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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 432.4
BDBM50442600
Wt: 452.5
BDBM155928
Wt: 462.4
BDBM50204281

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 39 hits in this display   
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
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
Show InChI InChI=1S/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-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK by thallium flux assay


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


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens)
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/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-/m0/s1
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n/an/a 27n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


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


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens)
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/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-/m0/s1
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n/an/a 32n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


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


Article DOI: 10.1021/ml500440u
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
Show InChI InChI=1S/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-/m0/s1
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n/an/a 36n/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Block of Kir 1.1 (ROMKl) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391 : 85- 100 (1981)) using the IonWork...


US Patent US9018211 (2015)


BindingDB Entry DOI: 10.7270/Q2CC0ZDS
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens)
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)


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens)
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 human ROMK channel by electrophysiology assay


Bioorg Med Chem Lett 23: 5829-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.104
BindingDB Entry DOI: 10.7270/Q28K7BHG
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens)
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 human ROMK expressed in CHO cells by whole-cell voltage clamp method


Bioorg Med Chem Lett 26: 2339-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.035
BindingDB Entry DOI: 10.7270/Q2668G3Q
More data for this
Ligand-Target Pair
Renal Outer Medullary Potassium (ROMK)


(Rattus norvegicus (Rat))
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 65n/an/an/an/a7.4n/a



Merck Sharp & Dohme Corp.

US Patent


Assay Description
Block of Kir1.1 (ROMKI) currents was examined by whole cell voltage clamp (Hamill et. al. Pfluegers Archives 391:85-100 (1981)) using the IonWorks Qu...


US Patent US9056859 (2015)


BindingDB Entry DOI: 10.7270/Q20P0XS0
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens)
BDBM50204281
PNG
(CHEMBL3933749)
Show SMILES Cc1c(ccc(F)c1C#N)[C@@H]1CN2CCN(C[C@H]2CO1)C(=O)Cc1ccc(cn1)-n1cnnn1
Show InChI InChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22-/m0/s1
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n/an/a 73n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ROMK expressed in CHO cells after 6 mins at -70 mV holding potential by electrophysiology method


Bioorg Med Chem Lett 26: 5695-5702 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.064
BindingDB Entry DOI: 10.7270/Q2F191PS
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 1


(Homo sapiens)
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 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis


Bioorg Med Chem Lett 23: 5829-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.104
BindingDB Entry DOI: 10.7270/Q28K7BHG
More data for this
Ligand-Target Pair
Renal Outer Medullary Potassium (ROMK)


(Rattus norvegicus (Rat))
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 113n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of rat ROMK channel-mediated 86Rb+ flux


Bioorg Med Chem Lett 23: 5829-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.104
BindingDB Entry DOI: 10.7270/Q28K7BHG
More data for this
Ligand-Target Pair
Somatostatin receptor type 2


(Homo sapiens (Human))
BDBM50204281
PNG
(CHEMBL3933749)
Show SMILES Cc1c(ccc(F)c1C#N)[C@@H]1CN2CCN(C[C@H]2CO1)C(=O)Cc1ccc(cn1)-n1cnnn1
Show InChI InChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22-/m0/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Somatostatin receptor type 2 (unknown origin) by radioligand binding assay


Bioorg Med Chem Lett 26: 5695-5702 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.064
BindingDB Entry DOI: 10.7270/Q2F191PS
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
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 4.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG by electrophysiology analysis


Bioorg Med Chem Lett 26: 2339-43 (2016)


Article DOI: 10.1016/j.bmcl.2016.03.035
BindingDB Entry DOI: 10.7270/Q2668G3Q
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(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 4.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by electrophysiology assay


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


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Inward rectifier potassium channel 13


(Homo sapiens)
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>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Kir7.1 channel (unknown origin)


Bioorg Med Chem Lett 23: 5829-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.104
BindingDB Entry DOI: 10.7270/Q28K7BHG
More data for this
Ligand-Target Pair
Inward rectifier potassium channel 13


(Homo sapiens)
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/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-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Kir7.1 potassium channel (unknown origin)


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


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 10


(Homo sapiens)
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/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-/m0/s1
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n/an/a>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Kir4.1 potassium channel (unknown origin)


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


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 10


(Homo sapiens)
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>1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Kir4.1 channel (unknown origin)


Bioorg Med Chem Lett 23: 5829-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.104
BindingDB Entry DOI: 10.7270/Q28K7BHG
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/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-/m0/s1
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n/an/a 1.70E+4n/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)


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50204281
PNG
(CHEMBL3933749)
Show SMILES Cc1c(ccc(F)c1C#N)[C@@H]1CN2CCN(C[C@H]2CO1)C(=O)Cc1ccc(cn1)-n1cnnn1
Show InChI InChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22-/m0/s1
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n/an/a 2.03E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG by electrophysiology method


Bioorg Med Chem Lett 26: 5695-5702 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.064
BindingDB Entry DOI: 10.7270/Q2F191PS
More data for this
Ligand-Target Pair
Sodium channel protein type 7 subunit alpha


(Homo sapiens)
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/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-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Nav2.1 channel (unknown origin)


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


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Voltage-gated sodium channel subunit alpha Nav1.2 (Nav1.2)


(Homo sapiens (Human))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/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-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Nav1.2 channel (unknown origin)


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


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50204281
PNG
(CHEMBL3933749)
Show SMILES Cc1c(ccc(F)c1C#N)[C@@H]1CN2CCN(C[C@H]2CO1)C(=O)Cc1ccc(cn1)-n1cnnn1
Show InChI InChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Nav1.5 (unknown origin)


Bioorg Med Chem Lett 26: 5695-5702 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.064
BindingDB Entry DOI: 10.7270/Q2F191PS
More data for this
Ligand-Target Pair
Voltage-gated calcium channel


(HUMAN)
BDBM50204281
PNG
(CHEMBL3933749)
Show SMILES Cc1c(ccc(F)c1C#N)[C@@H]1CN2CCN(C[C@H]2CO1)C(=O)Cc1ccc(cn1)-n1cnnn1
Show InChI InChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22-/m0/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Cav1.2 (unknown origin)


Bioorg Med Chem Lett 26: 5695-5702 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.064
BindingDB Entry DOI: 10.7270/Q2F191PS
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/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-/m0/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG expressed in HEK293 cells by electrophysiology assay


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


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Inward rectifier potassium channel 4


(Homo sapiens)
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/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-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Kir2.3 potassium channel (unknown origin)


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


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Inward rectifier potassium channel 2


(Homo sapiens)
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>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Kir2.1 channel (unknown origin)


Bioorg Med Chem Lett 23: 5829-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.104
BindingDB Entry DOI: 10.7270/Q28K7BHG
More data for this
Ligand-Target Pair
Inward rectifier potassium channel 4


(Homo sapiens)
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>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Kir2.3 channel (unknown origin)


Bioorg Med Chem Lett 23: 5829-32 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.104
BindingDB Entry DOI: 10.7270/Q28K7BHG
More data for this
Ligand-Target Pair
Inward rectifier potassium channel 2


(Homo sapiens)
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/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-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Kir2.1 potassium channel (unknown origin)


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


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50204281
PNG
(CHEMBL3933749)
Show SMILES Cc1c(ccc(F)c1C#N)[C@@H]1CN2CCN(C[C@H]2CO1)C(=O)Cc1ccc(cn1)-n1cnnn1
Show InChI InChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


Bioorg Med Chem Lett 26: 5695-5702 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.064
BindingDB Entry DOI: 10.7270/Q2F191PS
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50204281
PNG
(CHEMBL3933749)
Show SMILES Cc1c(ccc(F)c1C#N)[C@@H]1CN2CCN(C[C@H]2CO1)C(=O)Cc1ccc(cn1)-n1cnnn1
Show InChI InChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


Bioorg Med Chem Lett 26: 5695-5702 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.064
BindingDB Entry DOI: 10.7270/Q2F191PS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50204281
PNG
(CHEMBL3933749)
Show SMILES Cc1c(ccc(F)c1C#N)[C@@H]1CN2CCN(C[C@H]2CO1)C(=O)Cc1ccc(cn1)-n1cnnn1
Show InChI InChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


Bioorg Med Chem Lett 26: 5695-5702 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.064
BindingDB Entry DOI: 10.7270/Q2F191PS
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/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-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 (unknown origin)


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


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/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-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 (unknown origin)


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


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/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-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 (unknown origin)


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


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
Cytochrome P450 2C8


(Homo sapiens (Human))
BDBM155928
PNG
(US9018211, 52)
Show SMILES COc1cc(ncc1C#N)[C@@H](O)CN1CCN(C[C@H](O)c2ccc3C(=O)OCc3c2C)CC1
Show InChI InChI=1S/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-/m0/s1
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n/an/a>5.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of CYP2C8 (unknown origin)


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


Article DOI: 10.1021/ml500440u
BindingDB Entry DOI: 10.7270/Q27H1MCQ
More data for this
Ligand-Target Pair
ATP-sensitive inward rectifier potassium channel 10


(Homo sapiens)
BDBM50204281
PNG
(CHEMBL3933749)
Show SMILES Cc1c(ccc(F)c1C#N)[C@@H]1CN2CCN(C[C@H]2CO1)C(=O)Cc1ccc(cn1)-n1cnnn1
Show InChI InChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Kir4.1 (unknown origin)


Bioorg Med Chem Lett 26: 5695-5702 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.064
BindingDB Entry DOI: 10.7270/Q2F191PS
More data for this
Ligand-Target Pair
Inward rectifier potassium channel 2


(Homo sapiens)
BDBM50204281
PNG
(CHEMBL3933749)
Show SMILES Cc1c(ccc(F)c1C#N)[C@@H]1CN2CCN(C[C@H]2CO1)C(=O)Cc1ccc(cn1)-n1cnnn1
Show InChI InChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Kir2.1 (unknown origin)


Bioorg Med Chem Lett 26: 5695-5702 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.064
BindingDB Entry DOI: 10.7270/Q2F191PS
More data for this
Ligand-Target Pair
Inward rectifier potassium channel 13


(Homo sapiens)
BDBM50204281
PNG
(CHEMBL3933749)
Show SMILES Cc1c(ccc(F)c1C#N)[C@@H]1CN2CCN(C[C@H]2CO1)C(=O)Cc1ccc(cn1)-n1cnnn1
Show InChI InChI=1S/C23H23FN8O2/c1-15-19(4-5-21(24)20(15)9-25)22-12-30-6-7-31(11-18(30)13-34-22)23(33)8-16-2-3-17(10-26-16)32-14-27-28-29-32/h2-5,10,14,18,22H,6-8,11-13H2,1H3/t18-,22-/m0/s1
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UniChem

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n/an/a>1.00E+5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Kir7.1 (unknown origin)


Bioorg Med Chem Lett 26: 5695-5702 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.064
BindingDB Entry DOI: 10.7270/Q2F191PS
More data for this
Ligand-Target Pair