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Compile Data Set for Download or QSAR

Found 19 hits with Last Name = 'montoya' and Initial = 'j'   
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))
BDBM50351257
PNG
(CHEMBL1818527)
Show SMILES COc1ccc(cc1)C(SC[C@H](N)CO)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H25NO2S/c1-26-22-14-12-20(13-15-22)23(27-17-21(24)16-25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21,25H,16-17,24H2,1H3/t21-/m1/s1
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n/an/a 127n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50351253
PNG
(CHEMBL1818528)
Show SMILES COc1ccc(cc1)C(SC[C@@H](N)CO)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H25NO2S/c1-26-22-14-12-20(13-15-22)23(27-17-21(24)16-25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21,25H,16-17,24H2,1H3/t21-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50351254
PNG
(CHEMBL1818529)
Show SMILES COc1ccc(cc1)C(SCCN)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H23NOS/c1-24-21-14-12-20(13-15-21)22(25-17-16-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16-17,23H2,1H3
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n/an/a 136n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50351255
PNG
(CHEMBL1818525)
Show SMILES COc1ccc(cc1)C(SC[C@@H](N)C(O)=O)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m1/s1
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n/an/a 230n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM23823
PNG
((2R)-2-amino-3-{[(4-methoxyphenyl)diphenylmethyl]s...)
Show SMILES COc1ccc(cc1)C(SC[C@H](N)C(O)=O)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50351256
PNG
(CHEMBL1818526)
Show SMILES N[C@H](CO)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C22H23NOS/c23-21(16-24)17-25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,24H,16-17,23H2/t21-/m1/s1
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n/an/a 310n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max)
BDBM32020
PNG
(4-[4-(3,4-dihydroxyphenyl)-2,3-dimethyl-butyl]pyro...)
Show SMILES CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
Show InChI InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3
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n/an/a 500n/an/an/an/an/an/a



IQOG, CSIC

Curated by ChEMBL


Assay Description
Inhibition of soybean lipoxygenase using sodium linoleate as substrate by UV-based analysis


J Med Chem 62: 2184-2201 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01987
BindingDB Entry DOI: 10.7270/Q2MC93HC
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM23772
PNG
((2R)-2-amino-3-[(triphenylmethyl)sulfanyl]propanoi...)
Show SMILES N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1
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n/an/a 620n/an/an/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant microtubule-activated KSP motor domain ATPase activity after 10 mins by end-point assay


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Lipoxygenase


(Glycine max)
BDBM50531971
PNG
(CHEMBL4539028)
Show SMILES CC(C)(C)[N+](\[O-])=C\c1cc2ccccc2nc1Cl
Show InChI InChI=1S/C14H15ClN2O/c1-14(2,3)17(18)9-11-8-10-6-4-5-7-12(10)16-13(11)15/h4-9H,1-3H3/b17-9-
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n/an/a 3.25E+4n/an/an/an/an/an/a



IQOG, CSIC

Curated by ChEMBL


Assay Description
Inhibition of soybean lipoxygenase using sodium linoleate as substrate by UV-based analysis


J Med Chem 62: 2184-2201 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01987
BindingDB Entry DOI: 10.7270/Q2MC93HC
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max)
BDBM50531968
PNG
(CHEMBL4575147)
Show SMILES CC(C)(C)[N+](\[O-])=C\c1cc2ccccc2nc1O
Show InChI InChI=1S/C14H16N2O2/c1-14(2,3)16(18)9-11-8-10-6-4-5-7-12(10)15-13(11)17/h4-9H,1-3H3,(H,15,17)/b16-9-
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n/an/a 3.65E+4n/an/an/an/an/an/a



IQOG, CSIC

Curated by ChEMBL


Assay Description
Inhibition of soybean lipoxygenase using sodium linoleate as substrate by UV-based analysis


J Med Chem 62: 2184-2201 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01987
BindingDB Entry DOI: 10.7270/Q2MC93HC
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max)
BDBM50531970
PNG
(DISUFENTON SODIUM)
Show SMILES [Na;v0+].[Na;v0+].[#6]C([#6])([#6])[#7+](\[#8-])=[#6]\c1ccc(cc1S([#8-])(=O)=O)S([#8-])(=O)=O
Show InChI InChI=1S/C11H15NO7S2/c1-11(2,3)12(13)7-8-4-5-9(20(14,15)16)6-10(8)21(17,18)19/h4-7H,1-3H3,(H,14,15,16)(H,17,18,19)/p-2/b12-7-
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n/an/a 5.75E+4n/an/an/an/an/an/a



IQOG, CSIC

Curated by ChEMBL


Assay Description
Inhibition of soybean lipoxygenase using sodium linoleate as substrate by UV-based analysis


J Med Chem 62: 2184-2201 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01987
BindingDB Entry DOI: 10.7270/Q2MC93HC
More data for this
Ligand-Target Pair
Lipoxygenase


(Glycine max)
BDBM50531969
PNG
(CHEMBL4456073)
Show SMILES COc1ccc2nc(Cl)c(\C=[N+](/[O-])Cc3ccccc3)cc2c1
Show InChI InChI=1S/C18H15ClN2O2/c1-23-16-7-8-17-14(10-16)9-15(18(19)20-17)12-21(22)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3/b21-12-
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n/an/a 1.00E+5n/an/an/an/an/an/a



IQOG, CSIC

Curated by ChEMBL


Assay Description
Inhibition of soybean lipoxygenase using sodium linoleate as substrate by UV-based analysis


J Med Chem 62: 2184-2201 (2019)


Article DOI: 10.1021/acs.jmedchem.8b01987
BindingDB Entry DOI: 10.7270/Q2MC93HC
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50351257
PNG
(CHEMBL1818527)
Show SMILES COc1ccc(cc1)C(SC[C@H](N)CO)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H25NO2S/c1-26-22-14-12-20(13-15-22)23(27-17-21(24)16-25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21,25H,16-17,24H2,1H3/t21-/m1/s1
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n/an/an/an/a 190n/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50351256
PNG
(CHEMBL1818526)
Show SMILES N[C@H](CO)CSC(c1ccccc1)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C22H23NOS/c23-21(16-24)17-25-22(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,24H,16-17,23H2/t21-/m1/s1
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n/an/an/an/a 294n/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50351255
PNG
(CHEMBL1818525)
Show SMILES COc1ccc(cc1)C(SC[C@@H](N)C(O)=O)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m1/s1
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n/an/an/an/a 600n/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM23823
PNG
((2R)-2-amino-3-{[(4-methoxyphenyl)diphenylmethyl]s...)
Show SMILES COc1ccc(cc1)C(SC[C@H](N)C(O)=O)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H23NO3S/c1-27-20-14-12-19(13-15-20)23(17-8-4-2-5-9-17,18-10-6-3-7-11-18)28-16-21(24)22(25)26/h2-15,21H,16,24H2,1H3,(H,25,26)/t21-/m0/s1
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n/an/an/an/a 230n/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM23772
PNG
((2R)-2-amino-3-[(triphenylmethyl)sulfanyl]propanoi...)
Show SMILES N[C@@H](CSC(c1ccccc1)(c1ccccc1)c1ccccc1)C(O)=O |r|
Show InChI InChI=1S/C22H21NO2S/c23-20(21(24)25)16-26-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2,(H,24,25)/t20-/m0/s1
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n/an/an/an/a 1.72E+3n/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50351254
PNG
(CHEMBL1818529)
Show SMILES COc1ccc(cc1)C(SCCN)(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C22H23NOS/c1-24-21-14-12-20(13-15-21)22(25-17-16-23,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15H,16-17,23H2,1H3
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n/an/an/an/a 115n/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair
Kinesin-like protein KIF11


(Homo sapiens (Human))
BDBM50351253
PNG
(CHEMBL1818528)
Show SMILES COc1ccc(cc1)C(SC[C@@H](N)CO)(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C23H25NO2S/c1-26-22-14-12-20(13-15-22)23(27-17-21(24)16-25,18-8-4-2-5-9-18)19-10-6-3-7-11-19/h2-15,21,25H,16-17,24H2,1H3/t21-/m0/s1
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n/an/an/an/a 160n/an/an/an/a



New Mexico State University

Curated by ChEMBL


Assay Description
Inhibition of KSP in human HeLa cells assessed as bipolar spindle formation


Bioorg Med Chem 19: 5446-53 (2011)


Article DOI: 10.1016/j.bmc.2011.07.054
BindingDB Entry DOI: 10.7270/Q2KP82HC
More data for this
Ligand-Target Pair