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Compile Data Set for Download or QSAR

Found 5041 hits with Last Name = 'weber' and Initial = 'ae'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50003020
PNG
(MK-3102 | OMARIGLIPTIN | US10155775, Omarigliptin)
Show SMILES CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F |r|
Show InChI InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of DPP4 (unknown origin)


J Med Chem 57: 3205-12 (2014)


Article DOI: 10.1021/jm401992e
BindingDB Entry DOI: 10.7270/Q2WD423H
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50050513
PNG
((R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-y...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O |r|
Show InChI InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1
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2n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dipeptidyl-peptidase IV


J Med Chem 47: 4135-41 (2004)


Article DOI: 10.1021/jm030628v
BindingDB Entry DOI: 10.7270/Q2902380
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50135048
PNG
(2-Amino-2-cyclohexyl-1-pyrrolidin-1-yl-ethanone | ...)
Show SMILES NC(C1CCCCC1)C(=O)N1CCCC1
Show InChI InChI=1S/C12H22N2O/c13-11(10-6-2-1-3-7-10)12(15)14-8-4-5-9-14/h10-11H,1-9,13H2
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64n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against dipeptidyl-peptidase IV


J Med Chem 47: 4135-41 (2004)


Article DOI: 10.1021/jm030628v
BindingDB Entry DOI: 10.7270/Q2902380
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 2 (DPP II)


(Homo sapiens (Human))
BDBM50050513
PNG
((R)-1-((S)-2-amino-3-methylbutanoyl)pyrrolidin-2-y...)
Show SMILES CC(C)[C@H](N)C(=O)N1CCC[C@H]1B(O)O |r|
Show InChI InChI=1S/C9H19BN2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8,14-15H,3-5,11H2,1-2H3/t7-,8-/m0/s1
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125n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of quiescent cell proline dipeptidase (QPP)


J Med Chem 47: 4135-41 (2004)


Article DOI: 10.1021/jm030628v
BindingDB Entry DOI: 10.7270/Q2902380
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM11464
PNG
((2S,3S)-2-amino-3-methyl-1-(1,3-thiazolidin-3-yl)p...)
Show SMILES CC[C@H](C)[C@H](N)C(=O)N1CCSC1 |r|
Show InChI InChI=1S/C9H18N2OS/c1-3-7(2)8(10)9(12)11-4-5-13-6-11/h7-8H,3-6,10H2,1-2H3/t7-,8-/m0/s1
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126n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Binding affinity for dipeptidyl-peptidase IV


J Med Chem 47: 4135-41 (2004)


Article DOI: 10.1021/jm030628v
BindingDB Entry DOI: 10.7270/Q2902380
More data for this
Ligand-Target Pair
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))
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))
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))
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))
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))
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))
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 & 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 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))
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))
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
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245192
PNG
(3-((S)-4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylp...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(C[C@H]1C(=O)NC(C)C)c1cc(C(O)=O)c2ccccc2c1 |r|
Show InChI InChI=1S/C38H38FN5O5/c1-5-49-28-11-8-10-26(19-28)44-21-33(41-35(44)30-14-13-24(4)17-32(30)39)37(46)43-16-15-42(22-34(43)36(45)40-23(2)3)27-18-25-9-6-7-12-29(25)31(20-27)38(47)48/h6-14,17-21,23,34H,5,15-16,22H2,1-4H3,(H,40,45)(H,47,48)/t34-/m0/s1
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n/an/a 0.0100n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245186
PNG
(3-((S)-4-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazol...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(C[C@H]1C(=O)NC(C)C)c1cc(C(O)=O)c2ccccc2c1 |r|
Show InChI InChI=1S/C38H39N5O5/c1-5-48-30-11-8-10-28(20-30)43-22-33(40-35(43)26-15-13-25(4)14-16-26)37(45)42-18-17-41(23-34(42)36(44)39-24(2)3)29-19-27-9-6-7-12-31(27)32(21-29)38(46)47/h6-16,19-22,24,34H,5,17-18,23H2,1-4H3,(H,39,44)(H,46,47)/t34-/m0/s1
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n/an/a 0.0160n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245205
PNG
(2-((S)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazol...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(C[C@H]1C(=O)NCC(O)=O)c1cnc2ccccc2c1 |r|
Show InChI InChI=1S/C35H34N6O5/c1-3-46-28-9-6-8-26(18-28)41-21-30(38-33(41)24-13-11-23(2)12-14-24)35(45)40-16-15-39(22-31(40)34(44)37-20-32(42)43)27-17-25-7-4-5-10-29(25)36-19-27/h4-14,17-19,21,31H,3,15-16,20,22H2,1-2H3,(H,37,44)(H,42,43)/t31-/m0/s1
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n/an/a 0.0180n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263230
PNG
(3-(4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(2...)
Show SMILES Cc1ccc(-c2nc(cn2-c2ccc3OCCOc3c2)C(=O)N2CCN(CC2)c2cc(C(O)=O)c3ccccc3c2)c(F)c1
Show InChI InChI=1S/C34H29FN4O5/c1-21-6-8-26(28(35)16-21)32-36-29(20-39(32)23-7-9-30-31(19-23)44-15-14-43-30)33(40)38-12-10-37(11-13-38)24-17-22-4-2-3-5-25(22)27(18-24)34(41)42/h2-9,16-20H,10-15H2,1H3,(H,41,42)
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50263229
PNG
(3-(4-(1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-(4...)
Show SMILES OC(=O)c1cc(cc2ccccc12)N1CCN(CC1)C(=O)c1cn(c(n1)-c1ccc(F)cc1)-c1ccc2OCCOc2c1
Show InChI InChI=1S/C33H27FN4O5/c34-23-7-5-21(6-8-23)31-35-28(20-38(31)24-9-10-29-30(19-24)43-16-15-42-29)32(39)37-13-11-36(12-14-37)25-17-22-3-1-2-4-26(22)27(18-25)33(40)41/h1-10,17-20H,11-16H2,(H,40,41)
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n/an/a 0.0300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50343722
PNG
(3-(4-(5-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-4-(2...)
Show SMILES Cc1ccc(c(F)c1)-c1nc(ncc1-c1ccc2OCCOc2c1)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C35H29FN4O5/c1-21-6-8-26(29(36)16-21)32-28(23-7-9-30-31(18-23)45-15-14-44-30)20-37-33(38-32)34(41)40-12-10-39(11-13-40)24-17-22-4-2-3-5-25(22)27(19-24)35(42)43/h2-9,16-20H,10-15H2,1H3,(H,42,43)
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n/an/a 0.0340n/an/an/an/an/an/a



Merck& Co. Inc.

Curated by ChEMBL


Assay Description
Displacement of [I125]-CCK8 from human CCK1 receptor expressed in CHO Flip cells after 2 hrs by scintillation counting


Bioorg Med Chem Lett 21: 2911-5 (2011)


Article DOI: 10.1016/j.bmcl.2011.03.069
BindingDB Entry DOI: 10.7270/Q2TB177X
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245195
PNG
(2-(((R)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazo...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(C[C@@H]1COCC(O)=O)c1cnc2ccccc2c1 |r|
Show InChI InChI=1S/C35H35N5O5/c1-3-45-30-9-6-8-27(18-30)40-21-32(37-34(40)25-13-11-24(2)12-14-25)35(43)39-16-15-38(20-29(39)22-44-23-33(41)42)28-17-26-7-4-5-10-31(26)36-19-28/h4-14,17-19,21,29H,3,15-16,20,22-23H2,1-2H3,(H,41,42)/t29-/m1/s1
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n/an/a 0.0390n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245187
PNG
(3-(4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylpheny...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C34H31FN4O4/c1-3-43-26-9-6-8-24(19-26)39-21-31(36-32(39)28-12-11-22(2)17-30(28)35)33(40)38-15-13-37(14-16-38)25-18-23-7-4-5-10-27(23)29(20-25)34(41)42/h4-12,17-21H,3,13-16H2,1-2H3,(H,41,42)
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n/an/a 0.0400n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245188
PNG
(3-((S)-3-((carboxymethoxy)methyl)-4-(1-(3-ethoxyph...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(C[C@H]1COCC(O)=O)c1cc(C(O)=O)c2ccccc2c1 |r|
Show InChI InChI=1S/C37H35FN4O7/c1-3-49-28-9-6-8-25(17-28)42-20-33(39-35(42)30-12-11-23(2)15-32(30)38)36(45)41-14-13-40(19-27(41)21-48-22-34(43)44)26-16-24-7-4-5-10-29(24)31(18-26)37(46)47/h4-12,15-18,20,27H,3,13-14,19,21-22H2,1-2H3,(H,43,44)(H,46,47)/t27-/m0/s1
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n/an/a 0.0410n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Phosphodiesterase Type 3 (PDE3B)


(Homo sapiens (Human))
BDBM15311
PNG
((5R)-5-methyl-6-{4-[(2-{[3-(3-nitrophenyl)phenyl]m...)
Show SMILES C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc(c3)-c3cccc(c3)[N+]([O-])=O)C(=O)CCC2)cc1 |r,c:6,14|
Show InChI InChI=1S/C30H28N4O4/c1-19-15-29(36)32-33-30(19)21-11-13-24(14-12-21)31-27-9-4-10-28(35)26(27)17-20-5-2-6-22(16-20)23-7-3-8-25(18-23)34(37)38/h2-3,5-8,11-14,16,18-19,31H,4,9-10,15,17H2,1H3,(H,32,36)/t19-/m1/s1
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n/an/a 0.0490n/an/an/an/a7.522



Merck Research Laboratories



Assay Description
PDE activity was monitored by measuring the hydrolysis of [3H]-cAMP to [3H]-AMP using scintillation proximity assay (SPA). [3H]-AMP was captured by t...


Bioorg Med Chem Lett 13: 3983-7 (2003)


BindingDB Entry DOI: 10.7270/Q2JD4V11
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245201
PNG
(3-(((S)-1-(1-(3-ethoxyphenyl)-2-p-tolyl-1H-imidazo...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1)C(=O)N1CCN(C[C@H]1COCC(O)=O)c1cnc2ccccc2c1 |r|
Show InChI InChI=1S/C35H35N5O5/c1-3-45-30-9-6-8-27(18-30)40-21-32(37-34(40)25-13-11-24(2)12-14-25)35(43)39-16-15-38(20-29(39)22-44-23-33(41)42)28-17-26-7-4-5-10-31(26)36-19-28/h4-14,17-19,21,29H,3,15-16,20,22-23H2,1-2H3,(H,41,42)/t29-/m0/s1
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n/an/a 0.0520n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245189
PNG
(3-((R)-3-(acetamidomethyl)-4-(1-(3-ethoxyphenyl)-2...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(C[C@H]1CNC(C)=O)c1cc(C(O)=O)c2ccccc2c1 |r|
Show InChI InChI=1S/C37H36FN5O5/c1-4-48-29-10-7-9-26(18-29)43-22-34(40-35(43)31-13-12-23(2)16-33(31)38)36(45)42-15-14-41(21-28(42)20-39-24(3)44)27-17-25-8-5-6-11-30(25)32(19-27)37(46)47/h5-13,16-19,22,28H,4,14-15,20-21H2,1-3H3,(H,39,44)(H,46,47)/t28-/m1/s1
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n/an/a 0.0580n/an/an/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4833-7 (2008)


Article DOI: 10.1016/j.bmcl.2008.07.083
BindingDB Entry DOI: 10.7270/Q2RJ4J94
More data for this
Ligand-Target Pair
Cholecystokinin receptor


(Homo sapiens (Human))
BDBM50245187
PNG
(3-(4-(1-(3-ethoxyphenyl)-2-(2-fluoro-4-methylpheny...)
Show SMILES CCOc1cccc(c1)-n1cc(nc1-c1ccc(C)cc1F)C(=O)N1CCN(CC1)c1cc(C(O)=O)c2ccccc2c1
Show InChI InChI=1S/C34H31FN4O4/c1-3-43-26-9-6-8-24(19-26)39-21-31(36-32(39)28-12-11-22(2)17-30(28)35)33(40)38-15-13-37(14-16-38)25-18-23-7-4-5-10-27(23)29(20-25)34(41)42/h4-12,17-21H,3,13-16H2,1-2H3,(H,41,42)
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n/an/a 0.0600n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human CCK1 receptor


Bioorg Med Chem Lett 18: 4393-6 (2008)


Article DOI: 10.1016/j.bmcl.2008.06.057
BindingDB Entry DOI: 10.7270/Q2HH6JW0
More data for this
Ligand-Target Pair
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