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Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50043597   
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))		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 KIF11


(Homo sapiens (Human))		BDBM50443437
PNG
(CHEMBL3087419)
Show SMILES Oc1c\c(cc2oc(cc([O-])c12)-c1ccc(Oc2c(cc(c(Cl)c2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc1)=[O+]/c1c(cc(c(Cl)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C29H10Cl2F6N4O13/c30-22-13(28(32,33)34)7-15(38(44)45)26(24(22)40(48)49)52-11-3-1-10(2-4-11)19-9-18(43)21-17(42)5-12(6-20(21)54-19)53-27-16(39(46)47)8-14(29(35,36)37)23(31)25(27)41(50)51/h1-9H,(H-,42,43)
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n/an/a 23n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443438
PNG
(CHEMBL3087418)
Show SMILES Oc1cc(Oc2c(cc(cc2C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccc(Oc2c(cc(cc2C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O)cc1
Show InChI InChI=1S/C29H12F6N4O13/c30-28(31,32)17-5-13(36(42)43)7-19(38(46)47)26(17)50-15-3-1-12(2-4-15)23-11-22(41)25-21(40)9-16(10-24(25)52-23)51-27-18(29(33,34)35)6-14(37(44)45)8-20(27)39(48)49/h1-11,40H
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n/an/a 27n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443436
PNG
(CHEMBL3087420)
Show SMILES Oc1c(Oc2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)\c(cc2oc(cc([O-])c12)-c1ccccc1)=[O+]\c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C29H12F6N4O13/c30-28(31,32)13-6-15(36(42)43)25(16(7-13)37(44)45)51-22-11-21-23(19(40)10-20(50-21)12-4-2-1-3-5-12)24(41)27(22)52-26-17(38(46)47)8-14(29(33,34)35)9-18(26)39(48)49/h1-11H,(H-,40,41)
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n/an/a 38n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443425
PNG
(CHEMBL3087430)
Show SMILES Oc1cc(Oc2c(cc(c(Cl)c2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc2OC(CC(=O)c12)c1ccc(Oc2c(cc(c(Cl)c2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc1
Show InChI InChI=1S/C29H12Cl2F6N4O13/c30-22-13(28(32,33)34)7-15(38(44)45)26(24(22)40(48)49)52-11-3-1-10(2-4-11)19-9-18(43)21-17(42)5-12(6-20(21)54-19)53-27-16(39(46)47)8-14(29(35,36)37)23(31)25(27)41(50)51/h1-8,19,42H,9H2
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n/an/a 52n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443426
PNG
(CHEMBL3087429)
Show SMILES Oc1cc(Oc2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc2OC(CC(=O)c12)c1ccc(Oc2c(cc(cc2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc1
Show InChI InChI=1S/C29H14F6N4O13/c30-28(31,32)13-5-17(36(42)43)26(18(6-13)37(44)45)50-15-3-1-12(2-4-15)23-11-22(41)25-21(40)9-16(10-24(25)52-23)51-27-19(38(46)47)7-14(29(33,34)35)8-20(27)39(48)49/h1-10,23,40H,11H2
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n/an/a 59n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443427
PNG
(CHEMBL3087428)
Show SMILES Oc1c\c(cc2occ(c([O-])c12)-c1ccc(Oc2c(cc(c(Cl)c2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc1)=[O+]/c1c(cc(c(Cl)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C29H10Cl2F6N4O13/c30-21-14(28(32,33)34)7-16(38(44)45)26(23(21)40(48)49)53-11-3-1-10(2-4-11)13-9-52-19-6-12(5-18(42)20(19)25(13)43)54-27-17(39(46)47)8-15(29(35,36)37)22(31)24(27)41(50)51/h1-9H,(H-,42,43)
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n/an/a 63n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443429
PNG
(CHEMBL3087426)
Show SMILES Oc1c\c(cc2occ(-c3ccc(Oc4c(cc(cc4[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc3)c([O-])c12)=[O+]/c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C29H12F6N4O13/c30-28(31,32)13-5-18(36(42)43)26(19(6-13)37(44)45)51-15-3-1-12(2-4-15)17-11-50-23-10-16(9-22(40)24(23)25(17)41)52-27-20(38(46)47)7-14(29(33,34)35)8-21(27)39(48)49/h1-11H,(H-,40,41)
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n/an/a 67n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443430
PNG
(CHEMBL3087425)
Show SMILES [O-]c1c(coc2c\c(ccc12)=[O+]\c1c(cc(c(Cl)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)-c1ccc(Oc2c(cc(c(Cl)c2[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O)cc1
Show InChI InChI=1S/C29H10Cl2F6N4O12/c30-21-16(28(32,33)34)8-18(38(43)44)26(23(21)40(47)48)52-12-3-1-11(2-4-12)15-10-51-20-7-13(5-6-14(20)25(15)42)53-27-19(39(45)46)9-17(29(35,36)37)22(31)24(27)41(49)50/h1-10H
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n/an/a 76n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443428
PNG
(CHEMBL3087427)
Show SMILES Oc1c\c(cc2occ(-c3ccc(Oc4c(cc(cc4C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O)cc3)c([O-])c12)=[O+]/c1c(cc(cc1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C29H12F6N4O13/c30-28(31,32)18-5-13(36(42)43)7-20(38(46)47)26(18)51-15-3-1-12(2-4-15)17-11-50-23-10-16(9-22(40)24(23)25(17)41)52-27-19(29(33,34)35)6-14(37(44)45)8-21(27)39(48)49/h1-11H,(H-,40,41)
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n/an/a 78n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443435
PNG
(CHEMBL3087421)
Show SMILES Oc1c(O)c2c(cc1Oc1c(cc(cc1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O)oc(cc2=O)-c1ccccc1
Show InChI InChI=1S/C22H11F3N2O9/c23-22(24,25)12-6-11(26(31)32)7-13(27(33)34)21(12)36-17-9-16-18(20(30)19(17)29)14(28)8-15(35-16)10-4-2-1-3-5-10/h1-9,29-30H
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n/an/a 91n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443439
PNG
(CHEMBL3087417)
Show SMILES Oc1ccc(cc1)-c1cc([O-])c2c(O)c\c(cc2o1)=[O+]/c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C22H11F3N2O9/c23-22(24,25)11-5-14(26(31)32)21(15(6-11)27(33)34)35-13-7-16(29)20-17(30)9-18(36-19(20)8-13)10-1-3-12(28)4-2-10/h1-9H,(H2-,28,29,30)
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n/an/a 98n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443441
PNG
(CHEMBL3087415)
Show SMILES Oc1cc(Oc2c(cc(cc2C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O)cc2oc(cc(=O)c12)-c1ccccc1
Show InChI InChI=1S/C22H11F3N2O8/c23-22(24,25)14-6-12(26(30)31)7-15(27(32)33)21(14)34-13-8-16(28)20-17(29)10-18(35-19(20)9-13)11-4-2-1-3-5-11/h1-10,28H
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n/an/a 122n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443440
PNG
(CHEMBL3087416)
Show SMILES Oc1c\c(cc2oc(cc([O-])c12)-c1ccccc1)=[O+]/c1c(cc(c(Cl)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C22H10ClF3N2O8/c23-19-12(22(24,25)26)8-13(27(31)32)21(20(19)28(33)34)35-11-6-14(29)18-15(30)9-16(36-17(18)7-11)10-4-2-1-3-5-10/h1-9H,(H-,29,30)
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n/an/a 123n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443442
PNG
(CHEMBL3087414)
Show SMILES Oc1c\c(cc2oc(cc([O-])c12)-c1ccccc1)=[O+]/c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C22H11F3N2O8/c23-22(24,25)12-6-14(26(30)31)21(15(7-12)27(32)33)34-13-8-16(28)20-17(29)10-18(35-19(20)9-13)11-4-2-1-3-5-11/h1-10H,(H-,28,29)
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n/an/a 134n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443431
PNG
(CHEMBL3087424)
Show SMILES Oc1ccc(cc1)-c1coc2cc(Oc3c(cc(cc3C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O)ccc2c1=O
Show InChI InChI=1S/C22H11F3N2O8/c23-22(24,25)17-7-12(26(30)31)8-18(27(32)33)21(17)35-14-5-6-15-19(9-14)34-10-16(20(15)29)11-1-3-13(28)4-2-11/h1-10,28H
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n/an/a 149n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443432
PNG
(CHEMBL3087423)
Show SMILES COc1ccc(cc1)-c1coc2c\c(ccc2c1[O-])=[O+]\c1c(cc(c(Cl)c1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C23H12ClF3N2O8/c1-35-12-4-2-11(3-5-12)15-10-36-18-8-13(6-7-14(18)21(15)30)37-22-17(28(31)32)9-16(23(25,26)27)19(24)20(22)29(33)34/h2-10H,1H3
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n/an/a 157n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443434
PNG
(CHEMBL3087422)
Show SMILES COc1ccc(cc1)-c1coc2c\c(ccc2c1[O-])=[O+]\c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C23H13F3N2O8/c1-34-14-4-2-12(3-5-14)17-11-35-20-10-15(6-7-16(20)21(17)29)36-22-18(27(30)31)8-13(23(24,25)26)9-19(22)28(32)33/h2-11H,1H3
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PubMed
n/an/a 168n/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
Kinesin-like protein KIF11


(Homo sapiens (Human))		BDBM50443433
PNG
(CHEMBL3085794)
Show SMILES COc1ccc(cc1)-c1coc2c\c(ccc2c1[O-])=[O+]\c1c(cc(cc1C(F)(F)F)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C23H13F3N2O8/c1-34-14-4-2-12(3-5-14)17-11-35-20-10-15(6-7-16(20)21(17)29)36-22-18(23(24,25)26)8-13(27(30)31)9-19(22)28(32)33/h2-11H,1H3
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

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Article
PubMed
n/an/a 170n/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