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PubMed code 17395460

Compile data set for download or QSAR
Found 13 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 1


(Homo sapiens)
BDBM24089
PNG
((5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-...)
Show SMILES CN(C)C(=O)N1N=C(C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H24F2N4O/c1-26(2)20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(25-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,6,11-12,14,24H2,1-2H3/t21-/m0/s1
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PubMed
n/an/a 1.90n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50209228
PNG
((S)-2-(3-aminopropyl)-4-(2,5-difluorophenyl)-N,N-d...)
Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C22H25F2N3O/c1-26(2)21(28)27-15-16(19-13-18(23)9-10-20(19)24)14-22(27,11-6-12-25)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12,15,25H2,1-2H3/t22-/m0/s1
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n/an/a 2.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50209230
PNG
((S)-2-((S)-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-/m0/s1
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n/an/a 5.20n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50209227
PNG
((S)-4-(2,5-difluorophenyl)-2-(3-(ethylamino)propyl...)
Show SMILES CCNCCC[C@]1(C=C(CN1C(=O)N(C)C)c1cc(F)ccc1F)c1ccccc1
Show InChI InChI=1S/C24H29F2N3O/c1-4-27-14-8-13-24(19-9-6-5-7-10-19)16-18(17-29(24)23(30)28(2)3)21-15-20(25)11-12-22(21)26/h5-7,9-12,15-16,27H,4,8,13-14,17H2,1-3H3/t24-/m0/s1
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n/an/a 10.2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50209232
PNG
((S)-4-(2,5-difluorophenyl)-2-(3-(2-fluoroethylamin...)
Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CCCNCCF)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C24H28F3N3O/c1-29(2)23(31)30-17-18(21-15-20(26)9-10-22(21)27)16-24(30,11-6-13-28-14-12-25)19-7-4-3-5-8-19/h3-5,7-10,15-16,28H,6,11-14,17H2,1-2H3/t24-/m0/s1
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n/an/a 10.2n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50209229
PNG
((S)-2-(3-(2,2-difluoroethylamino)propyl)-4-(2,5-di...)
Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CCCNCC(F)F)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C24H27F4N3O/c1-30(2)23(32)31-16-17(20-13-19(25)9-10-21(20)26)14-24(31,18-7-4-3-5-8-18)11-6-12-29-15-22(27)28/h3-5,7-10,13-14,22,29H,6,11-12,15-16H2,1-2H3/t24-/m0/s1
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n/an/a 12.1n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50209228
PNG
((S)-2-(3-aminopropyl)-4-(2,5-difluorophenyl)-N,N-d...)
Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C22H25F2N3O/c1-26(2)21(28)27-15-16(19-13-18(23)9-10-20(19)24)14-22(27,11-6-12-25)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12,15,25H2,1-2H3/t22-/m0/s1
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n/an/a 23n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP in KBV1 cells overexpressing Pgp


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50209230
PNG
((S)-2-((S)-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-/m0/s1
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n/an/a 24n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP in KB31 cells


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50209231
PNG
((S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenyl-2...)
Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CCCNCC(F)(F)F)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C24H26F5N3O/c1-31(2)22(33)32-15-17(20-13-19(25)9-10-21(20)26)14-23(32,18-7-4-3-5-8-18)11-6-12-30-16-24(27,28)29/h3-5,7-10,13-14,30H,6,11-12,15-16H2,1-2H3/t23-/m0/s1
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n/an/a 110n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50209230
PNG
((S)-2-((S)-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-/m0/s1
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n/an/a 123n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of KSP in KBV1 cells overexpressing Pgp


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50209228
PNG
((S)-2-(3-aminopropyl)-4-(2,5-difluorophenyl)-N,N-d...)
Show SMILES CN(C)C(=O)N1CC(=C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C22H25F2N3O/c1-26(2)21(28)27-15-16(19-13-18(23)9-10-20(19)24)14-22(27,11-6-12-25)17-7-4-3-5-8-17/h3-5,7-10,13-14H,6,11-12,15,25H2,1-2H3/t22-/m0/s1
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n/an/a 7.10E+3n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in CHO cells by cell voltage clamp assay


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50209230
PNG
((S)-2-((S)-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-/m0/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
Inhibition of hERG expressed in CHO cells by cell voltage clamp assay


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM24089
PNG
((5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N,N-...)
Show SMILES CN(C)C(=O)N1N=C(C[C@@]1(CCCN)c1ccccc1)c1cc(F)ccc1F
Show InChI InChI=1S/C21H24F2N4O/c1-26(2)20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(25-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,6,11-12,14,24H2,1-2H3/t21-/m0/s1
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n/an/a 1.93E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of hERG expressed in CHO cells by cell voltage clamp assay


Bioorg Med Chem Lett 17: 2697-702 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.006
BindingDB Entry DOI: 10.7270/Q26Q1WXZ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%