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Compile Data Set for Download or QSAR

Found 1310 hits with Last Name = 'marsilio' and Initial = 'f'   
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))
BDBM50140533
PNG
(CHEMBL25211 | N-[4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCSC1 |wU:1.0,5.8,wD:2.7,(5.64,-7.78,;5.64,-6.24,;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,;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 Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140529
PNG
(CHEMBL423108 | N-{4-[(S)-1-Amino-2-(3,3-difluoro-p...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCC(F)(F)C1 |wU:1.0,5.8,wD:2.2,(5.64,-7.78,;5.64,-6.24,;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,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;9.64,-5.47,;10.79,-6.5,;10.15,-7.9,;10.85,-9.27,;9.67,-9.37,;8.62,-7.74,)|
Show InChI InChI=1S/C19H24F5N3O4S/c20-18(21)9-10-27(11-18)17(28)16(25)12-1-3-13(4-2-12)26-32(29,30)15-7-5-14(6-8-15)31-19(22,23)24/h5-8,12-13,16,26H,1-4,9-11,25H2/t12-,13-,16-/m0/s1
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5.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140535
PNG
(CHEMBL281178 | N-{4-[(S)-1-Amino-2-((S)-3-fluoro-p...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CC[C@H](F)C1 |wU:1.0,5.8,wD:2.2,28.30,(5.64,-7.78,;5.64,-6.24,;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,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;9.64,-5.47,;10.79,-6.5,;10.15,-7.9,;10.9,-9.23,;8.62,-7.74,)|
Show InChI InChI=1S/C19H25F4N3O4S/c20-13-9-10-26(11-13)18(27)17(24)12-1-3-14(4-2-12)25-31(28,29)16-7-5-15(6-8-16)30-19(21,22)23/h5-8,12-14,17,25H,1-4,9-11,24H2/t12-,13-,14-,17-/m0/s1
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5.50E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140538
PNG
(CHEMBL23979 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolidin...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CCCC1 |wU:1.0,5.8,wD:2.2,(5.64,-7.78,;5.64,-6.24,;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,;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 Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
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))
BDBM50140523
PNG
(CHEMBL22359 | N-[4-((S)-1-Amino-2-oxo-2-thiazolidi...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)C(=O)N1CCSC1 |wU:5.8,1.0,wD:2.2,(3.41,-2.93,;3.41,-1.4,;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,;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 Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140525
PNG
(CHEMBL281561 | N-{4-[(S)-1-Amino-2-((R)-3-fluoro-p...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(OC(F)(F)F)cc1)C(=O)N1CC[C@@H](F)C1 |wU:1.0,5.8,28.30,wD:2.2,(5.64,-7.78,;5.64,-6.24,;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,;6.97,-5.47,;6.97,-3.92,;8.3,-6.24,;9.64,-5.47,;10.79,-6.5,;10.15,-7.9,;10.9,-9.23,;8.62,-7.74,)|
Show InChI InChI=1S/C19H25F4N3O4S/c20-13-9-10-26(11-13)18(27)17(24)12-1-3-14(4-2-12)25-31(28,29)16-7-5-15(6-8-16)30-19(21,22)23/h5-8,12-14,17,25H,1-4,9-11,24H2/t12-,13-,14-,17+/m1/s1
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6.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140516
PNG
(CHEMBL23110 | N-{4-[(S)-1-Amino-2-(3,3-difluoro-py...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)C(=O)N1CCC(F)(F)C1 |wU:5.8,1.0,wD:2.2,(3.86,-3.65,;3.86,-2.11,;2.53,-1.34,;2.53,.21,;1.2,.98,;-.13,.21,;-.13,-1.34,;1.2,-2.11,;-1.49,1,;-2.82,.23,;-2.82,-1.31,;-4.15,1,;-5.48,.23,;-6.83,1,;-6.83,2.56,;-8.18,3.33,;-5.48,3.33,;-5.46,4.87,;-4.15,2.56,;5.19,-1.34,;5.19,.21,;6.53,-2.11,;7.87,-1.34,;9.01,-2.38,;8.38,-3.76,;9.08,-5.14,;7.54,-5.07,;6.86,-3.62,)|
Show InChI InChI=1S/C19H23F4N3O2/c20-14-6-3-12(9-15(14)21)17(27)25-13-4-1-11(2-5-13)16(24)18(28)26-8-7-19(22,23)10-26/h3,6,9,11,13,16H,1-2,4-5,7-8,10,24H2,(H,25,27)/t11-,13-,16-/m0/s1
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1.60E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
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))
BDBM50140513
PNG
(CHEMBL23660 | N-{4-[(S)-1-Amino-2-((S)-3-fluoro-py...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)C(=O)N1CC[C@H](F)C1 |wU:5.8,1.0,wD:2.7,24.26,(7.35,-11.7,;7.35,-10.16,;6.02,-9.4,;6.02,-7.85,;4.67,-7.08,;3.35,-7.85,;3.35,-9.4,;4.67,-10.16,;2.01,-7.06,;.68,-7.81,;.68,-9.37,;-.65,-7.06,;-2,-7.81,;-3.32,-7.06,;-3.32,-5.51,;-4.67,-4.74,;-1.98,-4.74,;-1.97,-3.2,;-.65,-5.51,;8.67,-9.4,;8.67,-7.85,;10,-10.16,;11.34,-9.4,;12.49,-10.44,;11.86,-11.82,;12.61,-13.15,;10.33,-11.67,)|
Show InChI InChI=1S/C19H24F3N3O2/c20-13-7-8-25(10-13)19(27)17(23)11-1-4-14(5-2-11)24-18(26)12-3-6-15(21)16(22)9-12/h3,6,9,11,13-14,17H,1-2,4-5,7-8,10,23H2,(H,24,26)/t11-,13-,14-,17-/m0/s1
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1.90E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
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))
BDBM50140536
PNG
((S)-2-Amino-2-cyclohexyl-1-thiazolidin-3-yl-ethano...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCSC1
Show InChI InChI=1S/C11H20N2OS/c12-10(9-4-2-1-3-5-9)11(14)13-6-7-15-8-13/h9-10H,1-8,12H2/t10-/m0/s1
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2.80E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140526
PNG
(CHEMBL278558 | N-[4-((S)-1-Amino-2-oxo-2-pyrrolidi...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)C(=O)N1CCCC1 |wU:5.8,1.0,wD:2.2,(3.41,-2.93,;3.41,-1.4,;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,;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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2.90E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
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 Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
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))
BDBM50140512
PNG
(CHEMBL23891 | {4-[(S)-1-Amino-2-((S)-3-fluoro-pyrr...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1)C(=O)N1CC[C@H](F)C1 |wU:5.8,1.0,wD:2.2,24.26,(5.79,-6.89,;5.79,-5.34,;4.46,-4.57,;4.46,-3.02,;3.12,-2.25,;1.8,-3.02,;1.8,-4.57,;3.12,-5.34,;.45,-2.22,;-.88,-2.99,;-.88,-4.55,;-2.22,-2.22,;-3.56,-2.99,;-4.89,-2.22,;-4.89,-.68,;-6.22,.09,;-7.57,-.68,;-7.57,-2.22,;-6.23,-2.99,;7.12,-4.57,;7.12,-3.02,;8.45,-5.34,;9.79,-4.57,;10.94,-5.6,;10.31,-7,;11.08,-8.36,;8.78,-6.84,)|
Show InChI InChI=1S/C20H28FN3O3/c21-16-10-11-24(12-16)19(25)18(22)15-6-8-17(9-7-15)23-20(26)27-13-14-4-2-1-3-5-14/h1-5,15-18H,6-13,22H2,(H,23,26)/t15-,16-,17-,18-/m0/s1
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3.70E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140517
PNG
(CHEMBL283368 | N-[4-((S)-1-Amino-2-oxo-2-thiazolid...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccccc1C(F)(F)F)C(=O)N1CCSC1 |wU:5.8,1.0,wD:2.2,(3.86,-3.65,;3.86,-2.11,;2.53,-1.34,;2.53,.21,;1.2,.98,;-.13,.21,;-.13,-1.34,;1.2,-2.11,;-1.49,1,;-2.82,.23,;-2.82,-1.31,;-4.15,1,;-4.15,2.56,;-5.48,3.33,;-6.83,2.56,;-6.83,1,;-5.48,.23,;-5.48,-1.31,;-7.02,-1.31,;-3.94,-1.31,;-5.48,-2.85,;5.19,-1.34,;5.19,.21,;6.53,-2.11,;7.87,-1.34,;9.01,-2.38,;8.38,-3.76,;6.86,-3.62,)|
Show InChI InChI=1S/C19H24F3N3O2S/c20-19(21,22)15-4-2-1-3-14(15)17(26)24-13-7-5-12(6-8-13)16(23)18(27)25-9-10-28-11-25/h1-4,12-13,16H,5-11,23H2,(H,24,26)/t12-,13-,16-/m0/s1
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3.90E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140515
PNG
(CHEMBL22679 | [4-((S)-1-Amino-2-oxo-2-pyrrolidin-1...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1)C(=O)N1CCCC1 |wU:5.8,1.0,wD:2.7,(4.17,-4.08,;4.17,-2.53,;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,;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 Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
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))
BDBM50140518
PNG
(CHEMBL279944 | {4-[(S)-1-Amino-2-(3,3-difluoro-pyr...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1)C(=O)N1CCC(F)(F)C1 |wU:5.8,1.0,wD:2.7,(4.17,-4.08,;4.17,-2.53,;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,;5.5,-1.76,;5.5,-.21,;6.85,-2.53,;8.19,-1.76,;9.34,-2.81,;8.71,-4.19,;8.68,-5.74,;10.11,-4.85,;7.18,-4.05,)|
Show InChI InChI=1S/C20H27F2N3O3/c21-20(22)10-11-25(13-20)18(26)17(23)15-6-8-16(9-7-15)24-19(27)28-12-14-4-2-1-3-5-14/h1-5,15-17H,6-13,23H2,(H,24,27)/t15-,16-,17-/m0/s1
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4.20E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140531
PNG
(CHEMBL277693 | {4-[(S)-1-Amino-2-((R)-3-fluoro-pyr...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)OCc1ccccc1)C(=O)N1CC[C@@H](F)C1 |wU:5.8,1.0,24.26,wD:2.2,(5.79,-6.89,;5.79,-5.34,;4.46,-4.57,;4.46,-3.02,;3.12,-2.25,;1.8,-3.02,;1.8,-4.57,;3.12,-5.34,;.45,-2.22,;-.88,-2.99,;-.88,-4.55,;-2.22,-2.22,;-3.56,-2.99,;-4.89,-2.22,;-4.89,-.68,;-6.22,.09,;-7.57,-.68,;-7.57,-2.22,;-6.23,-2.99,;7.12,-4.57,;7.12,-3.02,;8.45,-5.34,;9.79,-4.57,;10.94,-5.6,;10.31,-7,;11.08,-8.36,;8.78,-6.84,)|
Show InChI InChI=1S/C20H28FN3O3/c21-16-10-11-24(12-16)19(25)18(22)15-6-8-17(9-7-15)23-20(26)27-13-14-4-2-1-3-5-14/h1-5,15-18H,6-13,22H2,(H,23,26)/t15-,16-,17-,18+/m1/s1
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4.30E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM11463
PNG
(CHEMBL22310 | N-{4-[(1S)-1-amino-2-[(3S)-3-fluorop...)
Show SMILES [H][C@@]1(CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)cc1F)[C@H](N)C(=O)N1CC[C@H](F)C1 |r,wU:4.7,19.21,1.0,wD:1.1,26.28,(1.34,.92,;-.05,.24,;-.05,1.79,;-1.38,2.56,;-2.72,1.79,;-2.72,.24,;-1.38,-.53,;-4.05,2.56,;-5.38,1.78,;-6.47,.7,;-4.29,.7,;-6.72,2.55,;-6.72,4.1,;-8.05,4.87,;-9.38,4.1,;-10.72,4.87,;-9.38,2.55,;-8.05,1.78,;-8.05,.24,;1.29,-.53,;1.29,-2.07,;2.62,.24,;2.62,1.78,;3.95,-.53,;5.2,.38,;6.44,-.53,;5.97,-1.99,;6.87,-3.24,;4.43,-1.99,)|
Show InChI InChI=1S/C18H24F3N3O3S/c19-12-3-6-16(15(21)9-12)28(26,27)23-14-4-1-11(2-5-14)17(22)18(25)24-8-7-13(20)10-24/h3,6,9,11,13-14,17,23H,1-2,4-5,7-8,10,22H2/t11-,13-,14-,17-/m0/s1
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4.90E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140522
PNG
(CHEMBL283309 | N-{4-[(S)-1-Amino-2-((R)-3-fluoro-p...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NS(=O)(=O)c1ccc(F)cc1F)C(=O)N1CC[C@@H](F)C1 |wU:1.0,5.8,25.27,wD:2.7,(5.89,-7.16,;5.89,-5.61,;4.56,-4.84,;4.56,-3.3,;3.22,-2.53,;1.89,-3.3,;1.89,-4.84,;3.22,-5.61,;.54,-2.5,;-.79,-3.27,;-.02,-4.62,;-2.14,-4.04,;-1.56,-1.92,;-.79,-.59,;-1.56,.74,;-3.12,.74,;-3.89,2.08,;-3.89,-.59,;-3.12,-1.92,;-3.89,-3.25,;7.22,-4.84,;7.22,-3.3,;8.55,-5.61,;9.89,-4.84,;11.04,-5.89,;10.41,-7.28,;11.16,-8.61,;8.87,-7.12,)|
Show InChI InChI=1S/C18H24F3N3O3S/c19-12-3-6-16(15(21)9-12)28(26,27)23-14-4-1-11(2-5-14)17(22)18(25)24-8-7-13(20)10-24/h3,6,9,11,13-14,17,23H,1-2,4-5,7-8,10,22H2/t11-,13-,14-,17+/m1/s1
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5.20E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140524
PNG
(CHEMBL23924 | N-{4-[(S)-1-Amino-2-((R)-3-fluoro-py...)
Show SMILES N[C@@H]([C@H]1CC[C@@H](CC1)NC(=O)c1ccc(F)c(F)c1)C(=O)N1CC[C@@H](F)C1 |wU:5.8,1.0,24.26,wD:2.7,(7.35,-11.7,;7.35,-10.16,;6.02,-9.4,;6.02,-7.85,;4.67,-7.08,;3.35,-7.85,;3.35,-9.4,;4.67,-10.16,;2.01,-7.06,;.68,-7.81,;.68,-9.37,;-.65,-7.06,;-2,-7.81,;-3.32,-7.06,;-3.32,-5.51,;-4.67,-4.74,;-1.98,-4.74,;-1.97,-3.2,;-.65,-5.51,;8.67,-9.4,;8.67,-7.85,;10,-10.16,;11.34,-9.4,;12.49,-10.44,;11.86,-11.82,;12.61,-13.15,;10.33,-11.67,)|
Show InChI InChI=1S/C19H24F3N3O2/c20-13-7-8-25(10-13)19(27)17(23)11-1-4-14(5-2-11)24-18(26)12-3-6-15(21)16(22)9-12/h3,6,9,11,13-14,17H,1-2,4-5,7-8,10,23H2,(H,24,26)/t11-,13-,14-,17+/m1/s1
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7.30E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140527
PNG
((S)-2-Amino-2-cyclohexyl-1-((S)-3-fluoro-pyrrolidi...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CC[C@H](F)C1
Show InChI InChI=1S/C12H21FN2O/c13-10-6-7-15(8-10)12(16)11(14)9-4-2-1-3-5-9/h9-11H,1-8,14H2/t10-,11-/m0/s1
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>9.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140539
PNG
((S)-2-Amino-2-cyclohexyl-1-((R)-3-fluoro-pyrrolidi...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CC[C@@H](F)C1
Show InChI InChI=1S/C12H21FN2O/c13-10-6-7-15(8-10)12(16)11(14)9-4-2-1-3-5-9/h9-11H,1-8,14H2/t10-,11+/m1/s1
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>9.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50140541
PNG
((S)-2-Amino-2-cyclohexyl-1-(3,3-difluoro-pyrrolidi...)
Show SMILES N[C@@H](C1CCCCC1)C(=O)N1CCC(F)(F)C1 |r|
Show InChI InChI=1S/C12H20F2N2O/c13-12(14)6-7-16(8-12)11(17)10(15)9-4-2-1-3-5-9/h9-10H,1-8,15H2/t10-/m0/s1
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>9.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity of the compound towards human ERG potassium ion channel was determined


Bioorg Med Chem Lett 14: 1265-8 (2004)


Article DOI: 10.1016/j.bmcl.2003.12.040
BindingDB Entry DOI: 10.7270/Q2G73D5Q
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
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
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50151798
PNG
(CHEMBL186877 | [6-(2,4-Dichloro-phenyl)-2-(3,5-dim...)
Show SMILES COc1cc(OC)cc(c1)-c1nc(N(C)C)c(CN(C)C)c(n1)-c1ccc(Cl)cc1Cl
Show InChI InChI=1S/C23H26Cl2N4O2/c1-28(2)13-19-21(18-8-7-15(24)11-20(18)25)26-22(27-23(19)29(3)4)14-9-16(30-5)12-17(10-14)31-6/h7-12H,13H2,1-6H3
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibitory concentration against Dipeptidyl peptidase IV


Bioorg Med Chem Lett 14: 4759-62 (2004)


Article DOI: 10.1016/j.bmcl.2004.06.099
BindingDB Entry DOI: 10.7270/Q2XK8F1Q
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50153406
PNG
(CHEMBL366290 | Trifluoro-acetate3-{(R)-4-[4-((S)-1...)
Show SMILES CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CSCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O
Show InChI InChI=1S/C26H31F2N3O5S/c1-15(2)24(26(34)35)36-20-6-3-16(4-7-20)12-30-25(33)22-13-37-14-31(22)23(32)11-19(29)10-17-9-18(27)5-8-21(17)28/h3-9,15,19,22,24H,10-14,29H2,1-2H3,(H,30,33)(H,34,35)/p+1/t19?,22-,24-/m0/s1
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV


Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50153384
PNG
(CHEMBL364102 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)ccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H33F2N3O5/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1
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n/an/a 0.480n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV


Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50153395
PNG
(CHEMBL364140 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccc(cc2F)C(F)(F)F)cc1)C(O)=O
Show InChI InChI=1S/C28H33F4N3O5/c1-16(2)25(27(38)39)40-21-9-5-17(6-10-21)15-34-26(37)23-4-3-11-35(23)24(36)14-20(33)12-18-7-8-19(13-22(18)29)28(30,31)32/h5-10,13,16,20,23,25H,3-4,11-12,14-15,33H2,1-2H3,(H,34,37)(H,38,39)/p+1/t20?,23-,25+/m0/s1
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n/an/a 0.830n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV


Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11974
PNG
((3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(4-methan...)
Show SMILES CS(=O)(=O)c1ccc(cc1)-c1nc2CN(CCc2s1)C(=O)C[C@H](N)Cc1cc(F)ccc1F |r|
Show InChI InChI=1S/C23H23F2N3O3S2/c1-33(30,31)18-5-2-14(3-6-18)23-27-20-13-28(9-8-21(20)32-23)22(29)12-17(26)11-15-10-16(24)4-7-19(15)25/h2-7,10,17H,8-9,11-13,26H2,1H3/t17-/m1/s1
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n/an/a 1.40n/an/an/an/an/an/a



Merck Research Laboratories



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


Bioorg Med Chem Lett 15: 2253-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.012
BindingDB Entry DOI: 10.7270/Q2445JQ5
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50153412
PNG
(CHEMBL184527 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(Cl)ccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H33ClFN3O5/c1-16(2)25(27(35)36)37-21-8-5-17(6-9-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)13-18-12-19(28)7-10-22(18)29/h5-10,12,16,20,23,25H,3-4,11,13-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV


Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50153398
PNG
(CHEMBL364103 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2cc(F)c(F)cc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H32F3N3O5/c1-15(2)25(27(36)37)38-19-7-5-16(6-8-19)14-32-26(35)23-4-3-9-33(23)24(34)12-18(31)10-17-11-21(29)22(30)13-20(17)28/h5-8,11,13,15,18,23,25H,3-4,9-10,12,14,31H2,1-2H3,(H,32,35)(H,36,37)/p+1/t18?,23-,25+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV


Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50153415
PNG
(CHEMBL366048 | Trifluoro-acetate3-{(S)-2-[4-((R)-1...)
Show SMILES CC(C)[C@@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccc(F)cc2Cl)cc1)C(O)=O
Show InChI InChI=1S/C27H33ClFN3O5/c1-16(2)25(27(35)36)37-21-9-5-17(6-10-21)15-31-26(34)23-4-3-11-32(23)24(33)14-20(30)12-18-7-8-19(29)13-22(18)28/h5-10,13,16,20,23,25H,3-4,11-12,14-15,30H2,1-2H3,(H,31,34)(H,35,36)/p+1/t20?,23-,25+/m0/s1
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n/an/a 1.70n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV


Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50153396
PNG
(CHEMBL364100 | Trifluoro-acetate3-{(S)-2-[4-((S)-1...)
Show SMILES CC(C)[C@H](Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H34FN3O5/c1-17(2)25(27(34)35)36-21-11-9-18(10-12-21)16-30-26(33)23-8-5-13-31(23)24(32)15-20(29)14-19-6-3-4-7-22(19)28/h3-4,6-7,9-12,17,20,23,25H,5,8,13-16,29H2,1-2H3,(H,30,33)(H,34,35)/p+1/t20?,23-,25-/m0/s1
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n/an/a 1.80n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV


Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50221449
PNG
((3R)-1-(8-((1H-imidazol-1-yl)methyl)-2-(trifluorom...)
Show SMILES N[C@@H](CC(=O)N1CCn2nc(nc2C1Cn1ccnc1)C(F)(F)F)Cc1cc(F)c(F)cc1F |w:13.15|
Show InChI InChI=1S/C20H19F6N7O/c21-13-8-15(23)14(22)6-11(13)5-12(27)7-17(34)32-3-4-33-18(29-19(30-33)20(24,25)26)16(32)9-31-2-1-28-10-31/h1-2,6,8,10,12,16H,3-5,7,9,27H2/t12-,16?/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 17: 5934-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.100
BindingDB Entry DOI: 10.7270/Q20C4VH0
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50221444
PNG
((R)-1-((R)-8-((1H-1,2,4-triazol-1-yl)methyl)-2-(tr...)
Show SMILES N[C@@H](CC(=O)N1CCn2nc(nc2[C@H]1Cn1cncn1)C(F)(F)F)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C19H18F6N8O/c20-12-6-14(22)13(21)4-10(12)3-11(26)5-16(34)32-1-2-33-17(29-18(30-33)19(23,24)25)15(32)7-31-9-27-8-28-31/h4,6,8-9,11,15H,1-3,5,7,26H2/t11-,15-/m1/s1
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 17: 5934-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.100
BindingDB Entry DOI: 10.7270/Q20C4VH0
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))
BDBM11524
PNG
((2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-{...)
Show SMILES C[C@H]([C@H]([NH3+])C(=O)N1CC[C@H](F)C1)c1ccc(cc1)-c1cccc(c1)-c1nc(=O)o[nH]1 |r|
Show InChI InChI=1S/C22H23FN4O3/c1-13(19(24)21(28)27-10-9-18(23)12-27)14-5-7-15(8-6-14)16-3-2-4-17(11-16)20-25-22(29)30-26-20/h2-8,11,13,18-19H,9-10,12,24H2,1H3,(H,25,26,29)/p+1/t13-,18-,19-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



Merck Research Laboratories



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


Bioorg Med Chem Lett 15: 2533-6 (2005)


Article DOI: 10.1016/j.bmcl.2005.03.055
BindingDB Entry DOI: 10.7270/Q2K935SH
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50153403
PNG
(CHEMBL365837 | Trifluoro-acetate3-{(S)-2-[4-(1-car...)
Show SMILES CC(C)C(Oc1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CC([NH3+])Cc2ccccc2F)cc1)C(O)=O
Show InChI InChI=1S/C27H34FN3O5/c1-17(2)25(27(34)35)36-21-11-9-18(10-12-21)16-30-26(33)23-8-5-13-31(23)24(32)15-20(29)14-19-6-3-4-7-22(19)28/h3-4,6-7,9-12,17,20,23,25H,5,8,13-16,29H2,1-2H3,(H,30,33)(H,34,35)/p+1/t20?,23-,25?/m0/s1
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n/an/a 3.70n/an/an/an/an/an/a



Merck & Co. Inc.

Curated by ChEMBL


Assay Description
Inhibition of human recombinant Dipeptidylpeptidase IV


Bioorg Med Chem Lett 14: 5151-5 (2004)


Article DOI: 10.1016/j.bmcl.2004.07.056
BindingDB Entry DOI: 10.7270/Q2QR4WM2
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50221454
PNG
((R)-1-((R)-8-(4-(trifluoromethyl)benzyl)-2-(triflu...)
Show SMILES N[C@@H](CC(=O)N1CCn2nc(nc2[C@H]1Cc1ccc(cc1)C(F)(F)F)C(F)(F)F)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C24H20F9N5O/c25-16-11-18(27)17(26)9-13(16)8-15(34)10-20(39)37-5-6-38-21(35-22(36-38)24(31,32)33)19(37)7-12-1-3-14(4-2-12)23(28,29)30/h1-4,9,11,15,19H,5-8,10,34H2/t15-,19-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 17: 5934-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.100
BindingDB Entry DOI: 10.7270/Q20C4VH0
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50221452
PNG
((R)-1-((R)-8-(4-fluorobenzyl)-2-(trifluoromethyl)-...)
Show SMILES N[C@@H](CC(=O)N1CCn2nc(nc2[C@H]1Cc1ccc(F)cc1)C(F)(F)F)Cc1cc(F)c(F)cc1F
Show InChI InChI=1S/C23H20F7N5O/c24-14-3-1-12(2-4-14)7-19-21-32-22(23(28,29)30)33-35(21)6-5-34(19)20(36)10-15(31)8-13-9-17(26)18(27)11-16(13)25/h1-4,9,11,15,19H,5-8,10,31H2/t15-,19-/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 17: 5934-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.100
BindingDB Entry DOI: 10.7270/Q20C4VH0
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50221442
PNG
((3R)-1-(8-((1H-pyrazol-1-yl)methyl)-2-(trifluorome...)
Show SMILES N[C@@H](CC(=O)N1CCn2nc(nc2C1Cn1cccn1)C(F)(F)F)Cc1cc(F)c(F)cc1F |w:13.15|
Show InChI InChI=1S/C20H19F6N7O/c21-13-9-15(23)14(22)7-11(13)6-12(27)8-17(34)32-4-5-33-18(29-19(30-33)20(24,25)26)16(32)10-31-3-1-2-28-31/h1-3,7,9,12,16H,4-6,8,10,27H2/t12-,16?/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 17: 5934-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.100
BindingDB Entry DOI: 10.7270/Q20C4VH0
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50221453
PNG
((3R)-1-(8-((1H-1,2,4-triazol-1-yl)methyl)-2-(trifl...)
Show SMILES N[C@@H](CC(=O)N1CCn2nc(nc2C1Cn1cncn1)C(F)(F)F)Cc1cc(F)c(F)cc1F |w:13.15|
Show InChI InChI=1S/C19H18F6N8O/c20-12-6-14(22)13(21)4-10(12)3-11(26)5-16(34)32-1-2-33-17(29-18(30-33)19(23,24)25)15(32)7-31-9-27-8-28-31/h4,6,8-9,11,15H,1-3,5,7,26H2/t11-,15?/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of DPP4


Bioorg Med Chem Lett 17: 5934-9 (2007)


Article DOI: 10.1016/j.bmcl.2007.07.100
BindingDB Entry DOI: 10.7270/Q20C4VH0
More data for this
Ligand-Target Pair
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