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Compile Data Set for Download or QSAR

Found 587 hits with Last Name = 'dempster' and Initial = 'm'   
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))
BDBM50328879
PNG
(CHEMBL1234898 | N-benzyl-3-(2-cyano-6-propylpyrimi...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(CCN(C)C)Cc1ccccc1
Show InChI InChI=1S/C27H28F3N5O/c1-4-8-23-16-24(33-25(17-31)32-23)20-13-21(15-22(14-20)27(28,29)30)26(36)35(12-11-34(2)3)18-19-9-6-5-7-10-19/h5-7,9-10,13-16H,4,8,11-12,18H2,1-3H3
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120n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50313476
PNG
(4-(3-(piperidin-1-yl)propyl)-6-(3-(trifluoromethyl...)
Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCN2CCCCC2)nc(n1)C#N
Show InChI InChI=1S/C20H21F3N4/c21-20(22,23)16-7-4-6-15(12-16)18-13-17(25-19(14-24)26-18)8-5-11-27-9-2-1-3-10-27/h4,6-7,12-13H,1-3,5,8-11H2
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160n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328887
PNG
(4-(3-morpholinopropyl)-6-(3-(trifluoromethyl)pheny...)
Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCN2CCOCC2)nc(n1)C#N
Show InChI InChI=1S/C19H19F3N4O/c20-19(21,22)15-4-1-3-14(11-15)17-12-16(24-18(13-23)25-17)5-2-6-26-7-9-27-10-8-26/h1,3-4,11-12H,2,5-10H2
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320n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50313477
PNG
(4-(3-(pentan-3-ylamino)propyl)-6-(3-(trifluorometh...)
Show SMILES CCC(CC)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H23F3N4/c1-3-16(4-2)25-10-6-9-17-12-18(27-19(13-24)26-17)14-7-5-8-15(11-14)20(21,22)23/h5,7-8,11-12,16,25H,3-4,6,9-10H2,1-2H3
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320n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328880
PNG
(CHEMBL1271174 | N-benzyl-3-(2-cyano-6-propylpyrimi...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(C)Cc1ccccc1
Show InChI InChI=1S/C24H21F3N4O/c1-3-7-20-13-21(30-22(14-28)29-20)17-10-18(12-19(11-17)24(25,26)27)23(32)31(2)15-16-8-5-4-6-9-16/h4-6,8-13H,3,7,15H2,1-2H3
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370n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328890
PNG
(4-(3-(pyridin-2-ylamino)propyl)-6-(3-(trifluoromet...)
Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCNc2ccccn2)nc(n1)C#N
Show InChI InChI=1S/C20H16F3N5/c21-20(22,23)15-6-3-5-14(11-15)17-12-16(27-19(13-24)28-17)7-4-10-26-18-8-1-2-9-25-18/h1-3,5-6,8-9,11-12H,4,7,10H2,(H,25,26)
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400n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328885
PNG
(4-(3-(2,2,2-trifluoroethylamino)propyl)-6-(3-(trif...)
Show SMILES FC(F)(F)CNCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H14F6N4/c18-16(19,20)10-25-6-2-5-13-8-14(27-15(9-24)26-13)11-3-1-4-12(7-11)17(21,22)23/h1,3-4,7-8,25H,2,5-6,10H2
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500n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328888
PNG
(4-(3-(2-methoxyethylamino)propyl)-6-(3-(trifluorom...)
Show SMILES COCCNCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C18H19F3N4O/c1-26-9-8-23-7-3-6-15-11-16(25-17(12-22)24-15)13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10-11,23H,3,6-9H2,1H3
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560n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328884
PNG
(4-(3-(methylamino)propyl)-6-(3-(trifluoromethyl)ph...)
Show SMILES CNCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C16H15F3N4/c1-21-7-3-6-13-9-14(23-15(10-20)22-13)11-4-2-5-12(8-11)16(17,18)19/h2,4-5,8-9,21H,3,6-7H2,1H3
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630n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50313479
PNG
(4-cycloheptyl-6-(3-(piperidin-1-yl)propyl)pyrimidi...)
Show SMILES N#Cc1nc(CCCN2CCCCC2)cc(n1)C1CCCCCC1
Show InChI InChI=1S/C20H30N4/c21-16-20-22-18(11-8-14-24-12-6-3-7-13-24)15-19(23-20)17-9-4-1-2-5-10-17/h15,17H,1-14H2
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700n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328878
PNG
(3-(2-cyano-6-propylpyrimidin-4-yl)-N-(2-(dimethyla...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(C)CCN(C)C
Show InChI InChI=1S/C21H24F3N5O/c1-5-6-17-12-18(27-19(13-25)26-17)14-9-15(11-16(10-14)21(22,23)24)20(30)29(4)8-7-28(2)3/h9-12H,5-8H2,1-4H3
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710n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328886
PNG
(4-(3-(4-methylpiperazin-1-yl)propyl)-6-(3-(trifluo...)
Show SMILES CN1CCN(CCCc2cc(nc(n2)C#N)-c2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C20H22F3N5/c1-27-8-10-28(11-9-27)7-3-6-17-13-18(26-19(14-24)25-17)15-4-2-5-16(12-15)20(21,22)23/h2,4-5,12-13H,3,6-11H2,1H3
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1.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328889
PNG
(4-(3-(4-hydroxypiperidin-1-yl)propyl)-6-(3-(triflu...)
Show SMILES OC1CCN(CCCc2cc(nc(n2)C#N)-c2cccc(c2)C(F)(F)F)CC1
Show InChI InChI=1S/C20H21F3N4O/c21-20(22,23)15-4-1-3-14(11-15)18-12-16(25-19(13-24)26-18)5-2-8-27-9-6-17(28)7-10-27/h1,3-4,11-12,17,28H,2,5-10H2
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1.12E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418185
PNG
(CHEMBL1761695)
Show SMILES O[C@H]1CCC[C@H](C1)NC(=O)c1noc(c1CNCC1CCC1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C23H28F3N3O3/c24-23(25,26)16-9-7-15(8-10-16)21-19(13-27-12-14-3-1-4-14)20(29-32-21)22(31)28-17-5-2-6-18(30)11-17/h7-10,14,17-18,27,30H,1-6,11-13H2,(H,28,31)/t17-,18+/s2
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1.26E+3n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 2559-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.112
BindingDB Entry DOI: 10.7270/Q2BR8TDN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328895
PNG
(1-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES NC(=O)C1(CC1)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C19H18F3N5O/c20-19(21,22)13-4-1-3-12(9-13)15-10-14(26-16(11-23)27-15)5-2-8-25-18(6-7-18)17(24)28/h1,3-4,9-10,25H,2,5-8H2,(H2,24,28)
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1.58E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328896
PNG
(1-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES NC(=O)C1(CCC1)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H20F3N5O/c21-20(22,23)14-5-1-4-13(10-14)16-11-15(27-17(12-24)28-16)6-2-9-26-19(18(25)29)7-3-8-19/h1,4-5,10-11,26H,2-3,6-9H2,(H2,25,29)
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2.51E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328894
PNG
(2-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES CC(C)(NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H20F3N5O/c1-18(2,17(24)28)25-8-4-7-14-10-15(27-16(11-23)26-14)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-10,25H,4,7-8H2,1-2H3,(H2,24,28)
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3.00E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human ERG channel expressed in HEK293 cells by patch clamp assay


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328883
PNG
(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimidin-...)
Show SMILES CCC(CC)NC(=O)CCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C20H21F3N4O/c1-3-15(4-2)26-19(28)9-8-16-11-17(27-18(12-24)25-16)13-6-5-7-14(10-13)20(21,22)23/h5-7,10-11,15H,3-4,8-9H2,1-2H3,(H,26,28)
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3.16E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328894
PNG
(2-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES CC(C)(NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F)C(N)=O
Show InChI InChI=1S/C19H20F3N5O/c1-18(2,17(24)28)25-8-4-7-14-10-15(27-16(11-23)26-14)12-5-3-6-13(9-12)19(20,21)22/h3,5-6,9-10,25H,4,7-8H2,1-2H3,(H2,24,28)
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3.16E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328893
PNG
(2-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES NC(=O)CNCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H16F3N5O/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(24-16(9-21)25-14)5-2-6-23-10-15(22)26/h1,3-4,7-8,23H,2,5-6,10H2,(H2,22,26)
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3.98E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418184
PNG
(CHEMBL1761694)
Show SMILES O[C@H]1CCC[C@H](C1)NC(=O)c1noc(c1CNCC1CC1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C22H26F3N3O3/c23-22(24,25)15-8-6-14(7-9-15)20-18(12-26-11-13-4-5-13)19(28-31-20)21(30)27-16-2-1-3-17(29)10-16/h6-9,13,16-17,26,29H,1-5,10-12H2,(H,27,30)/t16-,17+/s2
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5.01E+3n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 2559-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.112
BindingDB Entry DOI: 10.7270/Q2BR8TDN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418183
PNG
(CHEMBL1761688)
Show SMILES CC(C)NCc1c(noc1-c1ccc(cc1)C(F)(F)F)C(=O)N[C@@H]1CCC[C@H](O)C1
Show InChI InChI=1/C21H26F3N3O3/c1-12(2)25-11-17-18(20(29)26-15-4-3-5-16(28)10-15)27-30-19(17)13-6-8-14(9-7-13)21(22,23)24/h6-9,12,15-16,25,28H,3-5,10-11H2,1-2H3,(H,26,29)/t15-,16+/s2
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6.31E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of labeled-dofetilide from human ERG


Bioorg Med Chem Lett 21: 4652-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50418183
PNG
(CHEMBL1761688)
Show SMILES CC(C)NCc1c(noc1-c1ccc(cc1)C(F)(F)F)C(=O)N[C@@H]1CCC[C@H](O)C1
Show InChI InChI=1/C21H26F3N3O3/c1-12(2)25-11-17-18(20(29)26-15-4-3-5-16(28)10-15)27-30-19(17)13-6-8-14(9-7-13)21(22,23)24/h6-9,12,15-16,25,28H,3-5,10-11H2,1-2H3,(H,26,29)/t15-,16+/s2
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6.31E+3n/an/an/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Inhibition of human ERG


Bioorg Med Chem Lett 21: 2559-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.112
BindingDB Entry DOI: 10.7270/Q2BR8TDN
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328891
PNG
(2-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES OC(=O)CNCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C17H15F3N4O2/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(23-15(9-21)24-14)5-2-6-22-10-16(25)26/h1,3-4,7-8,22H,2,5-6,10H2,(H,25,26)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328897
PNG
(4-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimid...)
Show SMILES NC(=O)C1(CCOCC1)NCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C21H22F3N5O2/c22-21(23,24)15-4-1-3-14(11-15)17-12-16(28-18(13-25)29-17)5-2-8-27-20(19(26)30)6-9-31-10-7-20/h1,3-4,11-12,27H,2,5-10H2,(H2,26,30)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328882
PNG
(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyrimidin-...)
Show SMILES OC(=O)CCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H10F3N3O2/c16-15(17,18)10-3-1-2-9(6-10)12-7-11(4-5-14(22)23)20-13(8-19)21-12/h1-3,6-7H,4-5H2,(H,22,23)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328892
PNG
(4-(3-((1H-tetrazol-5-yl)methylamino)propyl)-6-(3-(...)
Show SMILES FC(F)(F)c1cccc(c1)-c1cc(CCCNCc2nnn[nH]2)nc(n1)C#N
Show InChI InChI=1S/C17H15F3N8/c18-17(19,20)12-4-1-3-11(7-12)14-8-13(23-15(9-21)24-14)5-2-6-22-10-16-25-27-28-26-16/h1,3-4,7-8,22H,2,5-6,10H2,(H,25,26,27,28)
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328898
PNG
((S)-4-(3-(2-cyano-6-(3-(trifluoromethyl)phenyl)pyr...)
Show SMILES NC(=O)[C@@H]1COCCN1CCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1/C20H20F3N5O2/c21-20(22,23)14-4-1-3-13(9-14)16-10-15(26-18(11-24)27-16)5-2-6-28-7-8-30-12-17(28)19(25)29/h1,3-4,9-10,17H,2,5-8,12H2,(H2,25,29)/t17-/s2
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328877
PNG
(3-(2-cyano-6-propylpyrimidin-4-yl)-N,N-dimethyl-5-...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(C)C
Show InChI InChI=1S/C18H17F3N4O/c1-4-5-14-9-15(24-16(10-22)23-14)11-6-12(17(26)25(2)3)8-13(7-11)18(19,20)21/h6-9H,4-5H2,1-3H3
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>1.00E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50328881
PNG
(4-(3-hydroxypropyl)-6-(3-(trifluoromethyl)phenyl)p...)
Show SMILES OCCCc1cc(nc(n1)C#N)-c1cccc(c1)C(F)(F)F
Show InChI InChI=1S/C15H12F3N3O/c16-15(17,18)11-4-1-3-10(7-11)13-8-12(5-2-6-22)20-14(9-19)21-13/h1,3-4,7-8,22H,2,5-6H2
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3.10E+4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H] dofetilide from human ERG channel expressed in HEK293 cells


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50418189
PNG
(CHEMBL1761696)
Show SMILES C[C@H](NCc1c(noc1-c1ccc(cc1)C(F)(F)F)C(=O)N[C@@H]1CCC[C@H](O)C1)C(F)(F)F
Show InChI InChI=1/C21H23F6N3O3/c1-11(20(22,23)24)28-10-16-17(19(32)29-14-3-2-4-15(31)9-14)30-33-18(16)12-5-7-13(8-6-12)21(25,26)27/h5-8,11,14-15,28,31H,2-4,9-10H2,1H3,(H,29,32)/t11-,14+,15-/s2
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n/an/a 0.158n/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay


Bioorg Med Chem Lett 21: 2559-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.112
BindingDB Entry DOI: 10.7270/Q2BR8TDN
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50336144
PNG
((1R,3S)-4-chloro-N-(3-hydroxycyclohexyl)-5-(4-(tri...)
Show SMILES O[C@H]1CCC[C@H](C1)NC(=O)c1noc(c1Cl)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C17H16ClF3N2O3/c18-13-14(16(25)22-11-2-1-3-12(24)8-11)23-26-15(13)9-4-6-10(7-5-9)17(19,20)21/h4-7,11-12,24H,1-3,8H2,(H,22,25)/t11-,12+/s2
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n/an/a 0.501n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay


Bioorg Med Chem Lett 21: 4652-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50418959
PNG
(CHEMBL1807875)
Show SMILES O[C@H]1CCC[C@H](C1)NC(=O)c1noc(c1Cl)-c1ccc(c(F)c1)C(F)(F)F
Show InChI InChI=1/C17H15ClF4N2O3/c18-13-14(16(26)23-9-2-1-3-10(25)7-9)24-27-15(13)8-4-5-11(12(19)6-8)17(20,21)22/h4-6,9-10,25H,1-3,7H2,(H,23,26)/t9-,10+/s2
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n/an/a 0.631n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay


Bioorg Med Chem Lett 21: 4652-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50418961
PNG
(CHEMBL1807877)
Show SMILES O[C@H]1CCC[C@H](C1)NC(=O)c1noc(c1Cl)-c1ccc(Cl)c(F)c1
Show InChI InChI=1/C16H15Cl2FN2O3/c17-11-5-4-8(6-12(11)19)15-13(18)14(21-24-15)16(23)20-9-2-1-3-10(22)7-9/h4-6,9-10,22H,1-3,7H2,(H,20,23)/t9-,10+/s2
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n/an/a 0.631n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay


Bioorg Med Chem Lett 21: 4652-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50328879
PNG
(CHEMBL1234898 | N-benzyl-3-(2-cyano-6-propylpyrimi...)
Show SMILES CCCc1cc(nc(n1)C#N)-c1cc(cc(c1)C(F)(F)F)C(=O)N(CCN(C)C)Cc1ccccc1
Show InChI InChI=1S/C27H28F3N5O/c1-4-8-23-16-24(33-25(17-31)32-23)20-13-21(15-22(14-20)27(28,29)30)26(36)35(12-11-34(2)3)18-19-9-6-5-7-10-19/h5-7,9-10,13-16H,4,8,11-12,18H2,1-3H3
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n/an/a<1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K using Z-Phe-Arg-MCA substrate by fluorimetric assay


Bioorg Med Chem Lett 20: 6237-41 (2010)


Article DOI: 10.1016/j.bmcl.2010.08.101
BindingDB Entry DOI: 10.7270/Q2RR1ZFT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin S


(Homo sapiens (Human))
BDBM50331556
PNG
(2-chloro-N-(4-(1-methyl-1H-pyrazol-3-ylamino)-3,4-...)
Show SMILES CC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1/C22H19ClF3N5O4/c1-12(19(32)21(34)29-16-8-10-31(2)30-16)28-20(33)14-6-7-15(17(18(14)23)22(24,25)26)35-11-13-5-3-4-9-27-13/h3-10,12H,11H2,1-2H3,(H,28,33)(H,29,30,34)
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n/an/a 1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin K


(Homo sapiens (Human))
BDBM50313480
PNG
(4-(cyclohexylamino)-6-(piperazin-1-yl)-1,3,5-triaz...)
Show SMILES N#Cc1nc(NC2CCCCC2)nc(n1)N1CCNCC1
Show InChI InChI=1S/C14H21N7/c15-10-12-18-13(17-11-4-2-1-3-5-11)20-14(19-12)21-8-6-16-7-9-21/h11,16H,1-9H2,(H,17,18,19,20)
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n/an/a 1n/an/an/an/an/an/a



Schering-Plough Corporation

Curated by ChEMBL


Assay Description
Inhibition of human recombinant cathepsin K by fluorescence assay


Bioorg Med Chem Lett 20: 1524-7 (2010)


Article DOI: 10.1016/j.bmcl.2010.01.100
BindingDB Entry DOI: 10.7270/Q24X57ZH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50418188
PNG
(CHEMBL1761693)
Show SMILES CC(C)CNCc1c(noc1-c1ccc(cc1)C(F)(F)F)C(=O)N[C@@H]1CCC[C@H](O)C1
Show InChI InChI=1/C22H28F3N3O3/c1-13(2)11-26-12-18-19(21(30)27-16-4-3-5-17(29)10-16)28-31-20(18)14-6-8-15(9-7-14)22(23,24)25/h6-9,13,16-17,26,29H,3-5,10-12H2,1-2H3,(H,27,30)/t16-,17+/s2
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n/an/a 1n/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay


Bioorg Med Chem Lett 21: 2559-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.112
BindingDB Entry DOI: 10.7270/Q2BR8TDN
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50331557
PNG
(2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1/C23H21ClF3N5O4/c1-3-15(20(33)22(35)30-17-9-11-32(2)31-17)29-21(34)14-7-8-16(18(19(14)24)23(25,26)27)36-12-13-6-4-5-10-28-13/h4-11,15H,3,12H2,1-2H3,(H,29,34)(H,30,31,35)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50331558
PNG
(CHEMBL1289536 | N-(1-amino-1,2-dioxopentan-3-yl)-2...)
Show SMILES CCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(N)=O
Show InChI InChI=1/C19H17ClF3N3O4/c1-2-12(16(27)17(24)28)26-18(29)11-6-7-13(14(15(11)20)19(21,22)23)30-9-10-5-3-4-8-25-10/h3-8,12H,2,9H2,1H3,(H2,24,28)(H,26,29)
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n/an/a 1.10n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50418185
PNG
(CHEMBL1761695)
Show SMILES O[C@H]1CCC[C@H](C1)NC(=O)c1noc(c1CNCC1CCC1)-c1ccc(cc1)C(F)(F)F
Show InChI InChI=1/C23H28F3N3O3/c24-23(25,26)16-9-7-15(8-10-16)21-19(13-27-12-14-3-1-4-14)20(29-32-21)22(31)28-17-5-2-6-18(30)11-17/h7-10,14,17-18,27,30H,1-6,11-13H2,(H,28,31)/t17-,18+/s2
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n/an/a 1.26n/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay


Bioorg Med Chem Lett 21: 2559-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.112
BindingDB Entry DOI: 10.7270/Q2BR8TDN
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50322919
PNG
(4-(4-(3-(4-methylpiperazin-1-yl)propoxy)-3-(triflu...)
Show SMILES CN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2ccnc(n2)C#N)CC1
Show InChI InChI=1S/C20H22F3N5O/c1-27-8-10-28(11-9-27)7-2-12-29-18-4-3-15(13-16(18)20(21,22)23)17-5-6-25-19(14-24)26-17/h3-6,13H,2,7-12H2,1H3
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n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4507-10 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.043
BindingDB Entry DOI: 10.7270/Q2SJ1KTF
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50336041
PNG
(1-methyl-6-(4-(2-(1-(oxazol-2-ylmethyl)piperidin-4...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCCC2CCN(Cc3ncco3)CC2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C26H25F3N6O2/c1-34-16-32-25-21(14-30)33-20(13-22(25)34)18-2-3-23(19(12-18)26(27,28)29)36-10-6-17-4-8-35(9-5-17)15-24-31-7-11-37-24/h2-3,7,11-13,16-17H,4-6,8-10,15H2,1H3
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n/an/a 1.60n/an/an/an/an/an/a



Merck Research laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S


Bioorg Med Chem Lett 21: 932-5 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.065
BindingDB Entry DOI: 10.7270/Q2BG2P85
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50331575
PNG
(2-chloro-N-(1-(1-methyl-1H-pyrazol-3-ylamino)-1,2-...)
Show SMILES CCCCC(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1/C25H25ClF3N5O4/c1-3-4-8-17(22(35)24(37)32-19-11-13-34(2)33-19)31-23(36)16-9-10-18(20(21(16)26)25(27,28)29)38-14-15-7-5-6-12-30-15/h5-7,9-13,17H,3-4,8,14H2,1-2H3,(H,31,36)(H,32,33,37)
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n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50418981
PNG
(CHEMBL1807878)
Show SMILES Cc1c(noc1-c1ccc(c(F)c1)C(F)(F)F)C(=O)N[C@@H]1CCC[C@H](O)C1
Show InChI InChI=1/C18H18F4N2O3/c1-9-15(17(26)23-11-3-2-4-12(25)8-11)24-27-16(9)10-5-6-13(14(19)7-10)18(20,21)22/h5-7,11-12,25H,2-4,8H2,1H3,(H,23,26)/t11-,12+/s2
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n/an/a 2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of calcium flux by FLIPR assay


Bioorg Med Chem Lett 21: 4652-7 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.051
BindingDB Entry DOI: 10.7270/Q2M32X1M
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50331555
PNG
(CHEMBL1289305 | N-(1-(1H-pyrazol-3-ylamino)-1,2-di...)
Show SMILES CCC(NC(=O)c1cccc(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn[nH]1
Show InChI InChI=1/C16H14ClF3N4O3/c1-2-10(13(25)15(27)23-11-6-7-21-24-11)22-14(26)8-4-3-5-9(12(8)17)16(18,19)20/h3-7,10H,2H2,1H3,(H,22,26)(H2,21,23,24,27)
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n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Homo sapiens (Human))
BDBM50331574
PNG
(2-chloro-N-(4-methyl-1-(1-methyl-1H-pyrazol-3-ylam...)
Show SMILES CC(C)C(NC(=O)c1ccc(OCc2ccccn2)c(c1Cl)C(F)(F)F)C(=O)C(=O)Nc1ccn(C)n1
Show InChI InChI=1/C24H23ClF3N5O4/c1-13(2)20(21(34)23(36)30-17-9-11-33(3)32-17)31-22(35)15-7-8-16(18(19(15)25)24(26,27)28)37-12-14-6-4-5-10-29-14/h4-11,13,20H,12H2,1-3H3,(H,31,35)(H,30,32,36)
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n/an/a 2.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of human cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 6890-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.10.012
BindingDB Entry DOI: 10.7270/Q20G3KD0
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50323257
PNG
(1-methyl-6-(4-(pyridin-2-ylmethoxy)-3-(trifluorome...)
Show SMILES Cn1cnc2c(nc(cc12)-c1ccc(OCc2ccccn2)c(c1)C(F)(F)F)C#N
Show InChI InChI=1S/C21H14F3N5O/c1-29-12-27-20-17(10-25)28-16(9-18(20)29)13-5-6-19(15(8-13)21(22,23)24)30-11-14-4-2-3-7-26-14/h2-9,12H,11H2,1H3
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n/an/a 2.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
Transient receptor potential cation channel subfamily V member 1


(Homo sapiens (Human))
BDBM50418193
PNG
(CHEMBL1761700)
Show SMILES CC(C)[C@H](CO)NCc1c(noc1-c1ccc(cc1)C(F)(F)F)C(=O)N[C@@H]1CCC[C@H](O)C1
Show InChI InChI=1/C23H30F3N3O4/c1-13(2)19(12-30)27-11-18-20(22(32)28-16-4-3-5-17(31)10-16)29-33-21(18)14-6-8-15(9-7-14)23(24,25)26/h6-9,13,16-17,19,27,30-31H,3-5,10-12H2,1-2H3,(H,28,32)/t16-,17+,19+/s2
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n/an/a 2.51n/an/an/an/an/an/a



MSD

Curated by ChEMBL


Assay Description
Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced intracellular Ca2+ influx by FLIPR assay


Bioorg Med Chem Lett 21: 2559-63 (2011)


Article DOI: 10.1016/j.bmcl.2011.01.112
BindingDB Entry DOI: 10.7270/Q2BR8TDN
More data for this
Ligand-Target Pair
Cathepsin S


(Mus musculus (Mouse))
BDBM50323244
PNG
(6-(4-(3-(4-ethylpiperazin-1-yl)propoxy)-3-(trifluo...)
Show SMILES CCN1CCN(CCCOc2ccc(cc2C(F)(F)F)-c2cc3n(C)cnc3c(n2)C#N)CC1
Show InChI InChI=1S/C24H27F3N6O/c1-3-32-8-10-33(11-9-32)7-4-12-34-22-6-5-17(13-18(22)24(25,26)27)19-14-21-23(20(15-28)30-19)29-16-31(21)2/h5-6,13-14,16H,3-4,7-12H2,1-2H3
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n/an/a 2.60n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of mouse cathepsin S by fluorescence assay


Bioorg Med Chem Lett 20: 4350-4 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.072
BindingDB Entry DOI: 10.7270/Q2028RR9
More data for this
Ligand-Target Pair
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