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Compile Data Set for Download or QSAR

Found 16 hits Enz. Inhib. hit(s) with all data for entry = 50026469   
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
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50251950
PNG
((S)-4-(2,5-difluorophenyl)-N-methyl-N-(1-methylpip...)
Show SMILES CN(C1CCN(C)CC1)C(=O)N1CC(=C[C@H]1c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C24H27F2N3O/c1-27-12-10-20(11-13-27)28(2)24(30)29-16-18(21-15-19(25)8-9-22(21)26)14-23(29)17-6-4-3-5-7-17/h3-9,14-15,20,23H,10-13,16H2,1-2H3/t23-/m0/s1
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PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50252100
PNG
((2S)-4-(2,5-difluorophenyl)-N-(1-(2-fluoroethyl)pi...)
Show SMILES CN(C1CCN(CCF)CC1)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C26H30F3N3O2/c1-30(22-9-12-31(13-10-22)14-11-27)25(34)32-17-19(23-15-21(28)7-8-24(23)29)16-26(32,18-33)20-5-3-2-4-6-20/h2-8,15-16,22,33H,9-14,17-18H2,1H3/t26-/m1/s1
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n/an/a 1.38E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50252044
PNG
((2S)-4-(2,5-Difluorophenyl)-2-(hydroxymethyl)-N-me...)
Show SMILES CN(C1CCN(C)CC1)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C25H29F2N3O2/c1-28-12-10-21(11-13-28)29(2)24(32)30-16-18(22-14-20(26)8-9-23(22)27)15-25(30,17-31)19-6-4-3-5-7-19/h3-9,14-15,21,31H,10-13,16-17H2,1-2H3/t25-/m1/s1
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n/an/a 1.46E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50252101
PNG
((2S)-N-(1-cyclopropylpiperidin-4-yl)-4-(2,5-difluo...)
Show SMILES CN(C1CCN(CC1)C1CC1)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C27H31F2N3O2/c1-30(22-11-13-31(14-12-22)23-8-9-23)26(34)32-17-19(24-15-21(28)7-10-25(24)29)16-27(32,18-33)20-5-3-2-4-6-20/h2-7,10,15-16,22-23,33H,8-9,11-14,17-18H2,1H3/t27-/m1/s1
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n/an/a 1.52E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50220328
PNG
((S)-2-((R)-3-amino-4,4-difluorobutyl)-4-(2,5-diflu...)
Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CC[C@@H](N)C(F)F)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C23H25F4N3O/c1-29(2)22(31)30-14-15(18-12-17(24)8-9-19(18)25)13-23(30,11-10-20(28)21(26)27)16-6-4-3-5-7-16/h3-9,12-13,20-21H,10-11,14,28H2,1-2H3/t20-,23+/m1/s1
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n/an/a 1.59E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50252045
PNG
((S)-4-(2,5-difluorophenyl)-2-(hydroxymethyl)-N-met...)
Show SMILES CN(C1CCNCC1)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C24H27F2N3O2/c1-28(20-9-11-27-12-10-20)23(31)29-15-17(21-13-19(25)7-8-22(21)26)14-24(29,16-30)18-5-3-2-4-6-18/h2-8,13-14,20,27,30H,9-12,15-16H2,1H3/t24-/m1/s1
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n/an/a 1.92E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50252149
PNG
((2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-...)
Show SMILES CN([C@H]1CCN(C)C[C@H]1F)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/s1
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n/an/a 2.05E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50252150
PNG
((S)-4-(2,5-difluorophenyl)-N-((3S,4S)-3-fluoro-1-m...)
Show SMILES CN([C@H]1CCN(C)C[C@@H]1F)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23-,25+/m0/s1
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n/an/a 3.69E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


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


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Centromere-associated protein E


(Homo sapiens)
BDBM50252149
PNG
((2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-...)
Show SMILES CN([C@H]1CCN(C)C[C@H]1F)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/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 cloned human CENP-E


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Kinesin-like protein KIF23


(Homo sapiens)
BDBM50252149
PNG
((2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-...)
Show SMILES CN([C@H]1CCN(C)C[C@H]1F)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/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 cloned human MKLP1


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Kinesin-like protein KIF3A


(Homo sapiens)
BDBM50252149
PNG
((2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-...)
Show SMILES CN([C@H]1CCN(C)C[C@H]1F)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/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 cloned human Kif3A


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Kinesin-like protein KIF1B


(Homo sapiens)
BDBM50252149
PNG
((2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-...)
Show SMILES CN([C@H]1CCN(C)C[C@H]1F)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/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 cloned human Kif1B


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Kinesin-1 heavy chain


(Homo sapiens)
BDBM50252149
PNG
((2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-...)
Show SMILES CN([C@H]1CCN(C)C[C@H]1F)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/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 cloned human uKHC


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Kinesin heavy chain isoform 5A


(Homo sapiens)
BDBM50252149
PNG
((2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-...)
Show SMILES CN([C@H]1CCN(C)C[C@H]1F)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/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 cloned human nKHC


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Kinesin-like protein KIF14


(Homo sapiens)
BDBM50252149
PNG
((2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-...)
Show SMILES CN([C@H]1CCN(C)C[C@H]1F)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/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 cloned human Kif14


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair
Kinesin-like protein KIF2C


(Homo sapiens)
BDBM50252149
PNG
((2S)-4-(2,5-difluorophenyl)-N-[(3R,4S)-3-fluoro-1-...)
Show SMILES CN([C@H]1CCN(C)C[C@H]1F)C(=O)N1CC(=C[C@@]1(CO)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C25H28F3N3O2/c1-29-11-10-23(22(28)15-29)30(2)24(33)31-14-17(20-12-19(26)8-9-21(20)27)13-25(31,16-32)18-6-4-3-5-7-18/h3-9,12-13,22-23,32H,10-11,14-16H2,1-2H3/t22-,23+,25-/m1/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 cloned human MCAK


J Med Chem 51: 4239-52 (2008)


Article DOI: 10.1021/jm800386y
BindingDB Entry DOI: 10.7270/Q26D5SSB
More data for this
Ligand-Target Pair