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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 292.3
BDBM50216502
Purchase
Wt: 517.0
BDBM50382559
Purchase
Wt: 489.6
BDBM50037968
Wt: 531.6
BDBM50037887
Wt: 517.6
BDBM50037888
Wt: 525.6
BDBM50037900
Wt: 519.5
BDBM50037910
Wt: 503.6
BDBM50037953
Purchase
Wt: 467.4
BDBM50037954
Wt: 467.4
BDBM50037955
Wt: 535.5
BDBM50037957
Wt: 475.5
BDBM50037958
Wt: 475.5
BDBM50037959
Wt: 527.5
BDBM50037892
Wt: 527.5
BDBM50037894
Displayed 1 to 15 (of 37 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 34 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)
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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2.30n/an/an/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of MT-stimulated human N-terminal His6-tagged Eg5 (1 to 368 amino acid residues) motor domain ATPase activity expressed in Escherichia col...


J Med Chem 56: 1878-93 (2013)


Article DOI: 10.1021/jm3014597
BindingDB Entry DOI: 10.7270/Q20866NN
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens)
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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2.5n/an/an/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of N-terminal hexa-histidine tagged human cloned Eg5 (1 to 368 amino acids) expressed in Escherichia coli BL21 (DE3) assessed as reduction...


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens)
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Nanjing University

Curated by ChEMBL


Assay Description
Inhibition of C-terminal His-tagged microtubule-stimulated KSP motor domain (1 to 369) ATPase activity (unknown origin) preincubated for 30 mins foll...


Eur J Med Chem 70: 427-33 (2013)


Article DOI: 10.1016/j.ejmech.2013.09.042
BindingDB Entry DOI: 10.7270/Q289179H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens)
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a 47n/an/an/an/an/an/a



University of Shizuoka

Curated by ChEMBL


Assay Description
Binding affinity against delta opioid receptor in mouse hot plate test


ACS Med Chem Lett 6: 1004-9 (2015)


Article DOI: 10.1021/acsmedchemlett.5b00221
BindingDB Entry DOI: 10.7270/Q2WM1G76
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50037957
PNG
(CHEMBL3358280)
Show SMILES C\C=C\c1cc(ccc1C)C(=O)N[C@H](Cc1ccc(cc1)-c1cccc(c1)C(F)(F)F)C(=O)N[C@@H]1CCNC1
Show InChI InChI=1S/C31H32F3N3O2/c1-3-5-23-17-25(11-8-20(23)2)29(38)37-28(30(39)36-27-14-15-35-19-27)16-21-9-12-22(13-10-21)24-6-4-7-26(18-24)31(32,33)34/h3-13,17-18,27-28,35H,14-16,19H2,1-2H3,(H,36,39)(H,37,38)/b5-3+/t27-,28-/m1/s1
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n/an/a 190n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50037892
PNG
(CHEMBL3358262)
Show SMILES CN(C)CCNC(=O)C(Cc1ccc(cc1)-c1cccc(c1)C(F)(F)F)NC(=O)c1cc(C)oc1C1CC1
Show InChI InChI=1S/C29H32F3N3O3/c1-18-15-24(26(38-18)21-11-12-21)27(36)34-25(28(37)33-13-14-35(2)3)16-19-7-9-20(10-8-19)22-5-4-6-23(17-22)29(30,31)32/h4-10,15,17,21,25H,11-14,16H2,1-3H3,(H,33,37)(H,34,36)
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n/an/a 320n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50037959
PNG
(CHEMBL3358278)
Show SMILES CCCc1cc(sc1C)C(=O)N[C@H](Cc1ccc(cc1)-c1cccc(c1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C25H24F3NO3S/c1-3-5-18-14-22(33-15(18)2)23(30)29-21(24(31)32)12-16-8-10-17(11-9-16)19-6-4-7-20(13-19)25(26,27)28/h4,6-11,13-14,21H,3,5,12H2,1-2H3,(H,29,30)(H,31,32)/t21-/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50037894
PNG
(CHEMBL3358260)
Show SMILES CCOc1cccc(c1)C(=O)NC(Cc1ccc(cc1)-c1cccc(c1)C(F)(F)F)C(=O)NCCN(C)C
Show InChI InChI=1S/C29H32F3N3O3/c1-4-38-25-10-6-8-23(19-25)27(36)34-26(28(37)33-15-16-35(2)3)17-20-11-13-21(14-12-20)22-7-5-9-24(18-22)29(30,31)32/h5-14,18-19,26H,4,15-17H2,1-3H3,(H,33,37)(H,34,36)
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n/an/a 3.20E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a 4.10E+3n/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50037955
PNG
(CHEMBL3358282)
Show SMILES C\C=C\c1cc(ccc1C)C(=O)N[C@H](Cc1ccc(cc1)-c1cccc(c1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C27H24F3NO3/c1-3-5-20-15-22(11-8-17(20)2)25(32)31-24(26(33)34)14-18-9-12-19(13-10-18)21-6-4-7-23(16-21)27(28,29)30/h3-13,15-16,24H,14H2,1-2H3,(H,31,32)(H,33,34)/b5-3+/t24-/m1/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Voltage-gated potassium channel


(Homo sapiens (human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a 4.81E+3n/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of human ERG


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50216502
PNG
(4-(3-hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tet...)
Show SMILES CCOC(=O)C1C(NC(=S)N=C1C)c1cccc(O)c1
Show InChI InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,11-12,17H,3H2,1-2H3,(H,16,20)
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n/an/a 5.47E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins


Bioorg Med Chem 18: 8035-43 (2010)


Article DOI: 10.1016/j.bmc.2010.09.020
BindingDB Entry DOI: 10.7270/Q2BZ668Q
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50037888
PNG
(CHEMBL3358266)
Show SMILES CCc1cccc(c1)-c1ccc(CC(NC(=O)c2ccc(OC)c(COC)c2)C(=O)NCCN(C)C)cc1
Show InChI InChI=1S/C31H39N3O4/c1-6-22-8-7-9-25(18-22)24-12-10-23(11-13-24)19-28(31(36)32-16-17-34(2)3)33-30(35)26-14-15-29(38-5)27(20-26)21-37-4/h7-15,18,20,28H,6,16-17,19,21H2,1-5H3,(H,32,36)(H,33,35)
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n/an/a 6.00E+3n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50216502
PNG
(4-(3-hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tet...)
Show SMILES CCOC(=O)C1C(NC(=S)N=C1C)c1cccc(O)c1
Show InChI InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,11-12,17H,3H2,1-2H3,(H,16,20)
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n/an/a 6.10E+3n/an/an/an/an/an/a



CNRS-Université Louis Pasteur

Curated by ChEMBL


Assay Description
Inhibition of Eg5 ATPase activity expressed in Escherichia coli after 12 hrs


Bioorg Med Chem 15: 6474-88 (2007)


Article DOI: 10.1016/j.bmc.2007.06.016
BindingDB Entry DOI: 10.7270/Q2X63MPM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50216502
PNG
(4-(3-hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tet...)
Show SMILES CCOC(=O)C1C(NC(=S)N=C1C)c1cccc(O)c1
Show InChI InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,11-12,17H,3H2,1-2H3,(H,16,20)
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n/an/a 6.10E+3n/an/an/an/an/an/a



CNRS-Université Louis Pasteur

Curated by ChEMBL


Assay Description
Inhibition of Eg5 ATPase activity expressed in HeLa cells after 12 hrs


Bioorg Med Chem 15: 6474-88 (2007)


Article DOI: 10.1016/j.bmc.2007.06.016
BindingDB Entry DOI: 10.7270/Q2X63MPM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50216502
PNG
(4-(3-hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tet...)
Show SMILES CCOC(=O)C1C(NC(=S)N=C1C)c1cccc(O)c1
Show InChI InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,11-12,17H,3H2,1-2H3,(H,16,20)
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n/an/a 7.45E+3n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human ATPase activity KSP expressed in Escherichia coli after 30 mins by spectrophotometric analysis


Bioorg Med Chem 19: 5612-27 (2011)


Article DOI: 10.1016/j.bmc.2011.07.029
BindingDB Entry DOI: 10.7270/Q2B858HD
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50037954
PNG
(CHEMBL3358283)
Show SMILES C\C=C\c1cc(ccc1C)C(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(c1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C27H24F3NO3/c1-3-5-20-15-22(11-8-17(20)2)25(32)31-24(26(33)34)14-18-9-12-19(13-10-18)21-6-4-7-23(16-21)27(28,29)30/h3-13,15-16,24H,14H2,1-2H3,(H,31,32)(H,33,34)/b5-3+/t24-/m0/s1
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n/an/a 1.02E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50216502
PNG
(4-(3-hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tet...)
Show SMILES CCOC(=O)C1C(NC(=S)N=C1C)c1cccc(O)c1
Show InChI InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,11-12,17H,3H2,1-2H3,(H,16,20)
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n/an/a 1.23E+4n/an/an/an/an/an/a



CNRS-Université Louis Pasteur

Curated by ChEMBL


Assay Description
Inhibition of microtubule-stimulated Eg5 ATPase activity expressed in Escherichia coli after 12 hrs


Bioorg Med Chem 15: 6474-88 (2007)


Article DOI: 10.1016/j.bmc.2007.06.016
BindingDB Entry DOI: 10.7270/Q2X63MPM
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50216502
PNG
(4-(3-hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tet...)
Show SMILES CCOC(=O)C1C(NC(=S)N=C1C)c1cccc(O)c1
Show InChI InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,11-12,17H,3H2,1-2H3,(H,16,20)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Indian Institute of Chemical Technology

Curated by ChEMBL


Assay Description
Inhibition of HsEg5


Eur J Med Chem 46: 3274-81 (2011)


Article DOI: 10.1016/j.ejmech.2011.04.048
BindingDB Entry DOI: 10.7270/Q2T1541D
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein 1


(Homo sapiens)
BDBM50216502
PNG
(4-(3-hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tet...)
Show SMILES CCOC(=O)C1C(NC(=S)N=C1C)c1cccc(O)c1
Show InChI InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,11-12,17H,3H2,1-2H3,(H,16,20)
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n/an/a 1.40E+4n/an/an/an/an/an/a



CSIR-Central Drug Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Eg5 (unknown origin)


Eur J Med Chem 60: 120-7 (2013)


Article DOI: 10.1016/j.ejmech.2012.11.044
BindingDB Entry DOI: 10.7270/Q24M95VR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50037910
PNG
(CHEMBL3358251)
Show SMILES OC(=O)[C@@H](Cc1ccc(cc1)-c1cccc(c1)C(F)(F)F)NC(=O)c1ccccc1OCc1ccccc1
Show InChI InChI=1S/C30H24F3NO4/c31-30(32,33)24-10-6-9-23(18-24)22-15-13-20(14-16-22)17-26(29(36)37)34-28(35)25-11-4-5-12-27(25)38-19-21-7-2-1-3-8-21/h1-16,18,26H,17,19H2,(H,34,35)(H,36,37)/t26-/m1/s1
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n/an/a 1.45E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50037958
PNG
(CHEMBL3358279)
Show SMILES CCCc1cc(sc1C)C(=O)N[C@@H](Cc1ccc(cc1)-c1cccc(c1)C(F)(F)F)C(O)=O
Show InChI InChI=1S/C25H24F3NO3S/c1-3-5-18-14-22(33-15(18)2)23(30)29-21(24(31)32)12-16-8-10-17(11-9-16)19-6-4-7-20(13-19)25(26,27)28/h4,6-11,13-14,21H,3,5,12H2,1-2H3,(H,29,30)(H,31,32)/t21-/m0/s1
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n/an/a 1.80E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Cytochrome P450 2C19


(Homo sapiens (human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a 2.43E+4n/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C19


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a>2.50E+4n/an/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


J Med Chem 55: 1511-25 (2012)


Article DOI: 10.1021/jm201195m
BindingDB Entry DOI: 10.7270/Q2CZ386T
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50216502
PNG
(4-(3-hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tet...)
Show SMILES CCOC(=O)C1C(NC(=S)N=C1C)c1cccc(O)c1
Show InChI InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,11-12,17H,3H2,1-2H3,(H,16,20)
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n/an/a 3.00E+4n/an/an/an/an/an/a



Cairo University

Curated by ChEMBL


Assay Description
Inhibition of Eg5 (unknown origin)


Eur J Med Chem 62: 614-31 (2013)


Article DOI: 10.1016/j.ejmech.2013.01.031
BindingDB Entry DOI: 10.7270/Q2KH0PP9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50037887
PNG
(CHEMBL3358267)
Show SMILES COCc1cc(ccc1OC)C(=O)NC(Cc1ccc(cc1)-c1cccc(c1)C(C)C)C(=O)NCCN(C)C
Show InChI InChI=1S/C32H41N3O4/c1-22(2)25-8-7-9-26(19-25)24-12-10-23(11-13-24)18-29(32(37)33-16-17-35(3)4)34-31(36)27-14-15-30(39-6)28(20-27)21-38-5/h7-15,19-20,22,29H,16-18,21H2,1-6H3,(H,33,37)(H,34,36)
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n/an/a 4.10E+4n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Aurora kinase A


(Homo sapiens (human))
BDBM50216502
PNG
(4-(3-hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tet...)
Show SMILES CCOC(=O)C1C(NC(=S)N=C1C)c1cccc(O)c1
Show InChI InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,11-12,17H,3H2,1-2H3,(H,16,20)
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n/an/a>5.00E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of human purified recombinant aurora-A kinase


Bioorg Med Chem 18: 8035-43 (2010)


Article DOI: 10.1016/j.bmc.2010.09.020
BindingDB Entry DOI: 10.7270/Q2BZ668Q
More data for this
Ligand-Target Pair
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50037953
PNG
(CHEMBL3358249)
Show SMILES CC(C)[C@@H](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/t24-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50216502
PNG
(4-(3-hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4-tet...)
Show SMILES CCOC(=O)C1C(NC(=S)N=C1C)c1cccc(O)c1
Show InChI InChI=1S/C14H16N2O3S/c1-3-19-13(18)11-8(2)15-14(20)16-12(11)9-5-4-6-10(17)7-9/h4-7,11-12,17H,3H2,1-2H3,(H,16,20)
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n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50037900
PNG
(CHEMBL3358254)
Show SMILES CN(C)CCNC(=O)C(Cc1ccc(cc1)-c1nccn1C)NC(=O)c1ccccc1OCc1ccccc1
Show InChI InChI=1S/C31H35N5O3/c1-35(2)19-17-33-31(38)27(21-23-13-15-25(16-14-23)29-32-18-20-36(29)3)34-30(37)26-11-7-8-12-28(26)39-22-24-9-5-4-6-10-24/h4-16,18,20,27H,17,19,21-22H2,1-3H3,(H,33,38)(H,34,37)
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n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50037968
PNG
(CHEMBL3358269)
Show SMILES COCc1cc(ccc1OC)C(=O)NC(Cc1ccc(cc1)-c1ccccc1)C(=O)NCCN(C)C
Show InChI InChI=1S/C29H35N3O4/c1-32(2)17-16-30-29(34)26(18-21-10-12-23(13-11-21)22-8-6-5-7-9-22)31-28(33)24-14-15-27(36-4)25(19-24)20-35-3/h5-15,19,26H,16-18,20H2,1-4H3,(H,30,34)(H,31,33)
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n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair
Kinesin-like protein KIFC1


(Homo sapiens)
BDBM50382559
PNG
(ISPINESIB)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1nc2cc(Cl)ccc2c(=O)n1Cc1ccccc1
Show InChI InChI=1S/C30H33ClN4O2/c1-20(2)27(34(17-7-16-32)29(36)23-12-10-21(3)11-13-23)28-33-26-18-24(31)14-15-25(26)30(37)35(28)19-22-8-5-4-6-9-22/h4-6,8-15,18,20,27H,7,16-17,19,32H2,1-3H3/t27-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



AstraZeneca

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged KIFC1 (Q305-K673 aa) (unknown origin) expressed in Escherichia coli BL21 (DE3) by malachite green as...


J Med Chem 57: 9958-70 (2014)


Article DOI: 10.1021/jm501179r
BindingDB Entry DOI: 10.7270/Q2QF8VG8
More data for this
Ligand-Target Pair