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Compile Data Set for Download or QSAR

Found 3240 hits with Last Name = 'fradera' and Initial = 'x'   
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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))
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
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250920
PNG
(CHEMBL4078799)
Show SMILES Cn1cc(cn1)-c1ccc(Nc2nn(cc2C(N)=O)[C@H]2COCC[C@@H]2C#N)cc1
Show InChI InChI=1/C20H21N7O2/c1-26-10-15(9-23-26)13-2-4-16(5-3-13)24-20-17(19(22)28)11-27(25-20)18-12-29-7-6-14(18)8-21/h2-5,9-11,14,18H,6-7,12H2,1H3,(H2,22,28)(H,24,25)/t14-,18+/s2
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n/an/a 0.0200n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250934
PNG
(CHEMBL4066906)
Show SMILES C[C@@H]1NS(=O)(=O)c2ccc(Nc3nn(cc3C(N)=O)[C@H]3COCC[C@@H]3C#N)cc12
Show InChI InChI=1/C18H20N6O4S/c1-10-13-6-12(2-3-16(13)29(26,27)23-10)21-18-14(17(20)25)8-24(22-18)15-9-28-5-4-11(15)7-19/h2-3,6,8,10-11,15,23H,4-5,9H2,1H3,(H2,20,25)(H,21,22)/t10-,11+,15-/s2
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n/an/a 0.0400n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM237874
PNG
(US9394282, 9-9)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)[C@H](O)C(F)(F)F)[C@H]1COCC[C@@H]1C#N
Show InChI InChI=1/C18H18F3N5O3/c19-18(20,21)15(27)10-1-3-12(4-2-10)24-17-13(16(23)28)8-26(25-17)14-9-29-6-5-11(14)7-22/h1-4,8,11,14-15,27H,5-6,9H2,(H2,23,28)(H,24,25)/t11-,14+,15+/s2
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n/an/a 0.0500n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250922
PNG
(CHEMBL4096821)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)-n1ccnn1)[C@H]1COCC[C@@H]1C#N
Show InChI InChI=1/C18H18N8O2/c19-9-12-5-8-28-11-16(12)26-10-15(17(20)27)18(23-26)22-13-1-3-14(4-2-13)25-7-6-21-24-25/h1-4,6-7,10,12,16H,5,8,11H2,(H2,20,27)(H,22,23)/t12-,16+/s2
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n/an/a 0.0600n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250923
PNG
(CHEMBL4072848)
Show SMILES COc1cc(Nc2nn(cc2C(N)=O)[C@H]2COCC[C@@H]2C#N)ccc1C#N
Show InChI InChI=1/C18H18N6O3/c1-26-16-6-13(3-2-12(16)8-20)22-18-14(17(21)25)9-24(23-18)15-10-27-5-4-11(15)7-19/h2-3,6,9,11,15H,4-5,10H2,1H3,(H2,21,25)(H,22,23)/t11-,15+/s2
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n/an/a 0.0700n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250927
PNG
(CHEMBL4071005)
Show SMILES COc1cc(Nc2nn(cc2C(N)=O)[C@H]2COCC[C@@H]2C#N)ccc1Cl
Show InChI InChI=1/C17H18ClN5O3/c1-25-15-6-11(2-3-13(15)18)21-17-12(16(20)24)8-23(22-17)14-9-26-5-4-10(14)7-19/h2-3,6,8,10,14H,4-5,9H2,1H3,(H2,20,24)(H,21,22)/t10-,14+/s2
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250919
PNG
(CHEMBL4102140)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(OC(F)F)cc1)[C@H]1COCC[C@@H]1C#N
Show InChI InChI=1/C17H17F2N5O3/c18-17(19)27-12-3-1-11(2-4-12)22-16-13(15(21)25)8-24(23-16)14-9-26-6-5-10(14)7-20/h1-4,8,10,14,17H,5-6,9H2,(H2,21,25)(H,22,23)/t10-,14+/s2
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n/an/a 0.100n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM237869
PNG
(US9394282, 9-4)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(Cl)cc1)[C@H]1COCC[C@@H]1C#N
Show InChI InChI=1/C16H16ClN5O2/c17-11-1-3-12(4-2-11)20-16-13(15(19)23)8-22(21-16)14-9-24-6-5-10(14)7-18/h1-4,8,10,14H,5-6,9H2,(H2,19,23)(H,20,21)/t10-,14+/s2
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n/an/a 0.130n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM237900
PNG
(US9394282, 9-35)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)C#N)[C@H]1COCC[C@@H]1C#N
Show InChI InChI=1/C17H16N6O2/c18-7-11-1-3-13(4-2-11)21-17-14(16(20)24)9-23(22-17)15-10-25-6-5-12(15)8-19/h1-4,9,12,15H,5-6,10H2,(H2,20,24)(H,21,22)/t12-,15+/s2
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n/an/a 0.150n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
p53-binding protein Mdm2


(Homo sapiens (Human))
BDBM227653
PNG
(3-{6-(5-chloropyridin-3- yl)-8-[1-(2,6- difluoroph...)
Show SMILES C[C@H]1CC[C@H](Cn2c(nc3nc(nc(-c4cncc(Cl)c4)c23)-c2noc(=O)[nH]2)C(C)(F)c2c(F)cccc2F)CC1
Show InChI InChI=1/C28H25ClF3N7O2/c1-14-6-8-15(9-7-14)13-39-22-21(16-10-17(29)12-33-11-16)34-24(25-37-27(40)41-38-25)35-23(22)36-26(39)28(2,32)20-18(30)4-3-5-19(20)31/h3-5,10-12,14-15H,6-9,13H2,1-2H3,(H,37,38,40)/t14-,15-,28?
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US Patent
n/an/a 0.156n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...


US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250931
PNG
(CHEMBL4079092)
Show SMILES Cc1ncnc2ccc(Nc3nn(cc3C(N)=O)[C@H]3COCC[C@@H]3C#N)cc12
Show InChI InChI=1/C19H19N7O2/c1-11-14-6-13(2-3-16(14)23-10-22-11)24-19-15(18(21)27)8-26(25-19)17-9-28-5-4-12(17)7-20/h2-3,6,8,10,12,17H,4-5,9H2,1H3,(H2,21,27)(H,24,25)/t12-,17+/s2
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n/an/a 0.160n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
p53-binding protein Mdm2


(Homo sapiens (Human))
BDBM227651
PNG
(6-(5-chloropyridin-3-yl)- 8-[1-fluoro-1-(2- fluoro...)
Show SMILES C[C@H]1CC[C@H](Cn2c(nc3nc(nc(-c4cncc(Cl)c4)c23)C(O)=O)C(C)(F)c2ccccc2F)CC1
Show InChI InChI=1/C27H26ClF2N5O2/c1-15-7-9-16(10-8-15)14-35-22-21(17-11-18(28)13-31-12-17)32-24(25(36)37)33-23(22)34-26(35)27(2,30)19-5-3-4-6-20(19)29/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,36,37)/t15-,16-,27?
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n/an/a 0.176n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...


US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250928
PNG
(CHEMBL4092626)
Show SMILES CN(C)c1cc(Nc2nn(cc2C(N)=O)[C@H]2COCC[C@@H]2C#N)cc(F)n1
Show InChI InChI=1/C17H20FN7O2/c1-24(2)15-6-11(5-14(18)22-15)21-17-12(16(20)26)8-25(23-17)13-9-27-4-3-10(13)7-19/h5-6,8,10,13H,3-4,9H2,1-2H3,(H2,20,26)(H,21,22,23)/t10-,13+/s2
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n/an/a 0.180n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250938
PNG
(CHEMBL4088262)
Show SMILES COc1ccnc2c(F)cc(Nc3nn(cc3C(N)=O)[C@H]3COCC[C@@H]3C#N)cc12
Show InChI InChI=1/C20H19FN6O3/c1-29-17-2-4-24-18-13(17)6-12(7-15(18)21)25-20-14(19(23)28)9-27(26-20)16-10-30-5-3-11(16)8-22/h2,4,6-7,9,11,16H,3,5,10H2,1H3,(H2,23,28)(H,25,26)/t11-,16+/s2
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n/an/a 0.190n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
Non-receptor tyrosine-protein kinase TYK2


(Homo sapiens (Human))
BDBM50250920
PNG
(CHEMBL4078799)
Show SMILES Cn1cc(cn1)-c1ccc(Nc2nn(cc2C(N)=O)[C@H]2COCC[C@@H]2C#N)cc1
Show InChI InChI=1/C20H21N7O2/c1-26-10-15(9-23-26)13-2-4-16(5-3-13)24-20-17(19(22)28)11-27(25-20)18-12-29-7-6-14(18)8-21/h2-5,9-11,14,18H,6-7,12H2,1H3,(H2,22,28)(H,24,25)/t14-,18+/s2
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n/an/a 0.200n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of N-terminal GST-tagged recombinant human TYK2 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 ...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
p53-binding protein Mdm2


(Homo sapiens (Human))
BDBM223046
PNG
(6-{[(1r)-1- cyclobutylethyl]amino}- 7-[(trans-4- m...)
Show SMILES C[C@@H](Nc1nc(nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C(O)=O)C1CCC1
Show InChI InChI=1/C30H40N6O3/c1-19-11-13-21(14-12-19)17-36-25-26(31-20(2)22-9-6-10-22)32-28(29(37)38)33-27(25)34-30(36)35-15-16-39-18-24(35)23-7-4-3-5-8-23/h3-5,7-8,19-22,24H,6,9-18H2,1-2H3,(H,37,38)(H,31,32,33)/t19-,20-,21-,24+/s2
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US Patent
n/an/a 0.202n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...


US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
p53-binding protein Mdm2


(Homo sapiens (Human))
BDBM224125
PNG
(3-{6-[3-chloro-5- (hydroxymethyl)phen- yl]-7-[(tra...)
Show SMILES C[C@H]1CC[C@H](Cn2c(nc3nc(nc(-c4cc(Cl)cc(CO)c4)c23)-c2noc(=O)[nH]2)N2CCOC[C@H]2c2ccccc2)CC1
Show InChI InChI=1/C32H34ClN7O4/c1-19-7-9-20(10-8-19)16-40-27-26(23-13-21(17-41)14-24(33)15-23)34-29(30-37-32(42)44-38-30)35-28(27)36-31(40)39-11-12-43-18-25(39)22-5-3-2-4-6-22/h2-6,13-15,19-20,25,41H,7-12,16-18H2,1H3,(H,37,38,42)/t19-,20-,25-/s2
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n/an/a 0.205n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...


US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
p53-binding protein Mdm2


(Homo sapiens (Human))
BDBM224261
PNG
(3-{8-[(2r)-4-acetyl- 2-phenylpiperazin-1- yl]-6-{[...)
Show SMILES C[C@@H](Nc1nc(nc2nc(N3CCN(C[C@H]3c3ccccc3)C(C)=O)n(C[C@H]3CC[C@H](C)CC3)c12)-c1noc(=O)[nH]1)C1CCC1
Show InChI InChI=1/C33H43N9O3/c1-20-12-14-23(15-13-20)18-42-27-28(34-21(2)24-10-7-11-24)35-30(31-38-33(44)45-39-31)36-29(27)37-32(42)41-17-16-40(22(3)43)19-26(41)25-8-5-4-6-9-25/h4-6,8-9,20-21,23-24,26H,7,10-19H2,1-3H3,(H,34,35,36)(H,38,39,44)/t20-,21-,23-,26+/s2
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n/an/a 0.215n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...


US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250930
PNG
(CHEMBL4076473)
Show SMILES NC(=O)c1cn(nc1Nc1cc(F)c2nccc(Cl)c2c1)[C@H]1COCC[C@@H]1C#N
Show InChI InChI=1/C19H16ClFN6O2/c20-14-1-3-24-17-12(14)5-11(6-15(17)21)25-19-13(18(23)28)8-27(26-19)16-9-29-4-2-10(16)7-22/h1,3,5-6,8,10,16H,2,4,9H2,(H2,23,28)(H,25,26)/t10-,16+/s2
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n/an/a 0.240n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM237866
PNG
(US9394282, 9-1)
Show SMILES NC(=O)c1cn(nc1Nc1ccnc(F)c1)[C@H]1COCC[C@@H]1C#N
Show InChI InChI=1/C15H15FN6O2/c16-13-5-10(1-3-19-13)20-15-11(14(18)23)7-22(21-15)12-8-24-4-2-9(12)6-17/h1,3,5,7,9,12H,2,4,8H2,(H2,18,23)(H,19,20,21)/t9-,12+/s2
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n/an/a 0.240n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
p53-binding protein Mdm2


(Homo sapiens (Human))
BDBM227665
PNG
(5-{6-(5-chloropyridin-3- yl)-8-[1-(2,6- difluoroph...)
Show SMILES C[C@H]1CC[C@H](Cn2c(nc3nc(nc(-c4cncc(Cl)c4)c23)-c2n[nH]c(=O)o2)C(C)(F)c2c(F)cccc2F)CC1
Show InChI InChI=1/C28H25ClF3N7O2/c1-14-6-8-15(9-7-14)13-39-22-21(16-10-17(29)12-33-11-16)34-24(25-37-38-27(40)41-25)35-23(22)36-26(39)28(2,32)20-18(30)4-3-5-19(20)31/h3-5,10-12,14-15H,6-9,13H2,1-2H3,(H,38,40)/t14-,15-,28?
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n/an/a 0.289n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...


US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM50250918
PNG
(CHEMBL4104623)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(F)cc1)[C@H]1COCC[C@@H]1C#N
Show InChI InChI=1/C16H16FN5O2/c17-11-1-3-12(4-2-11)20-16-13(15(19)23)8-22(21-16)14-9-24-6-5-10(14)7-18/h1-4,8,10,14H,5-6,9H2,(H2,19,23)(H,20,21)/t10-,14+/s2
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK1


(Homo sapiens (Human))
BDBM147735
PNG
(US8962608, 28-47)
Show SMILES NC(=O)c1cn(nc1Nc1ccc(cc1)[C@H](O)C(F)(F)F)[C@H]1CC[C@@H](C[C@@H]1C#N)N1CCC1
Show InChI InChI=1/C22H25F3N6O2/c23-22(24,25)19(32)13-2-4-15(5-3-13)28-21-17(20(27)33)12-31(29-21)18-7-6-16(10-14(18)11-26)30-8-1-9-30/h2-5,12,14,16,18-19,32H,1,6-10H2,(H2,27,33)(H,28,29)/t14-,16+,18+,19+/s2
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n/an/a 0.300n/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrat...


J Med Chem 60: 9676-9690 (2017)

More data for this
Ligand-Target Pair
p53-binding protein Mdm2


(Homo sapiens (Human))
BDBM227683
PNG
(3-{6-(5-chloropyridin-3- yl)-8-[1-fluoro-1-(3- flu...)
Show SMILES C[C@H]1CC[C@H](Cn2c(nc3nc(nc(-c4cncc(Cl)c4)c23)-c2noc(=O)[nH]2)C(C)(F)c2ncccc2F)CC1
Show InChI InChI=1/C27H25ClF2N8O2/c1-14-5-7-15(8-6-14)13-38-20-19(16-10-17(28)12-31-11-16)33-23(24-36-26(39)40-37-24)34-22(20)35-25(38)27(2,30)21-18(29)4-3-9-32-21/h3-4,9-12,14-15H,5-8,13H2,1-2H3,(H,36,37,39)/t14-,15-,27?
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n/an/a 0.315n/an/an/an/an/a25



Merck Sharp & Dohme Corp.

US Patent


Assay Description
An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with re...


US Patent US9540377 (2017)


BindingDB Entry DOI: 10.7270/Q2RF5X1F
More data for this
Ligand-Target Pair
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