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Compile Data Set for Download or QSAR

Found 99 hits Enz. Inhib. hit(s) with all data for entry = 50046517   
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))
BDBM50391789
PNG
(CHEMBL2146757)
Show SMILES [O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(cc3)C#N)CC2)cc1
Show InChI InChI=1S/C21H24N4O2/c22-17-20-3-1-18(2-4-20)9-11-23-13-15-24(16-14-23)12-10-19-5-7-21(8-6-19)25(26)27/h1-8H,9-16H2
PDB
MMDB

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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116796
PNG
(CHEMBL3612814)
Show SMILES Cc1nc(ccc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O4/c1-15-18(4-5-19-20(15)14-32-24(19)31)22(29)12-27-7-9-28(10-8-27)13-23(30)21-6-3-17(11-25)16(2)26-21/h3-6,22-23,29-30H,7-10,12-14H2,1-2H3/t22-,23?/s2
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n/an/a 12n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116799
PNG
(CHEMBL3612928)
Show SMILES [2H]C([2H])([2H])Oc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/s2/i2D3
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n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Renal Outer Medullary Potassium (ROMK)


(Rattus norvegicus (Rat))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22-/s2
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116799
PNG
(CHEMBL3612928)
Show SMILES [2H]C([2H])([2H])Oc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/s2/i2D3
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n/an/a 16n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116795
PNG
(CHEMBL3612807)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(C[C@H](O)c2ccc(cn2)C#N)CC1 |r|
Show InChI InChI=1/C23H26N4O4/c1-15-17(3-4-18-19(15)14-31-23(18)30)21(28)12-26-6-8-27(9-7-26)13-22(29)20-5-2-16(10-24)11-25-20/h2-5,11,21-22,28-29H,6-9,12-14H2,1H3/t21-,22-/s2
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n/an/a 18n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116799
PNG
(CHEMBL3612928)
Show SMILES [2H]C([2H])([2H])Oc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/s2/i2D3
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116798
PNG
(CHEMBL3612926)
Show SMILES CCOc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C25H30N4O5/c1-3-33-24-10-21(27-12-17(24)11-26)23(31)14-29-8-6-28(7-9-29)13-22(30)18-4-5-19-20(16(18)2)15-34-25(19)32/h4-5,10,12,22-23,30-31H,3,6-9,13-15H2,1-2H3/t22-,23?/s2
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22-/s2
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116798
PNG
(CHEMBL3612926)
Show SMILES CCOc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C25H30N4O5/c1-3-33-24-10-21(27-12-17(24)11-26)23(31)14-29-8-6-28(7-9-29)13-22(30)18-4-5-19-20(16(18)2)15-34-25(19)32/h4-5,10,12,22-23,30-31H,3,6-9,13-15H2,1-2H3/t22-,23?/s2
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n/an/a 29n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22-/s2
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n/an/a 32n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116829
PNG
(CHEMBL3612796)
Show SMILES COc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3C)CC2)ccc1C#N
Show InChI InChI=1S/C25H29N3O3/c1-18-20(5-6-22-23(18)17-31-25(22)29)8-10-28-13-11-27(12-14-28)9-7-19-3-4-21(16-26)24(15-19)30-2/h3-6,15H,7-14,17H2,1-2H3
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n/an/a 35n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116798
PNG
(CHEMBL3612926)
Show SMILES CCOc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C25H30N4O5/c1-3-33-24-10-21(27-12-17(24)11-26)23(31)14-29-8-6-28(7-9-29)13-22(30)18-4-5-19-20(16(18)2)15-34-25(19)32/h4-5,10,12,22-23,30-31H,3,6-9,13-15H2,1-2H3/t22-,23?/s2
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n/an/a 40n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116843
PNG
(CHEMBL3612811)
Show SMILES COc1cc(ccc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C25H29N3O5/c1-16-19(5-6-20-21(16)15-33-25(20)31)23(30)14-28-9-7-27(8-10-28)13-22(29)17-3-4-18(12-26)24(11-17)32-2/h3-6,11,22-23,29-30H,7-10,13-15H2,1-2H3/t22?,23-/s2
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n/an/a 43n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116797
PNG
(CHEMBL3612924)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(CC(O)c2cc(C3CC3)c(cn2)C#N)CC1 |r|
Show InChI InChI=1/C26H30N4O4/c1-16-19(4-5-20-22(16)15-34-26(20)33)24(31)13-29-6-8-30(9-7-29)14-25(32)23-10-21(17-2-3-17)18(11-27)12-28-23/h4-5,10,12,17,24-25,31-32H,2-3,6-9,13-15H2,1H3/t24-,25?/s2
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n/an/a 46n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116796
PNG
(CHEMBL3612814)
Show SMILES Cc1nc(ccc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O4/c1-15-18(4-5-19-20(15)14-32-24(19)31)22(29)12-27-7-9-28(10-8-27)13-23(30)21-6-3-17(11-25)16(2)26-21/h3-6,22-23,29-30H,7-10,12-14H2,1-2H3/t22-,23?/s2
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n/an/a 49n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116801
PNG
(CHEMBL3612806)
Show SMILES COc1cc(ncc1C#N)C(O)CN1CCN(CCc2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1/C24H28N4O4/c1-16-17(3-4-19-20(16)15-32-24(19)30)5-6-27-7-9-28(10-8-27)14-22(29)21-11-23(31-2)18(12-25)13-26-21/h3-4,11,13,22,29H,5-10,14-15H2,1-2H3
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n/an/a 49n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116797
PNG
(CHEMBL3612924)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(CC(O)c2cc(C3CC3)c(cn2)C#N)CC1 |r|
Show InChI InChI=1/C26H30N4O4/c1-16-19(4-5-20-22(16)15-34-26(20)33)24(31)13-29-6-8-30(9-7-29)14-25(32)23-10-21(17-2-3-17)18(11-27)12-28-23/h4-5,10,12,17,24-25,31-32H,2-3,6-9,13-15H2,1H3/t24-,25?/s2
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n/an/a 54n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116827
PNG
(CHEMBL3612798)
Show SMILES COc1cc(CCN2CCN(CC(F)c3ccc4C(=O)OCc4c3C)CC2)ccc1C#N
Show InChI InChI=1/C25H28FN3O3/c1-17-20(5-6-21-22(17)16-32-25(21)30)23(26)15-29-11-9-28(10-12-29)8-7-18-3-4-19(14-27)24(13-18)31-2/h3-6,13,23H,7-12,15-16H2,1-2H3
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n/an/a 60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116840
PNG
(CHEMBL3612813)
Show SMILES Cc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O4/c1-15-9-21(26-11-17(15)10-25)23(30)13-28-7-5-27(6-8-28)12-22(29)18-3-4-19-20(16(18)2)14-32-24(19)31/h3-4,9,11,22-23,29-30H,5-8,12-14H2,1-2H3/t22-,23?/s2
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n/an/a 61n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50442600
PNG
(CHEMBL2441437 | US9056859, 1)
Show SMILES O=C(Cc1ccc(cc1)-n1cnnn1)N1CCN(CCc2ccc3C(=O)OCc3c2)CC1
Show InChI InChI=1S/C23H24N6O3/c30-22(14-17-1-4-20(5-2-17)29-16-24-25-26-29)28-11-9-27(10-12-28)8-7-18-3-6-21-19(13-18)15-32-23(21)31/h1-6,13,16H,7-12,14-15H2
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n/an/a 64n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116796
PNG
(CHEMBL3612814)
Show SMILES Cc1nc(ccc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O4/c1-15-18(4-5-19-20(15)14-32-24(19)31)22(29)12-27-7-9-28(10-8-27)13-23(30)21-6-3-17(11-25)16(2)26-21/h3-6,22-23,29-30H,7-10,12-14H2,1-2H3/t22-,23?/s2
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n/an/a 64n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116800
PNG
(CHEMBL3612809)
Show SMILES COc1cc(ncc1C#N)[C@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O5/c1-15-17(3-4-18-19(15)14-33-24(18)31)21(29)12-27-5-7-28(8-6-27)13-22(30)20-9-23(32-2)16(10-25)11-26-20/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22+/s2
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n/an/a 67n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116840
PNG
(CHEMBL3612813)
Show SMILES Cc1cc(ncc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C24H28N4O4/c1-15-9-21(26-11-17(15)10-25)23(30)13-28-7-5-27(6-8-28)12-22(29)18-3-4-19-20(16(18)2)14-32-24(19)31/h3-4,9,11,22-23,29-30H,5-8,12-14H2,1-2H3/t22-,23?/s2
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n/an/a 69n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116820
PNG
(CHEMBL3612805)
Show SMILES COc1cc(ccc1C#N)C(O)CN1CCN(CCc2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1/C25H29N3O4/c1-17-18(5-6-21-22(17)16-32-25(21)30)7-8-27-9-11-28(12-10-27)15-23(29)19-3-4-20(14-26)24(13-19)31-2/h3-6,13,23,29H,7-12,15-16H2,1-2H3
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n/an/a 70n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50391789
PNG
(CHEMBL2146757)
Show SMILES [O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc(cc3)C#N)CC2)cc1
Show InChI InChI=1S/C21H24N4O2/c22-17-20-3-1-18(2-4-20)9-11-23-13-15-24(16-14-23)12-10-19-5-7-21(8-6-19)25(26)27/h1-8H,9-16H2
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n/an/a 79n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116830
PNG
(CHEMBL3612795)
Show SMILES [O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)cc1
Show InChI InChI=1S/C22H25N3O4/c26-22-21-6-3-18(15-19(21)16-29-22)8-10-24-13-11-23(12-14-24)9-7-17-1-4-20(5-2-17)25(27)28/h1-6,15H,7-14,16H2
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n/an/a 89n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50391783
PNG
(CHEMBL2146876)
Show SMILES COc1cc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)ccc1C#N
Show InChI InChI=1S/C24H27N3O3/c1-29-23-15-19(2-4-20(23)16-25)7-9-27-12-10-26(11-13-27)8-6-18-3-5-22-21(14-18)17-30-24(22)28/h2-5,14-15H,6-13,17H2,1H3
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n/an/a 89n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116797
PNG
(CHEMBL3612924)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(CC(O)c2cc(C3CC3)c(cn2)C#N)CC1 |r|
Show InChI InChI=1/C26H30N4O4/c1-16-19(4-5-20-22(16)15-34-26(20)33)24(31)13-29-6-8-30(9-7-29)14-25(32)23-10-21(17-2-3-17)18(11-27)12-28-23/h4-5,10,12,17,24-25,31-32H,2-3,6-9,13-15H2,1H3/t24-,25?/s2
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n/an/a 90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116843
PNG
(CHEMBL3612811)
Show SMILES COc1cc(ccc1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C25H29N3O5/c1-16-19(5-6-20-21(16)15-33-25(20)31)23(30)14-28-9-7-27(8-10-28)13-22(29)17-3-4-18(12-26)24(11-17)32-2/h3-6,11,22-23,29-30H,7-10,13-15H2,1-2H3/t22?,23-/s2
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n/an/a 100n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116825
PNG
(CHEMBL3612800)
Show SMILES COC(CN1CCN(CCc2ccc(C#N)c(OC)c2)CC1)c1ccc2C(=O)OCc2c1C
Show InChI InChI=1/C26H31N3O4/c1-18-21(6-7-22-23(18)17-33-26(22)30)25(32-3)16-29-12-10-28(11-13-29)9-8-19-4-5-20(15-27)24(14-19)31-2/h4-7,14,25H,8-13,16-17H2,1-3H3
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n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116826
PNG
(CHEMBL3612799)
Show SMILES COc1cc(CCN2CCN(CC(O)c3ccc4C(=O)OCc4c3C)CC2)ccc1C#N
Show InChI InChI=1/C25H29N3O4/c1-17-20(5-6-21-22(17)16-32-25(21)30)23(29)15-28-11-9-27(10-12-28)8-7-18-3-4-19(14-26)24(13-18)31-2/h3-6,13,23,29H,7-12,15-16H2,1-2H3
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n/an/a 120n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116838
PNG
(CHEMBL3612922)
Show SMILES Cc1cc(cnc1C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1)C#N |r|
Show InChI InChI=1/C24H28N4O4/c1-15-9-17(10-25)11-26-23(15)22(30)13-28-7-5-27(6-8-28)12-21(29)18-3-4-19-20(16(18)2)14-32-24(19)31/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/s2
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n/an/a 130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116832
PNG
(CHEMBL3612925)
Show SMILES COc1cc(nc(C)c1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C25H30N4O5/c1-15-17(4-5-18-20(15)14-34-25(18)32)22(30)12-28-6-8-29(9-7-28)13-23(31)21-10-24(33-3)19(11-26)16(2)27-21/h4-5,10,22-23,30-31H,6-9,12-14H2,1-3H3/t22-,23?/s2
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n/an/a 130n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116795
PNG
(CHEMBL3612807)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(C[C@H](O)c2ccc(cn2)C#N)CC1 |r|
Show InChI InChI=1/C23H26N4O4/c1-15-17(3-4-18-19(15)14-31-23(18)30)21(28)12-26-6-8-27(9-7-26)13-22(29)20-5-2-16(10-24)11-25-20/h2-5,11,21-22,28-29H,6-9,12-14H2,1H3/t21-,22-/s2
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n/an/a 140n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50116830
PNG
(CHEMBL3612795)
Show SMILES [O-][N+](=O)c1ccc(CCN2CCN(CCc3ccc4C(=O)OCc4c3)CC2)cc1
Show InChI InChI=1S/C22H25N3O4/c26-22-21-6-3-18(15-19(21)16-29-22)8-10-24-13-11-23(12-14-24)9-7-17-1-4-20(5-2-17)25(27)28/h1-6,15H,7-14,16H2
PDB
MMDB

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n/an/a 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116822
PNG
(CHEMBL3612803)
Show SMILES COc1cc(ccc1C#N)C(C)CN1CCN(CCc2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1/C26H31N3O3/c1-18(21-4-5-22(15-27)25(14-21)31-3)16-29-12-10-28(11-13-29)9-8-20-6-7-23-24(19(20)2)17-32-26(23)30/h4-7,14,18H,8-13,16-17H2,1-3H3
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n/an/a 150n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116828
PNG
(CHEMBL3612797)
Show SMILES COc1cc(CCN2CCN(CC(C)c3ccc4C(=O)OCc4c3C)CC2)ccc1C#N
Show InChI InChI=1/C26H31N3O3/c1-18(22-6-7-23-24(19(22)2)17-32-26(23)30)16-29-12-10-28(11-13-29)9-8-20-4-5-21(15-27)25(14-20)31-3/h4-7,14,18H,8-13,16-17H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116823
PNG
(CHEMBL3612802)
Show SMILES COc1cc(CC(C)N2CCN(CCc3ccc4C(=O)OCc4c3C)CC2)ccc1C#N
Show InChI InChI=1/C26H31N3O3/c1-18(14-20-4-5-22(16-27)25(15-20)31-3)29-12-10-28(11-13-29)9-8-21-6-7-23-24(19(21)2)17-32-26(23)30/h4-7,15,18H,8-14,17H2,1-3H3
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n/an/a 190n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116832
PNG
(CHEMBL3612925)
Show SMILES COc1cc(nc(C)c1C#N)C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1 |r|
Show InChI InChI=1/C25H30N4O5/c1-15-17(4-5-18-20(15)14-34-25(18)32)22(30)12-28-6-8-29(9-7-28)13-23(31)21-10-24(33-3)19(11-26)16(2)27-21/h4-5,10,22-23,30-31H,6-9,12-14H2,1-3H3/t22-,23?/s2
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116824
PNG
(CHEMBL3612801)
Show SMILES CCOC(CN1CCN(CCc2ccc(C#N)c(OC)c2)CC1)c1ccc2C(=O)OCc2c1C
Show InChI InChI=1/C27H33N3O4/c1-4-33-26(22-7-8-23-24(19(22)2)18-34-27(23)31)17-30-13-11-29(12-14-30)10-9-20-5-6-21(16-28)25(15-20)32-3/h5-8,15,26H,4,9-14,17-18H2,1-3H3
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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50391768
PNG
(CHEMBL2146871 | US9073882, 95)
Show SMILES O=C1OCc2cc(CCN3CCN(CCc4ccc(cc4)C#N)CC3)ccc12
Show InChI InChI=1S/C23H25N3O2/c24-16-20-3-1-18(2-4-20)7-9-25-11-13-26(14-12-25)10-8-19-5-6-22-21(15-19)17-28-23(22)27/h1-6,15H,7-14,17H2
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n/an/a 300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116821
PNG
(CHEMBL3612804)
Show SMILES COc1cc(ccc1C#N)C(C)(C)CN1CCN(CCc2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/C27H33N3O3/c1-19-20(6-8-23-24(19)17-33-26(23)31)9-10-29-11-13-30(14-12-29)18-27(2,3)22-7-5-21(16-28)25(15-22)32-4/h5-8,15H,9-14,17-18H2,1-4H3
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n/an/a 300n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116833
PNG
(CHEMBL3612923)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(CC(O)c2ncc(cc2Cl)C#N)CC1 |r|
Show InChI InChI=1/C23H25ClN4O4/c1-14-16(2-3-17-18(14)13-32-23(17)31)20(29)11-27-4-6-28(7-5-27)12-21(30)22-19(24)8-15(9-25)10-26-22/h2-3,8,10,20-21,29-30H,4-7,11-13H2,1H3/t20-,21?/s2
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n/an/a 340n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116848
PNG
(CHEMBL3612808)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(C[C@@H](O)c2ccc(cn2)C#N)CC1 |r|
Show InChI InChI=1/C23H26N4O4/c1-15-17(3-4-18-19(15)14-31-23(18)30)21(28)12-26-6-8-27(9-7-26)13-22(29)20-5-2-16(10-24)11-25-20/h2-5,11,21-22,28-29H,6-9,12-14H2,1H3/t21-,22+/s2
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n/an/a 410n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50391768
PNG
(CHEMBL2146871 | US9073882, 95)
Show SMILES O=C1OCc2cc(CCN3CCN(CCc4ccc(cc4)C#N)CC3)ccc12
Show InChI InChI=1S/C23H25N3O2/c24-16-20-3-1-18(2-4-20)7-9-25-11-13-26(14-12-25)10-8-19-5-6-22-21(15-19)17-28-23(22)27/h1-6,15H,7-14,17H2
PDB
MMDB

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Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116833
PNG
(CHEMBL3612923)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(CC(O)c2ncc(cc2Cl)C#N)CC1 |r|
Show InChI InChI=1/C23H25ClN4O4/c1-14-16(2-3-17-18(14)13-32-23(17)31)20(29)11-27-4-6-28(7-5-27)12-21(30)22-19(24)8-15(9-25)10-26-22/h2-3,8,10,20-21,29-30H,4-7,11-13H2,1H3/t20-,21?/s2
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n/an/a 500n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116838
PNG
(CHEMBL3612922)
Show SMILES Cc1cc(cnc1C(O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1)C#N |r|
Show InChI InChI=1/C24H28N4O4/c1-15-9-17(10-25)11-26-23(15)22(30)13-28-7-5-27(6-8-28)12-21(29)18-3-4-19-20(16(18)2)14-32-24(19)31/h3-4,9,11,21-22,29-30H,5-8,12-14H2,1-2H3/t21-,22?/s2
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n/an/a 640n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116831
PNG
(CHEMBL3612927)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(CC(O)c2cc(c(cn2)C#N)C(F)(F)F)CC1 |r|
Show InChI InChI=1/C24H25F3N4O4/c1-14-16(2-3-17-18(14)13-35-23(17)34)21(32)11-30-4-6-31(7-5-30)12-22(33)20-8-19(24(25,26)27)15(9-28)10-29-20/h2-3,8,10,21-22,32-33H,4-7,11-13H2,1H3/t21-,22?/s2
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n/an/a 850n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens (Human))
BDBM50116831
PNG
(CHEMBL3612927)
Show SMILES Cc1c2COC(=O)c2ccc1[C@@H](O)CN1CCN(CC(O)c2cc(c(cn2)C#N)C(F)(F)F)CC1 |r|
Show InChI InChI=1/C24H25F3N4O4/c1-14-16(2-3-17-18(14)13-35-23(17)34)21(32)11-30-4-6-31(7-5-30)12-22(33)20-8-19(24(25,26)27)15(9-28)10-29-20/h2-3,8,10,21-22,32-33H,4-7,11-13H2,1H3/t21-,22?/s2
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n/an/a 960n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of ROMK (unknown origin) expressed in HEK293 cells by thallium flux assay


ACS Med Chem Lett 6: 747-52 (2015)


BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
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