,9-10,21H2/t12-,14-,17-/m0/s1
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n/an/a 88n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137271
PNG
(CHEMBL23979 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolidin...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)[C@H](N)C(=O)N1CCCC1 |wU:22.24,4.7,1.0,(4.31,-7.01,;4.31,-5.47,;4.31,-3.92,;2.98,-3.15,;1.65,-3.92,;1.65,-5.47,;2.98,-6.24,;.31,-3.13,;-1.02,-3.9,;-.25,-5.25,;-2.37,-4.68,;-1.79,-2.56,;-1.02,-1.23,;-1.79,.11,;-3.34,.11,;-4.12,1.44,;-5.67,1.44,;-5.67,-.1,;-5.67,2.97,;-7.21,1.44,;-4.11,-1.23,;-3.34,-2.56,;5.64,-6.24,;5.64,-7.78,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;8.62,-7.74,;10.15,-7.9,;10.79,-6.5,;9.64,-5.47,)|
Show InChI InChI=1S/C19H26F3N3O4S/c20-19(21,22)29-15-7-9-16(10-8-15)30(27,28)24-14-5-3-13(4-6-14)17(23)18(26)25-11-1-2-12-25/h7-10,13-14,17,24H,1-6,11-12,23H2/t13-,14-,17-/m0/s1
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n/an/a 89n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137260
PNG
(CHEMBL22679 | [4-((S)-1-Amino-2-oxo-2-pyrrolidin-1...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)OCc1ccccc1)[C@H](N)C(=O)N1CCCC1 |wU:4.7,18.20,1.0,(2.84,-3.3,;2.84,-1.76,;2.84,-.21,;1.5,.56,;.17,-.21,;.17,-1.76,;1.5,-2.53,;-1.18,.58,;-2.52,-.17,;-2.52,-1.74,;-3.85,.58,;-5.19,-.17,;-6.54,.58,;-7.87,-.17,;-9.21,.58,;-9.21,2.14,;-7.87,2.91,;-6.54,2.14,;4.17,-2.53,;4.17,-4.08,;5.5,-1.76,;5.5,-.21,;6.85,-2.53,;8.19,-1.76,;9.34,-2.81,;8.71,-4.19,;7.18,-4.05,)|
Show InChI InChI=1S/C20H29N3O3/c21-18(19(24)23-12-4-5-13-23)16-8-10-17(11-9-16)22-20(25)26-14-15-6-2-1-3-7-15/h1-3,6-7,16-18H,4-5,8-14,21H2,(H,22,25)/t16-,17-,18-/m0/s1
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n/an/a 94n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137245
PNG
(CHEMBL3084941 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolid...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)c(F)c1F)[C@H](N)C(=O)N1CCCC1 |wU:4.7,1.0,wD:20.22,(19.22,3.49,;17.88,2.72,;16.55,1.94,;16.55,.4,;17.88,-.36,;19.21,.4,;19.21,1.94,;17.88,-1.9,;19.21,-2.67,;20.54,-1.9,;19.21,-4.21,;20.54,-3.44,;21.86,-2.67,;23.19,-3.44,;23.19,-4.98,;24.53,-5.75,;21.86,-5.75,;21.85,-7.29,;20.53,-4.98,;19.2,-5.74,;17.88,4.26,;16.55,5.03,;19.21,5.06,;19.21,6.58,;20.54,4.26,;21.96,4.89,;22.99,3.75,;22.22,2.4,;20.7,2.72,)|
Show InChI InChI=1S/C18H24F3N3O3S/c19-13-7-8-14(16(21)15(13)20)28(26,27)23-12-5-3-11(4-6-12)17(22)18(25)24-9-1-2-10-24/h7-8,11-12,17,23H,1-6,9-10,22H2/t11-,12-,17-/m0/s1
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n/an/a 98n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50137246
PNG
(CHEMBL3084950 | [4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)OCc1ccc(Cl)c(Cl)c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.22,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;5.74,-7.7,;7.07,-8.45,;7.08,-9.99,;5.74,-10.76,;5.74,-12.3,;4.39,-9.99,;3.06,-10.76,;4.39,-8.45,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C19H25Cl2N3O3S/c20-15-6-1-12(9-16(15)21)10-27-19(26)23-14-4-2-13(3-5-14)17(22)18(25)24-7-8-28-11-24/h1,6,9,13-14,17H,2-5,7-8,10-11,22H2,(H,23,26)/t13-,14-,17-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against quiescent cell prolyl peptidase (QPP).


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50137244
PNG
(CHEMBL3084942 | Naphthalene-2-sulfonic acid [4-((S...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc2ccccc2c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:21.24,(1.73,2.31,;3.07,1.54,;1.75,.76,;1.75,-.78,;3.07,-1.54,;4.4,-.78,;4.4,.76,;3.07,-3.09,;4.42,-3.86,;5.75,-3.09,;4.42,-5.4,;5.75,-4.63,;5.74,-6.16,;7.07,-6.93,;8.4,-6.16,;9.73,-6.93,;11.07,-6.16,;11.06,-4.61,;9.73,-3.86,;8.4,-4.61,;7.07,-3.86,;3.07,3.09,;1.74,3.86,;4.42,3.87,;4.42,5.42,;5.75,3.09,;7.16,3.72,;8.19,2.57,;7.42,1.23,;5.92,1.56,)|
Show InChI InChI=1S/C21H27N3O3S2/c22-20(21(25)24-11-12-28-14-24)16-5-8-18(9-6-16)23-29(26,27)19-10-7-15-3-1-2-4-17(15)13-19/h1-4,7,10,13,16,18,20,23H,5-6,8-9,11-12,14,22H2/t16-,18-,20-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against quiescent cell prolyl peptidase (QPP).


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50137265
PNG
(1-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)Nc1ccc(Cl)c(Cl)c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:19.21,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;7.07,-5.39,;8.4,-6.14,;8.41,-7.7,;9.74,-8.47,;7.07,-8.47,;7.07,-10.01,;5.74,-7.7,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C18H24Cl2N4O2S/c19-14-6-5-13(9-15(14)20)23-18(26)22-12-3-1-11(2-4-12)16(21)17(25)24-7-8-27-10-24/h5-6,9,11-12,16H,1-4,7-8,10,21H2,(H2,22,23,26)/t11-,12-,16-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against quiescent cell prolyl peptidase (QPP).


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50137262
PNG
(CHEMBL3084952 | [4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)OCc1cccc2ccccc12)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:22.25,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;5.74,-7.7,;7.07,-8.45,;7.08,-9.99,;5.74,-10.76,;4.39,-9.99,;3.08,-10.76,;1.75,-9.99,;1.75,-8.45,;3.08,-7.68,;4.41,-8.45,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C23H29N3O3S/c24-21(22(27)26-12-13-30-15-26)17-8-10-19(11-9-17)25-23(28)29-14-18-6-3-5-16-4-1-2-7-20(16)18/h1-7,17,19,21H,8-15,24H2,(H,25,28)/t17-,19-,21-/m0/s1
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n/an/a 170n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against quiescent cell prolyl peptidase (QPP).


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50137268
PNG
(CHEMBL278558 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)[C@H](N)C(=O)N1CCCC1 |wU:4.7,18.20,1.0,(2.09,-2.17,;2.09,-.63,;2.09,.91,;.75,1.67,;-.57,.91,;-.57,-.63,;.75,-1.4,;-1.9,1.69,;-3.23,.93,;-3.23,-.61,;-4.57,1.69,;-5.89,.93,;-7.24,1.69,;-7.24,3.24,;-8.57,4.01,;-5.89,4.01,;-5.87,5.54,;-4.57,3.24,;3.41,-1.4,;3.41,-2.93,;4.74,-.63,;4.74,.91,;6.07,-1.4,;6.39,-2.9,;7.9,-3.05,;8.54,-1.67,;7.39,-.63,)|
Show InChI InChI=1S/C19H25F2N3O2/c20-15-8-5-13(11-16(15)21)18(25)23-14-6-3-12(4-7-14)17(22)19(26)24-9-1-2-10-24/h5,8,11-12,14,17H,1-4,6-7,9-10,22H2,(H,23,25)/t12-,14-,17-/m0/s1
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Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against dipeptidyl-peptidase IV.


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50137258
PNG
(CHEMBL3084951 | [4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)OCc1ccc2ccccc2c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:22.25,(1.73,2.31,;3.07,1.54,;1.75,.76,;1.75,-.78,;3.07,-1.54,;4.4,-.78,;4.4,.76,;3.07,-3.09,;4.42,-3.86,;5.75,-3.09,;4.42,-5.4,;5.75,-6.17,;5.75,-7.72,;7.08,-8.47,;7.09,-10.02,;5.75,-10.79,;5.75,-12.32,;4.43,-13.09,;3.09,-12.32,;3.09,-10.79,;4.42,-10.02,;4.42,-8.47,;3.07,3.09,;1.74,3.86,;4.42,3.87,;4.42,5.42,;5.75,3.09,;7.16,3.72,;8.19,2.57,;7.42,1.23,;5.92,1.56,)|
Show InChI InChI=1S/C23H29N3O3S/c24-21(22(27)26-11-12-30-15-26)18-7-9-20(10-8-18)25-23(28)29-14-16-5-6-17-3-1-2-4-19(17)13-16/h1-6,13,18,20-21H,7-12,14-15,24H2,(H,25,28)/t18-,20-,21-/m0/s1
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Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against quiescent cell prolyl peptidase (QPP).


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50137257
PNG
(1-[4-((S)-1-Amino-2-oxo-2-thiazolidin-3-yl-ethyl)-...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)Nc1ccc(I)cc1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:18.20,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.74,-6.16,;5.74,-7.7,;7.07,-8.47,;8.41,-7.7,;9.74,-8.47,;8.4,-6.14,;7.07,-5.39,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C18H25IN4O2S/c19-13-3-7-15(8-4-13)22-18(25)21-14-5-1-12(2-6-14)16(20)17(24)23-9-10-26-11-23/h3-4,7-8,12,14,16H,1-2,5-6,9-11,20H2,(H2,21,22,25)/t12-,14-,16-/m0/s1
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Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against quiescent cell prolyl peptidase (QPP).


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50137263
PNG
(CHEMBL3084946 | N-[4-((S)-1-Amino-2-oxo-2-thiazoli...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1ccc(Cl)c(Cl)c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:18.20,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;4.39,-9.99,;3.06,-7.68,;1.73,-8.45,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C18H23Cl2N3O2S/c19-14-6-3-12(9-15(14)20)17(24)22-13-4-1-11(2-5-13)16(21)18(25)23-7-8-26-10-23/h3,6,9,11,13,16H,1-2,4-5,7-8,10,21H2,(H,22,24)/t11-,13-,16-/m0/s1
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Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against quiescent cell prolyl peptidase (QPP).


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50137248
PNG
(CHEMBL3084956 | Quinoline-3-carboxylic acid [4-((S...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NC(=O)c1cnc2ccccc2c1)[C@H](N)C(=O)N1CCSC1 |wU:4.7,1.0,wD:20.23,(1.73,2.3,;3.06,1.54,;1.75,.76,;1.75,-.78,;3.06,-1.54,;4.39,-.78,;4.39,.76,;3.06,-3.08,;4.41,-3.85,;5.74,-3.08,;4.41,-5.39,;5.72,-6.14,;5.74,-7.68,;4.39,-8.45,;4.39,-9.99,;3.08,-10.76,;1.73,-9.99,;1.73,-8.45,;3.06,-7.68,;3.06,-6.14,;3.06,3.08,;1.73,3.85,;4.41,3.87,;4.41,5.41,;5.74,3.08,;7.15,3.71,;8.17,2.57,;7.4,1.23,;5.9,1.56,)|
Show InChI InChI=1S/C21H26N4O2S/c22-19(21(27)25-9-10-28-13-25)14-5-7-17(8-6-14)24-20(26)16-11-15-3-1-2-4-18(15)23-12-16/h1-4,11-12,14,17,19H,5-10,13,22H2,(H,24,26)/t14-,17-,19-/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against quiescent cell prolyl peptidase (QPP).


Bioorg Med Chem Lett 14: 43-6 (2003)


BindingDB Entry DOI: 10.7270/Q26972ZM
More data for this
Ligand-Target Pair
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