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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 291.2
BDBM36350
Wt: 290.7
BDBM84572
Wt: 274.3
BDBM84573
Wt: 256.3
BDBM84574
Wt: 274.3
BDBM84575
Wt: 292.3
BDBM84576
Wt: 270.3
BDBM84577
Wt: 335.2
BDBM84578
Wt: 274.3
BDBM84579
Wt: 270.3
BDBM84580
Wt: 403.4
BDBM92865
Wt: 457.4
BDBM92866
Wt: 292.3
BDBM50198309
Wt: 456.4
BDBM50293756
Purchase
Wt: 441.4
BDBM50293759
Displayed 1 to 15 (of 42 total )  |  Next  |  Last  >>

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

Found 39 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 spindle protein


(Homo sapiens)
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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1.70n/an/an/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for wild-type cells


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (A356T)


(Homo sapiens (Human))
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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66n/an/an/an/an/an/a6.8n/a



GlaxoSmithKline





Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (A356T)


(Homo sapiens (Human))
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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109n/an/an/an/an/an/a6.8n/a



GlaxoSmithKline





Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (D130V)


(Homo sapiens (Human))
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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n/an/a 0.450n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for ispinesib-resistant DCT116-D130V cell


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (D130V)


(Homo sapiens (Human))
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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n/an/a 0.830n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for ispinesib-resistant DCT116-D130V cell


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (D130V)


(Homo sapiens (Human))
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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n/an/a 3.30n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for ispinesib-resistant DCT116-D130V cell


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein Mutant (D130V)


(Homo sapiens (Human))
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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n/an/a 6.90n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for ispinesib-resistant DCT116-D130V cell


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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n/an/a 36n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for wild-type cells


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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n/an/a 36n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for wild-type cells


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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n/an/a 46n/an/an/an/an/an/a



Kyoto University

Curated by ChEMBL


Assay Description
Inhibition of C-terminally His6-tagged microtubule-activated KSP motor domain ATPase activity after 15 mins by luciferase-derived luminescence assay


J Med Chem 54: 4839-46 (2011)


Article DOI: 10.1021/jm200448n
BindingDB Entry DOI: 10.7270/Q20V8D5G
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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n/an/a 162n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for wild-type cells


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a 520n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human kinesin spindle protein by endpoint assay


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
BindingDB Entry DOI: 10.7270/Q2MS3SS3
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM84573
PNG
(VS-83)
Show SMILES Oc1cccc(c1)C1NC(=S)Nc2cccc(F)c12
Show InChI InChI=1S/C14H11FN2OS/c15-10-5-2-6-11-12(10)13(17-14(19)16-11)8-3-1-4-9(18)7-8/h1-7,13,18H,(H2,16,17,19)
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n/an/a 1.17E+3n/an/an/an/a6.825



University of Leipzig



Assay Description
The ATPase activity of the Eg5 motor domain was measured by using the malachite green assay.


Chembiochem 6: 2005-13 (2005)


Article DOI: 10.1002/cbic.200500168
BindingDB Entry DOI: 10.7270/Q2XW4HB5
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM84575
PNG
(VS-54)
Show SMILES Oc1cccc(c1)C1NC(=S)Nc2cc(F)ccc12
Show InChI InChI=1S/C14H11FN2OS/c15-9-4-5-11-12(7-9)16-14(19)17-13(11)8-2-1-3-10(18)6-8/h1-7,13,18H,(H2,16,17,19)
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n/an/a 1.81E+3n/an/an/an/a6.825



University of Leipzig



Assay Description
The ATPase activity of the Eg5 motor domain was measured by using the malachite green assay.


Chembiochem 6: 2005-13 (2005)


Article DOI: 10.1002/cbic.200500168
BindingDB Entry DOI: 10.7270/Q2XW4HB5
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM36350
PNG
(6-[4-(Trifluoromethyl)phenyl]-3,4-dihydro-2(1H)-qu...)
Show SMILES FC(F)(F)c1ccc(cc1)-c1ccc2NC(=O)CCc2c1
Show InChI InChI=1S/C16H12F3NO/c17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-3,5-7,9H,4,8H2,(H,20,21)
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n/an/a 2.09E+3n/an/an/an/a6.8n/a



GlaxoSmithKline



Assay Description
Cell proliferation assay for wild-type cells


Nat Chem Biol 3: 722-6 (2007)


Article DOI: 10.1038/nchembio.2007.34
BindingDB Entry DOI: 10.7270/Q2PK0DHC
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM84577
PNG
(VS-94)
Show SMILES Cc1ccc2NC(=S)NC(c3cccc(O)c3)c2c1
Show InChI InChI=1S/C15H14N2OS/c1-9-5-6-13-12(7-9)14(17-15(19)16-13)10-3-2-4-11(18)8-10/h2-8,14,18H,1H3,(H2,16,17,19)
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n/an/a 2.73E+3n/an/an/an/a6.825



University of Leipzig



Assay Description
The ATPase activity of the Eg5 motor domain was measured by using the malachite green assay.


Chembiochem 6: 2005-13 (2005)


Article DOI: 10.1002/cbic.200500168
BindingDB Entry DOI: 10.7270/Q2XW4HB5
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM84576
PNG
(VS-87)
Show SMILES Oc1cccc(c1)C1NC(=S)Nc2cc(F)c(F)cc12
Show InChI InChI=1S/C14H10F2N2OS/c15-10-5-9-12(6-11(10)16)17-14(20)18-13(9)7-2-1-3-8(19)4-7/h1-6,13,19H,(H2,17,18,20)
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n/an/a 2.74E+3n/an/an/an/a6.825



University of Leipzig



Assay Description
The ATPase activity of the Eg5 motor domain was measured by using the malachite green assay.


Chembiochem 6: 2005-13 (2005)


Article DOI: 10.1002/cbic.200500168
BindingDB Entry DOI: 10.7270/Q2XW4HB5
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM84578
PNG
(VS-17)
Show SMILES Oc1cccc(c1)C1NC(=S)Nc2ccc(Br)cc12
Show InChI InChI=1S/C14H11BrN2OS/c15-9-4-5-12-11(7-9)13(17-14(19)16-12)8-2-1-3-10(18)6-8/h1-7,13,18H,(H2,16,17,19)
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n/an/a 5.75E+3n/an/an/an/a6.825



University of Leipzig



Assay Description
The ATPase activity of the Eg5 motor domain was measured by using the malachite green assay.


Chembiochem 6: 2005-13 (2005)


Article DOI: 10.1002/cbic.200500168
BindingDB Entry DOI: 10.7270/Q2XW4HB5
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM84572
PNG
(VS-42)
Show SMILES Oc1cccc(c1)C1NC(=S)Nc2ccc(Cl)cc12
Show InChI InChI=1S/C14H11ClN2OS/c15-9-4-5-12-11(7-9)13(17-14(19)16-12)8-2-1-3-10(18)6-8/h1-7,13,18H,(H2,16,17,19)
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n/an/a 5.77E+3n/an/an/an/a6.825



University of Leipzig



Assay Description
The ATPase activity of the Eg5 motor domain was measured by using the malachite green assay.


Chembiochem 6: 2005-13 (2005)


Article DOI: 10.1002/cbic.200500168
BindingDB Entry DOI: 10.7270/Q2XW4HB5
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a>7.00E+3n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 preincubated with compound


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
BindingDB Entry DOI: 10.7270/Q2MS3SS3
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM84580
PNG
(VS-91)
Show SMILES Cc1ccc2C(NC(=S)Nc2c1)c1cccc(O)c1
Show InChI InChI=1S/C15H14N2OS/c1-9-5-6-12-13(7-9)16-15(19)17-14(12)10-3-2-4-11(18)8-10/h2-8,14,18H,1H3,(H2,16,17,19)
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n/an/a 7.59E+3n/an/an/an/a6.825



University of Leipzig



Assay Description
The ATPase activity of the Eg5 motor domain was measured by using the malachite green assay.


Chembiochem 6: 2005-13 (2005)


Article DOI: 10.1002/cbic.200500168
BindingDB Entry DOI: 10.7270/Q2XW4HB5
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM84574
PNG
(VS-12)
Show SMILES Oc1cccc(c1)C1NC(=S)Nc2ccccc12
Show InChI InChI=1S/C14H12N2OS/c17-10-5-3-4-9(8-10)13-11-6-1-2-7-12(11)15-14(18)16-13/h1-8,13,17H,(H2,15,16,18)
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n/an/a 7.60E+3n/an/an/an/a6.825



University of Leipzig



Assay Description
The ATPase activity of the Eg5 motor domain was measured by using the malachite green assay.


Chembiochem 6: 2005-13 (2005)


Article DOI: 10.1002/cbic.200500168
BindingDB Entry DOI: 10.7270/Q2XW4HB5
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM84579
PNG
(VS-77)
Show SMILES Oc1cccc(c1)C1NC(=S)Nc2ccc(F)cc12
Show InChI InChI=1S/C14H11FN2OS/c15-9-4-5-12-11(7-9)13(17-14(19)16-12)8-2-1-3-10(18)6-8/h1-7,13,18H,(H2,16,17,19)
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n/an/a 8.04E+3n/an/an/an/a6.825



University of Leipzig



Assay Description
The ATPase activity of the Eg5 motor domain was measured by using the malachite green assay.


Chembiochem 6: 2005-13 (2005)


Article DOI: 10.1002/cbic.200500168
BindingDB Entry DOI: 10.7270/Q2XW4HB5
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50198309
PNG
((S)-4-(3-Hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4...)
Show SMILES CCOC(=O)C1[C@@H](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)/t11?,12-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



China Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of KSP


Bioorg Med Chem Lett 17: 722-6 (2007)


Article DOI: 10.1016/j.bmcl.2006.10.083
BindingDB Entry DOI: 10.7270/Q2HT2Q4S
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein 1


(Homo sapiens)
BDBM50198309
PNG
((S)-4-(3-Hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4...)
Show SMILES CCOC(=O)C1[C@@H](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)/t11?,12-/m0/s1
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n/an/a 1.00E+4n/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration towards kinesin spindle protein activity of ATP hydrolysis in the presence of microtubules measured by ATPase assay...


Bioorg Med Chem Lett 15: 2041-5 (2005)


Article DOI: 10.1016/j.bmcl.2005.02.055
BindingDB Entry DOI: 10.7270/Q2ST7PCW
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2C9


(Homo sapiens (human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a 1.40E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9 coincubated with compound


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
BindingDB Entry DOI: 10.7270/Q2MS3SS3
More data for this
Ligand-Target Pair
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a>1.50E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 preincubated with compound


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
BindingDB Entry DOI: 10.7270/Q2MS3SS3
More data for this
Ligand-Target Pair
Kinesin-like protein 1


(Homo sapiens)
BDBM50293759
PNG
(2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)ben...)
Show SMILES COc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(O)=O)cc1
Show InChI InChI=1S/C23H18F3N3O3/c1-32-17-9-7-16(8-10-17)27-22-28-19-12-14(21(30)31)6-11-20(19)29(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human kinesin spindle protein by endpoint assay


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
BindingDB Entry DOI: 10.7270/Q2MS3SS3
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM50198309
PNG
((S)-4-(3-Hydroxy-phenyl)-6-methyl-2-thioxo-1,2,3,4...)
Show SMILES CCOC(=O)C1[C@@H](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)/t11?,12-/m0/s1
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n/an/a 2.07E+4n/an/an/an/a6.825



University of Leipzig



Assay Description
The ATPase activity of the Eg5 motor domain was measured by using the malachite green assay.


Chembiochem 6: 2005-13 (2005)


Article DOI: 10.1002/cbic.200500168
BindingDB Entry DOI: 10.7270/Q2XW4HB5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cytochrome P450 2D6 (2D6)


(Homo sapiens (Human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6 coincubated with compound


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
BindingDB Entry DOI: 10.7270/Q2MS3SS3
More data for this
Ligand-Target Pair
Cytochrome P450 3A


(Homo sapiens (human))
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a>3.00E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4 coincubated with compound


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
BindingDB Entry DOI: 10.7270/Q2MS3SS3
More data for this
Ligand-Target Pair
Kinesin heavy chain isoform 5A


(Homo sapiens)
BDBM50293759
PNG
(2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)ben...)
Show SMILES COc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(O)=O)cc1
Show InChI InChI=1S/C23H18F3N3O3/c1-32-17-9-7-16(8-10-17)27-22-28-19-12-14(21(30)31)6-11-20(19)29(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of nKHC


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
BindingDB Entry DOI: 10.7270/Q2MS3SS3
More data for this
Ligand-Target Pair
Kinesin-like protein KIF3B


(Homo sapiens)
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Kif3B


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
BindingDB Entry DOI: 10.7270/Q2MS3SS3
More data for this
Ligand-Target Pair
Kinesin heavy chain isoform 5A


(Homo sapiens)
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of nKHC


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
BindingDB Entry DOI: 10.7270/Q2MS3SS3
More data for this
Ligand-Target Pair
Kinesin-like protein KIF3B


(Homo sapiens)
BDBM50293759
PNG
(2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)ben...)
Show SMILES COc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(O)=O)cc1
Show InChI InChI=1S/C23H18F3N3O3/c1-32-17-9-7-16(8-10-17)27-22-28-19-12-14(21(30)31)6-11-20(19)29(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31)
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n/an/a>5.00E+4n/an/an/an/an/an/a



Schering-Plough Research Institute

Curated by ChEMBL


Assay Description
Inhibition of Kif3B


Bioorg Med Chem Lett 19: 3405-9 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.040
BindingDB Entry DOI: 10.7270/Q2MS3SS3
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM50293756
PNG
(2-(4-(methylthio)phenylamino)-1-(2-(trifluoromethy...)
Show SMILES CSc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4OS/c1-32-17-9-7-16(8-10-17)28-22-29-19-12-14(21(27)31)6-11-20(19)30(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H2,27,31)(H,28,29)
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n/an/an/a 2.00E+3n/an/an/an/an/a



Merck Research Laboratories



Assay Description
Binding assay using temperature-dependent circular dichroism (TdCD). In TdCD, the loss of protein secondary structure was monitored as a function of...


Biochemistry 49: 8350-8 (2010)


Article DOI: 10.1021/bi1005283
BindingDB Entry DOI: 10.7270/Q22V2DQ0
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM92866
PNG
(KSP Inhibitor, 4g)
Show SMILES COc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2OC(F)(F)F)C(O)=O)cc1
Show InChI InChI=1S/C23H18F3N3O4/c1-32-17-9-7-16(8-10-17)27-22-28-18-12-14(21(30)31)6-11-19(18)29(22)13-15-4-2-3-5-20(15)33-23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31)
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n/an/an/a 3.40E+3n/an/an/an/an/a



Merck Research Laboratories



Assay Description
Binding assay using temperature-dependent circular dichroism (TdCD). In TdCD, the loss of protein secondary structure was monitored as a function of...


Biochemistry 49: 8350-8 (2010)


Article DOI: 10.1021/bi1005283
BindingDB Entry DOI: 10.7270/Q22V2DQ0
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM50293759
PNG
(2-(4-methoxyphenylamino)-1-(2-(trifluoromethyl)ben...)
Show SMILES COc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(O)=O)cc1
Show InChI InChI=1S/C23H18F3N3O3/c1-32-17-9-7-16(8-10-17)27-22-28-19-12-14(21(30)31)6-11-20(19)29(22)13-15-4-2-3-5-18(15)23(24,25)26/h2-12H,13H2,1H3,(H,27,28)(H,30,31)
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n/an/an/a 1.20E+3n/an/an/an/an/a



Merck Research Laboratories



Assay Description
Binding assay using temperature-dependent circular dichroism (TdCD). In TdCD, the loss of protein secondary structure was monitored as a function of...


Biochemistry 49: 8350-8 (2010)


Article DOI: 10.1021/bi1005283
BindingDB Entry DOI: 10.7270/Q22V2DQ0
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens)
BDBM92865
PNG
(KSP Inhibitor, 4d)
Show SMILES COc1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2OC)C(O)=O)cc1
Show InChI InChI=1S/C23H21N3O4/c1-29-18-10-8-17(9-11-18)24-23-25-19-13-15(22(27)28)7-12-20(19)26(23)14-16-5-3-4-6-21(16)30-2/h3-13H,14H2,1-2H3,(H,24,25)(H,27,28)
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n/an/an/a 5.00E+3n/an/an/an/an/a



Merck Research Laboratories



Assay Description
Binding assay using temperature-dependent circular dichroism (TdCD). In TdCD, the loss of protein secondary structure was monitored as a function of...


Biochemistry 49: 8350-8 (2010)


Article DOI: 10.1021/bi1005283
BindingDB Entry DOI: 10.7270/Q22V2DQ0
More data for this
Ligand-Target Pair