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PubMed code 16439122

Compile data set for download or QSAR
Found 16 hits of Enzyme Inhibition Constant Data   
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
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50181139
PNG
((S)-2-amino-2-cyclopropyl-1-((S)-4-(2,5-difluoroph...)
Show SMILES N[C@@H](C1CC1)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10|
Show InChI InChI=1S/C21H20F2N2O2/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(26)8-13)25(11-14)21(27)20(24)12-4-5-12/h1-3,6-10,12,19-20,26H,4-5,11,24H2/t19-,20-/m0/s1
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PubMed
n/an/a 0.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50181138
PNG
((S)-2-amino-1-((S)-4-(2,5-difluorophenyl)-2-(3-hyd...)
Show SMILES CC(C)[C@H](N)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:9|
Show InChI InChI=1S/C21H22F2N2O2/c1-12(2)20(24)21(27)25-11-14(17-10-15(22)6-7-18(17)23)9-19(25)13-4-3-5-16(26)8-13/h3-10,12,19-20,26H,11,24H2,1-2H3/t19-,20-/m0/s1
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PubMed
n/an/a 1.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50181137
PNG
((S)-1-((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphen...)
Show SMILES CC(C)(C)[C@H](O)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10|
Show InChI InChI=1S/C22H23F2NO3/c1-22(2,3)20(27)21(28)25-12-14(17-11-15(23)7-8-18(17)24)10-19(25)13-5-4-6-16(26)9-13/h4-11,19-20,26-27H,12H2,1-3H3/t19-,20+/m0/s1
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PubMed
n/an/a 1.30n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50181141
PNG
((S)-2-cyclopropyl-1-((S)-4-(2,5-difluorophenyl)-2-...)
Show SMILES O[C@@H](C1CC1)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10|
Show InChI InChI=1S/C21H19F2NO3/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(25)8-13)24(11-14)21(27)20(26)12-4-5-12/h1-3,6-10,12,19-20,25-26H,4-5,11H2/t19-,20-/m0/s1
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PubMed
n/an/a 2.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50181142
PNG
((S)-4-(2,5-difluorophenyl)-N-(2-hydroxyethyl)-2-(3...)
Show SMILES CN(CCO)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:9|
Show InChI InChI=1S/C20H20F2N2O3/c1-23(7-8-25)20(27)24-12-14(17-11-15(21)5-6-18(17)22)10-19(24)13-3-2-4-16(26)9-13/h2-6,9-11,19,25-26H,7-8,12H2,1H3/t19-/m0/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50181135
PNG
(CHEMBL206249 | rac-4-(2,5-difluorophenyl)-2-(3-hyd...)
Show SMILES CN(C1CCNCC1)C(=O)N1CC(=CC1c1cccc(O)c1)c1cc(F)ccc1F |c:13|
Show InChI InChI=1S/C23H25F2N3O2/c1-27(18-7-9-26-10-8-18)23(30)28-14-16(20-13-17(24)5-6-21(20)25)12-22(28)15-3-2-4-19(29)11-15/h2-6,11-13,18,22,26,29H,7-10,14H2,1H3
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n/an/a 5.5n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50181136
PNG
((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N,N...)
Show SMILES CN(C)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:7|
Show InChI InChI=1S/C19H18F2N2O2/c1-22(2)19(25)23-11-13(16-10-14(20)6-7-17(16)21)9-18(23)12-4-3-5-15(24)8-12/h3-10,18,24H,11H2,1-2H3/t18-/m0/s1
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PubMed
n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50181140
PNG
((S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-...)
Show SMILES CC(C)(C)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:8|
Show InChI InChI=1S/C21H21F2NO2/c1-21(2,3)20(26)24-12-14(17-11-15(22)7-8-18(17)23)10-19(24)13-5-4-6-16(25)9-13/h4-11,19,25H,12H2,1-3H3/t19-/m0/s1
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PubMed
n/an/a 13n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP by ATPase assay


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50181139
PNG
((S)-2-amino-2-cyclopropyl-1-((S)-4-(2,5-difluoroph...)
Show SMILES N[C@@H](C1CC1)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10|
Show InChI InChI=1S/C21H20F2N2O2/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(26)8-13)25(11-14)21(27)20(24)12-4-5-12/h1-3,6-10,12,19-20,26H,4-5,11,24H2/t19-,20-/m0/s1
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PubMed
n/an/a 5.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human hERG receptor expreesed in HEK cells


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50181135
PNG
(CHEMBL206249 | rac-4-(2,5-difluorophenyl)-2-(3-hyd...)
Show SMILES CN(C1CCNCC1)C(=O)N1CC(=CC1c1cccc(O)c1)c1cc(F)ccc1F |c:13|
Show InChI InChI=1S/C23H25F2N3O2/c1-27(18-7-9-26-10-8-18)23(30)28-14-16(20-13-17(24)5-6-21(20)25)12-22(28)15-3-2-4-19(29)11-15/h2-6,11-13,18,22,26,29H,7-10,14H2,1H3
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n/an/a 6.60E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human hERG receptor expreesed in HEK cells


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50181137
PNG
((S)-1-((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphen...)
Show SMILES CC(C)(C)[C@H](O)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10|
Show InChI InChI=1S/C22H23F2NO3/c1-22(2,3)20(27)21(28)25-12-14(17-11-15(23)7-8-18(17)24)10-19(25)13-5-4-6-16(26)9-13/h4-11,19-20,26-27H,12H2,1-3H3/t19-,20+/m0/s1
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PubMed
n/an/a 7.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human hERG receptor expreesed in HEK cells


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50181140
PNG
((S)-1-(4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-...)
Show SMILES CC(C)(C)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:8|
Show InChI InChI=1S/C21H21F2NO2/c1-21(2,3)20(26)24-12-14(17-11-15(22)7-8-18(17)23)10-19(24)13-5-4-6-16(25)9-13/h4-11,19,25H,12H2,1-3H3/t19-/m0/s1
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n/an/a 7.80E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human hERG receptor expreesed in HEK cells


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50181138
PNG
((S)-2-amino-1-((S)-4-(2,5-difluorophenyl)-2-(3-hyd...)
Show SMILES CC(C)[C@H](N)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:9|
Show InChI InChI=1S/C21H22F2N2O2/c1-12(2)20(24)21(27)25-11-14(17-10-15(22)6-7-18(17)23)9-19(25)13-4-3-5-16(26)8-13/h3-10,12,19-20,26H,11,24H2,1-2H3/t19-,20-/m0/s1
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n/an/a 8.50E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human hERG receptor expreesed in HEK cells


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50181142
PNG
((S)-4-(2,5-difluorophenyl)-N-(2-hydroxyethyl)-2-(3...)
Show SMILES CN(CCO)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:9|
Show InChI InChI=1S/C20H20F2N2O3/c1-23(7-8-25)20(27)24-12-14(17-11-15(21)5-6-18(17)22)10-19(24)13-3-2-4-16(26)9-13/h2-6,9-11,19,25-26H,7-8,12H2,1H3/t19-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human hERG receptor expreesed in HEK cells


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50181141
PNG
((S)-2-cyclopropyl-1-((S)-4-(2,5-difluorophenyl)-2-...)
Show SMILES O[C@@H](C1CC1)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:10|
Show InChI InChI=1S/C21H19F2NO3/c22-15-6-7-18(23)17(10-15)14-9-19(13-2-1-3-16(25)8-13)24(11-14)21(27)20(26)12-4-5-12/h1-3,6-10,12,19-20,25-26H,4-5,11H2/t19-,20-/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against human hERG receptor expreesed in HEK cells


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50181136
PNG
((S)-4-(2,5-difluorophenyl)-2-(3-hydroxyphenyl)-N,N...)
Show SMILES CN(C)C(=O)N1CC(=C[C@H]1c1cccc(O)c1)c1cc(F)ccc1F |c:7|
Show InChI InChI=1S/C19H18F2N2O2/c1-22(2)19(25)23-11-13(16-10-14(20)6-7-17(16)21)9-18(23)12-4-3-5-15(24)8-12/h3-10,18,24H,11H2,1-2H3/t18-/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
Inhibitory activity against human hERG receptor expreesed in HEK cells


Bioorg Med Chem Lett 16: 1780-3 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.094
BindingDB Entry DOI: 10.7270/Q2PZ58D2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%