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Compile Data Set for Download or QSAR

Found 8 hits of kd data for polymerid = 50003206   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Kinesin-like protein 1


(Homo sapiens (Human))
BDBM50427294
PNG
(CHEMBL2325429 | SB-743921)
Show SMILES CC(C)[C@@H](N(CCCN)C(=O)c1ccc(C)cc1)c1oc2cc(Cl)ccc2c(=O)c1Cc1ccccc1 |r|
Show InChI InChI=1S/C31H33ClN2O3/c1-20(2)28(34(17-7-16-33)31(36)23-12-10-21(3)11-13-23)30-26(18-22-8-5-4-6-9-22)29(35)25-15-14-24(32)19-27(25)37-30/h4-6,8-15,19-20,28H,7,16-18,33H2,1-3H3/t28-/m1/s1
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n/an/an/a>10n/an/an/an/an/a



The Beatson Institute for Cancer Research

Curated by ChEMBL


Assay Description
Binding affinity to human wild type Eg5 at 250 uM by isothermal calorimetric analysis


J Med Chem 56: 6317-29 (2013)


Article DOI: 10.1021/jm4006274
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
kinesin spindle protein


(Homo sapiens (Human))
BDBM50293744
PNG
(2-(4-sulfamoylphenylamino)-1-(2-(trifluoromethyl)b...)
Show SMILES NC(=O)c1ccc2n(Cc3ccccc3C(F)(F)F)c(Nc3ccc(cc3)S(N)(=O)=O)nc2c1
Show InChI InChI=1S/C22H18F3N5O3S/c23-22(24,25)17-4-2-1-3-14(17)12-30-19-10-5-13(20(26)31)11-18(19)29-21(30)28-15-6-8-16(9-7-15)34(27,32)33/h1-11H,12H2,(H2,26,31)(H,28,29)(H2,27,32,33)
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n/an/an/a 600n/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
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
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
More data for this
Ligand-Target Pair
kinesin spindle protein


(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/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
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM50293753
PNG
(2-(4-(methylsulfonyl)phenylamino)-1-(2-(trifluorom...)
Show SMILES CS(=O)(=O)c1ccc(Nc2nc3cc(ccc3n2Cc2ccccc2C(F)(F)F)C(N)=O)cc1
Show InChI InChI=1S/C23H19F3N4O3S/c1-34(32,33)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 2.50E+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
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
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
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
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
More data for this
Ligand-Target Pair
kinesin spindle protein


(Homo sapiens (Human))
BDBM92864
PNG
(KSP Inhibitor, 4c)
Show SMILES OC(=O)c1ccc2n(Cc3ccccc3C(F)(F)F)c(Nc3ccc(OCc4ccccc4)cc3)nc2c1
Show InChI InChI=1S/C29H22F3N3O3/c30-29(31,32)24-9-5-4-8-21(24)17-35-26-15-10-20(27(36)37)16-25(26)34-28(35)33-22-11-13-23(14-12-22)38-18-19-6-2-1-3-7-19/h1-16H,17-18H2,(H,33,34)(H,36,37)
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n/an/an/a 1.40E+4n/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
More data for this
Ligand-Target Pair