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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 459.5
BDBM50252149
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Wt: 503.6
BDBM50353788
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 18 hits in this display   
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)
BDBM50353788
PNG
(CHEMBL1829433)
Show SMILES CC(C)C(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50353788
PNG
(CHEMBL1829433)
Show SMILES CC(C)C(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
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n/an/a 429n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant C-terminal His6-tagged KSP ATPase activity after 1 hr by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50353788
PNG
(CHEMBL1829433)
Show SMILES CC(C)C(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C19


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50353788
PNG
(CHEMBL1829433)
Show SMILES CC(C)C(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP3A4


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50353788
PNG
(CHEMBL1829433)
Show SMILES CC(C)C(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2D6


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50353788
PNG
(CHEMBL1829433)
Show SMILES CC(C)C(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP2C9


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50353788
PNG
(CHEMBL1829433)
Show SMILES CC(C)C(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant CYP1A2


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
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
Kinesin-like protein KIF23


(Homo sapiens)
BDBM50353788
PNG
(CHEMBL1829433)
Show SMILES CC(C)C(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
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n/an/a 5.00E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human recombinant GST-MKLP1 after 20 mins by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
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
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 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-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-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-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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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 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
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-1 heavy chain


(Homo sapiens)
BDBM50353788
PNG
(CHEMBL1829433)
Show SMILES CC(C)C(N(CCCN)C(=O)c1ccc(C)cc1)c1nc2snc(C)c2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C28H33N5O2S/c1-18(2)24(32(16-8-15-29)27(34)22-13-11-19(3)12-14-22)25-30-26-23(20(4)31-36-26)28(35)33(25)17-21-9-6-5-7-10-21/h5-7,9-14,18,24H,8,15-17,29H2,1-4H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of human GST-conventional kinesin ATPase activity after 20 mins by malachite green assay


J Med Chem 54: 6734-50 (2011)


Article DOI: 10.1021/jm200629m
BindingDB Entry DOI: 10.7270/Q2ZC838Z
More data for this
Ligand-Target Pair