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Compile Data Set for Download or QSAR

Found 1299 hits with Last Name = 'simeonov' and Initial = 'a'   
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
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026081
PNG
(CHEMBL1270112)
Show SMILES FC(F)Oc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C24H16F2N2O4S/c25-23(26)31-18-12-10-17(11-13-18)22(29)30-14-3-4-15-33-24-28-27-21(32-24)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13,23H,14-15H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026084
PNG
(CHEMBL1271012)
Show SMILES Fc1ccccc1C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C23H15FN2O3S/c24-20-13-4-3-11-19(20)22(27)28-14-5-6-15-30-23-26-25-21(29-23)18-12-7-9-16-8-1-2-10-17(16)18/h1-4,7-13H,14-15H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026087
PNG
(CHEMBL1270218)
Show SMILES Clc1sc(C(=O)OCC#CCSc2nnc(o2)-c2cccc3ccccc23)c(Cl)c1Cl
Show InChI InChI=1S/C21H11Cl3N2O3S2/c22-15-16(23)18(24)31-17(15)20(27)28-10-3-4-11-30-21-26-25-19(29-21)14-9-5-7-12-6-1-2-8-13(12)14/h1-2,5-9H,10-11H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50329323
PNG
(4-(5-(Naphthalen-1-yl)-1,3,4-oxadiazol-2-ylthio)bu...)
Show SMILES O=C(OCC#CCSc1nnc(o1)-c1cccc2ccccc12)c1ccccc1
Show InChI InChI=1S/C23H16N2O3S/c26-22(18-10-2-1-3-11-18)27-15-6-7-16-29-23-25-24-21(28-23)20-14-8-12-17-9-4-5-13-19(17)20/h1-5,8-14H,15-16H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50329322
PNG
(4-(5-(Naphthalen-1-yl)-1,3,4-oxadiazol-2-ylthio)bu...)
Show SMILES O=C(OCC#CCSc1nnc(o1)-c1cccc2ccccc12)c1cc2ccccc2s1
Show InChI InChI=1S/C25H16N2O3S2/c28-24(22-16-18-9-2-4-13-21(18)32-22)29-14-5-6-15-31-25-27-26-23(30-25)20-12-7-10-17-8-1-3-11-19(17)20/h1-4,7-13,16H,14-15H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026088
PNG
(CHEMBL1271322)
Show SMILES Clc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C23H15ClN2O3S/c24-18-12-10-17(11-13-18)22(27)28-14-3-4-15-30-23-26-25-21(29-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026086
PNG
(CHEMBL1270606)
Show SMILES Fc1ncccc1C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C22H14FN3O3S/c23-19-18(11-6-12-24-19)21(27)28-13-3-4-14-30-22-26-25-20(29-22)17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5-12H,13-14H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026085
PNG
(CHEMBL1269896)
Show SMILES COc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C24H18N2O4S/c1-28-19-13-11-18(12-14-19)23(27)29-15-4-5-16-31-24-26-25-22(30-24)21-10-6-8-17-7-2-3-9-20(17)21/h2-3,6-14H,15-16H2,1H3
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026089
PNG
(CHEMBL1270505)
Show SMILES O=C(OCC#CCSc1nnc(o1)-c1cccc2ccccc12)C1CCCC1
Show InChI InChI=1S/C22H20N2O3S/c25-21(17-9-1-2-10-17)26-14-5-6-15-28-22-24-23-20(27-22)19-13-7-11-16-8-3-4-12-18(16)19/h3-4,7-8,11-13,17H,1-2,9-10,14-15H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026091
PNG
(CHEMBL1270506)
Show SMILES Fc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc(F)c1
Show InChI InChI=1S/C19H12F2N2O3S/c20-15-8-6-13(7-9-15)18(24)25-10-1-2-11-27-19-23-22-17(26-19)14-4-3-5-16(21)12-14/h3-9,12H,10-11H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026170
PNG
(CHEMBL1271429)
Show SMILES Brc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C23H15BrN2O3S/c24-18-12-10-17(11-13-18)22(27)28-14-3-4-15-30-23-26-25-21(29-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026082
PNG
(CHEMBL1270912)
Show SMILES O=C(OCC#CCSc1nnc(o1)-c1cccc2ccccc12)c1csc2ccccc12
Show InChI InChI=1S/C25H16N2O3S2/c28-24(21-16-32-22-13-4-3-11-19(21)22)29-14-5-6-15-31-25-27-26-23(30-25)20-12-7-9-17-8-1-2-10-18(17)20/h1-4,7-13,16H,14-15H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026174
PNG
(CHEMBL1271117)
Show SMILES Fc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C23H15FN2O3S/c24-18-12-10-17(11-13-18)22(27)28-14-3-4-15-30-23-26-25-21(29-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026078
PNG
(CHEMBL1271219)
Show SMILES Fc1ccc(C(=O)OCC#CCSc2nnc(o2)-c2cccc3ccccc23)c(F)c1
Show InChI InChI=1S/C23H14F2N2O3S/c24-16-10-11-19(20(25)14-16)22(28)29-12-3-4-13-31-23-27-26-21(30-23)18-9-5-7-15-6-1-2-8-17(15)18/h1-2,5-11,14H,12-13H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026083
PNG
(CHEMBL1270004)
Show SMILES FC(F)(F)Sc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C24H15F3N2O3S2/c25-24(26,27)34-18-12-10-17(11-13-18)22(30)31-14-3-4-15-33-23-29-28-21(32-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-2,5-13H,14-15H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026079
PNG
(CHEMBL1270507)
Show SMILES Fc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1ccc(F)cc1
Show InChI InChI=1S/C19H12F2N2O3S/c20-15-7-3-13(4-8-15)17-22-23-19(26-17)27-12-2-1-11-25-18(24)14-5-9-16(21)10-6-14/h3-10H,11-12H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50026080
PNG
(CHEMBL1270311)
Show SMILES Clc1ccsc1C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C21H13ClN2O3S2/c22-17-10-13-28-18(17)20(25)26-11-3-4-12-29-21-24-23-19(27-21)16-9-5-7-14-6-1-2-8-15(14)16/h1-2,5-10,13H,11-12H2
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<10n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 after 15 mins by UV-vis spectrophotometer analysis


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417174
PNG
(CHEMBL1270705)
Show SMILES O=C(OCC#CCSc1nnc(o1)-c1cccc2ccccc12)c1cc2ccccc2o1
Show InChI InChI=1S/C25H16N2O4S/c28-24(22-16-18-9-2-4-13-21(18)30-22)29-14-5-6-15-32-25-27-26-23(31-25)20-12-7-10-17-8-1-3-11-19(17)20/h1-4,7-13,16H,14-15H2
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15n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417172
PNG
(CHEMBL1269897)
Show SMILES CN(C)c1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C25H21N3O3S/c1-28(2)20-14-12-19(13-15-20)24(29)30-16-5-6-17-32-25-27-26-23(31-25)22-11-7-9-18-8-3-4-10-21(18)22/h3-4,7-15H,16-17H2,1-2H3
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15n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417175
PNG
(CHEMBL1271321)
Show SMILES Fc1cc(cc(F)c1F)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C23H13F3N2O3S/c24-18-12-15(13-19(25)20(18)26)22(29)30-10-3-4-11-32-23-28-27-21(31-23)17-9-5-7-14-6-1-2-8-16(14)17/h1-2,5-9,12-13H,10-11H2
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16n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18428
PNG
(Aminoquinoline compound, 1 | N-[4-methyl-2-(morpho...)
Show SMILES Cc1cc(nc2ccc(NC(=O)C3CCCCC3)cc12)N1CCOCC1
Show InChI InChI=1S/C21H27N3O2/c1-15-13-20(24-9-11-26-12-10-24)23-19-8-7-17(14-18(15)19)22-21(25)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,22,25)
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21 -43.2 31n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417153
PNG
(CHEMBL1270704)
Show SMILES O=C(OCC#CCSc1nnc(o1)-c1cccc2ccccc12)c1ccc2ccccc2c1
Show InChI InChI=1S/C27H18N2O3S/c30-26(22-15-14-19-8-1-2-10-21(19)18-22)31-16-5-6-17-33-27-29-28-25(32-27)24-13-7-11-20-9-3-4-12-23(20)24/h1-4,7-15,18H,16-17H2
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22n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417161
PNG
(CHEMBL1270914)
Show SMILES Fc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cc2ccccc2[nH]1
Show InChI InChI=1S/C21H14FN3O3S/c22-16-9-7-14(8-10-16)20(26)27-11-3-4-12-29-21-25-24-19(28-21)18-13-15-5-1-2-6-17(15)23-18/h1-2,5-10,13,23H,11-12H2
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23n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417155
PNG
(CHEMBL1270412)
Show SMILES Fc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C19H13FN2O3S/c20-16-10-8-15(9-11-16)18(23)24-12-4-5-13-26-19-22-21-17(25-19)14-6-2-1-3-7-14/h1-3,6-11H,12-13H2
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26n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417167
PNG
(CHEMBL1271222)
Show SMILES Fc1ccc(cc1)C(=O)OC\C=C\CSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C23H17FN2O3S/c24-18-12-10-17(11-13-18)22(27)28-14-3-4-15-30-23-26-25-21(29-23)20-9-5-7-16-6-1-2-8-19(16)20/h1-13H,14-15H2/b4-3+
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26n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417170
PNG
(CHEMBL1270219)
Show SMILES FC(F)(F)c1cccc(c1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C24H15F3N2O3S/c25-24(26,27)18-10-5-9-17(15-18)22(30)31-13-3-4-14-33-23-29-28-21(32-23)20-12-6-8-16-7-1-2-11-19(16)20/h1-2,5-12,15H,13-14H2
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27n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417154
PNG
(CHEMBL1270913)
Show SMILES Clc1c(sc2ccccc12)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C25H15ClN2O3S2/c26-21-19-11-3-4-13-20(19)33-22(21)24(29)30-14-5-6-15-32-25-28-27-23(31-25)18-12-7-9-16-8-1-2-10-17(16)18/h1-4,7-13H,14-15H2
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31n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417177
PNG
(CHEMBL1270003)
Show SMILES CS(=O)(=O)c1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C24H18N2O5S2/c1-33(28,29)19-13-11-18(12-14-19)23(27)30-15-4-5-16-32-24-26-25-22(31-24)21-10-6-8-17-7-2-3-9-20(17)21/h2-3,6-14H,15-16H2,1H3
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33n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417156
PNG
(CHEMBL1270413)
Show SMILES Fc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1ccccc1F
Show InChI InChI=1S/C19H12F2N2O3S/c20-14-9-7-13(8-10-14)18(24)25-11-3-4-12-27-19-23-22-17(26-19)15-5-1-2-6-16(15)21/h1-2,5-10H,11-12H2
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43n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18438
PNG
(4-benzenesulfonamido-N-(5-ethyl-1,3,4-thiadiazol-2...)
Show SMILES CCc1nnc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)s1
Show InChI InChI=1S/C17H16N4O3S2/c1-2-15-19-20-17(25-15)18-16(22)12-8-10-13(11-9-12)21-26(23,24)14-6-4-3-5-7-14/h3-11,21H,2H2,1H3,(H,18,20,22)
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52 -41.0 103n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
6-phospho-1-fructokinase


(Trypanosoma brucei)
BDBM50446088
PNG
(CHEMBL3108870)
Show SMILES Fc1ccc(CC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2nncs2)cc1Cl
Show InChI InChI=1S/C16H12ClFN4O3S2/c17-13-7-10(1-6-14(13)18)8-15(23)20-11-2-4-12(5-3-11)27(24,25)22-16-21-19-9-26-16/h1-7,9H,8H2,(H,20,23)(H,21,22)
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52n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Competitive inhibition Trypanosoma brucei PFK using fructose-6-phosphate as substrate by Line-weaver Burk plot analysis


ACS Med Chem Lett 5: 12-7 (2014)


BindingDB Entry DOI: 10.7270/Q2X34ZX7
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18431
PNG
(Aminoquinoline compound, 16 | N-[4-methyl-2-(morph...)
Show SMILES CCCC1CCC(CC1)C(=O)Nc1ccc2nc(cc(C)c2c1)N1CCOCC1 |(-16.03,6.94,;-14.69,6.17,;-13.36,6.94,;-12.03,6.17,;-10.69,6.94,;-9.36,6.17,;-9.36,4.63,;-10.69,3.86,;-12.03,4.63,;-8.03,3.86,;-8.03,2.32,;-6.69,4.63,;-5.36,3.86,;-5.36,2.32,;-4.03,1.55,;-2.69,2.32,;-1.36,1.55,;-.02,2.32,;-.02,3.86,;-1.36,4.63,;-1.36,6.17,;-2.69,3.86,;-4.03,4.63,;1.31,1.55,;1.31,.01,;2.64,-.76,;3.98,.01,;3.98,1.55,;2.64,2.32,)|
Show InChI InChI=1S/C24H33N3O2/c1-3-4-18-5-7-19(8-6-18)24(28)25-20-9-10-22-21(16-20)17(2)15-23(26-22)27-11-13-29-14-12-27/h9-10,15-16,18-19H,3-8,11-14H2,1-2H3,(H,25,28)
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55 -40.9 133n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18430
PNG
(4-methyl-N-[4-methyl-2-(morpholin-4-yl)quinolin-6-...)
Show SMILES CC1CCC(CC1)C(=O)Nc1ccc2nc(cc(C)c2c1)N1CCOCC1 |(-13.36,6.94,;-12.03,6.17,;-10.69,6.94,;-9.36,6.17,;-9.36,4.63,;-10.69,3.86,;-12.03,4.63,;-8.03,3.86,;-8.03,2.32,;-6.69,4.63,;-5.36,3.86,;-5.36,2.32,;-4.03,1.55,;-2.69,2.32,;-1.36,1.55,;-.02,2.32,;-.02,3.86,;-1.36,4.63,;-1.36,6.17,;-2.69,3.86,;-4.03,4.63,;1.31,1.55,;1.31,.01,;2.64,-.76,;3.98,.01,;3.98,1.55,;2.64,2.32,)|
Show InChI InChI=1S/C22H29N3O2/c1-15-3-5-17(6-4-15)22(26)23-18-7-8-20-19(14-18)16(2)13-21(24-20)25-9-11-27-12-10-25/h7-8,13-15,17H,3-6,9-12H2,1-2H3,(H,23,26)
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56 -40.8 63n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417157
PNG
(CHEMBL1270607)
Show SMILES Fc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1ccccc1Cl
Show InChI InChI=1S/C19H12ClFN2O3S/c20-16-6-2-1-5-15(16)17-22-23-19(26-17)27-12-4-3-11-25-18(24)13-7-9-14(21)10-8-13/h1-2,5-10H,11-12H2
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57n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50322737
PNG
(2-(2-chloro-5-(trifluoromethyl)phenylamino)-2-oxo-...)
Show SMILES FC(F)(F)c1ccc(Cl)c(NC(=O)C(OC(=O)CNC(=O)c2ccccc2)c2ccccc2)c1
Show InChI InChI=1S/C24H18ClF3N2O4/c25-18-12-11-17(24(26,27)28)13-19(18)30-23(33)21(15-7-3-1-4-8-15)34-20(31)14-29-22(32)16-9-5-2-6-10-16/h1-13,21H,14H2,(H,29,32)(H,30,33)
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70n/an/an/an/an/an/an/an/a



University of California San Francisco

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain assessed as Z-Phe-Arg-aminomethylcoumarin cleavage by competetive binding assay


J Med Chem 53: 4891-905 (2010)


Article DOI: 10.1021/jm100488w
BindingDB Entry DOI: 10.7270/Q2BG2P68
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM79955
PNG
(1H-indole-4-carboxylic acid 4-[[5-(1-naphthalenyl)...)
Show SMILES O=C(OCC#CCSc1nnc(o1)-c1cccc2ccccc12)c1cccc2[nH]ccc12
Show InChI InChI=1S/C25H17N3O3S/c29-24(21-11-6-12-22-19(21)13-14-26-22)30-15-3-4-16-32-25-28-27-23(31-25)20-10-5-8-17-7-1-2-9-18(17)20/h1-2,5-14,26H,15-16H2
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76n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417160
PNG
(CHEMBL1270811)
Show SMILES COc1ccccc1-c1nnc(SCC#CCOC(=O)c2ccc(F)cc2)o1
Show InChI InChI=1S/C20H15FN2O4S/c1-25-17-7-3-2-6-16(17)18-22-23-20(27-18)28-13-5-4-12-26-19(24)14-8-10-15(21)11-9-14/h2-3,6-11H,12-13H2,1H3
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81n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417159
PNG
(CHEMBL1270707)
Show SMILES Fc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccs1
Show InChI InChI=1S/C17H11FN2O3S2/c18-13-7-5-12(6-8-13)16(21)22-9-1-2-10-25-17-20-19-15(23-17)14-4-3-11-24-14/h3-8,11H,9-10H2
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82n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417152
PNG
(CHEMBL1270504)
Show SMILES O=C(OCC#CCSc1nnc(o1)-c1cccc2ccccc12)C1CCC1
Show InChI InChI=1S/C21H18N2O3S/c24-20(16-9-5-10-16)25-13-3-4-14-27-21-23-22-19(26-21)18-12-6-8-15-7-1-2-11-17(15)18/h1-2,6-8,11-12,16H,5,9-10,13-14H2
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85n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417171
PNG
(CHEMBL1270313)
Show SMILES FC(F)(F)c1cc(ccc1Cl)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ccccc12
Show InChI InChI=1S/C24H14ClF3N2O3S/c25-20-11-10-16(14-19(20)24(26,27)28)22(31)32-12-3-4-13-34-23-30-29-21(33-23)18-9-5-7-15-6-1-2-8-17(15)18/h1-2,5-11,14H,12-13H2
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100n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM79800
PNG
(5-(methylamino)-2-(1-naphthalenyl)-4-oxazolecarbon...)
Show SMILES CNc1oc(nc1C#N)-c1cccc2ccccc12
Show InChI InChI=1S/C15H11N3O/c1-17-15-13(9-16)18-14(19-15)12-8-4-6-10-5-2-3-7-11(10)12/h2-8,17H,1H3
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100n/an/an/an/an/an/an/an/a



Harvard Medical School

Curated by ChEMBL


Assay Description
Inhibition of recombinant N-terminal His6-tagged human reticulocyte 12/15-lipoxygenase using arachidonic acid as substrate assessed as equilibrium co...


J Med Chem 57: 4035-48 (2014)


Article DOI: 10.1021/jm401915r
BindingDB Entry DOI: 10.7270/Q26T0P58
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18439
PNG
(N-(5-methyl-1,2-oxazol-3-yl)-4-[(4-methylbenzene)s...)
Show SMILES Cc1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)no1
Show InChI InChI=1S/C18H17N3O4S/c1-12-3-9-16(10-4-12)26(23,24)21-15-7-5-14(6-8-15)18(22)19-17-11-13(2)25-20-17/h3-11,21H,1-2H3,(H,19,20,22)
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102 -39.4 168n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18433
PNG
(4-methyl-N-[4-methyl-2-(4-methylpiperidin-1-yl)qui...)
Show SMILES CC1CCC(CC1)C(=O)Nc1ccc2nc(cc(C)c2c1)N1CCC(C)CC1 |(-13.5,6.68,;-12.12,6,;-10.84,6.85,;-9.46,6.17,;-9.36,4.63,;-10.64,3.78,;-12.02,4.46,;-8.03,3.86,;-8.03,2.32,;-6.69,4.63,;-5.36,3.86,;-5.36,2.32,;-4.03,1.55,;-2.69,2.32,;-1.36,1.55,;-.02,2.32,;-.02,3.86,;-1.36,4.63,;-1.36,6.17,;-2.69,3.86,;-4.03,4.63,;1.31,1.55,;1.31,.01,;2.64,-.76,;3.98,.01,;5.31,-.76,;3.98,1.55,;2.64,2.32,)|
Show InChI InChI=1S/C24H33N3O/c1-16-4-6-19(7-5-16)24(28)25-20-8-9-22-21(15-20)18(3)14-23(26-22)27-12-10-17(2)11-13-27/h8-9,14-17,19H,4-7,10-13H2,1-3H3,(H,25,28)
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120 -39.0 268n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18432
PNG
(Aminoquinoline compound, 17 | N-[4-methyl-2-(morph...)
Show SMILES Cc1cc(nc2ccc(NC(=O)C3CC3)cc12)N1CCOCC1
Show InChI InChI=1S/C18H21N3O2/c1-12-10-17(21-6-8-23-9-7-21)20-16-5-4-14(11-15(12)16)19-18(22)13-2-3-13/h4-5,10-11,13H,2-3,6-9H2,1H3,(H,19,22)
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121 -39.0 183n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417162
PNG
(CHEMBL1270915)
Show SMILES Fc1ccc(cc1)C(=O)OCC#CCSc1nnc(o1)-c1cccc2ncccc12
Show InChI InChI=1S/C22H14FN3O3S/c23-16-10-8-15(9-11-16)21(27)28-13-1-2-14-30-22-26-25-20(29-22)18-5-3-7-19-17(18)6-4-12-24-19/h3-12H,13-14H2
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140n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417151
PNG
(CHEMBL1270410)
Show SMILES O=C(OCC#CCSc1nnc(o1)-c1cccc2ccccc12)c1ccco1
Show InChI InChI=1S/C21H14N2O4S/c24-20(18-11-6-13-25-18)26-12-3-4-14-28-21-23-22-19(27-21)17-10-5-8-15-7-1-2-9-16(15)17/h1-2,5-11,13H,12,14H2
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170n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)
BDBM50303409
PNG
(4-amino-6-(diphenylamino)-1,3,5-triazine-2-carboni...)
Show SMILES Nc1nc(nc(n1)N(c1ccccc1)c1ccccc1)C#N
Show InChI InChI=1S/C16H12N6/c17-11-14-19-15(18)21-16(20-14)22(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10H,(H2,18,19,20,21)
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180n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Competitive inhibition of recombinant Trypanosoma cruzi cruzain by Lineweaver-Burk plot analysis


J Med Chem 53: 52-60 (2010)


Article DOI: 10.1021/jm901069a
BindingDB Entry DOI: 10.7270/Q2TX3FG5
More data for this
Ligand-Target Pair
Glucosylceramidase


(Homo sapiens (Human))
BDBM18434
PNG
(4-methyl-N-[4-methyl-2-(piperidin-1-yl)quinolin-6-...)
Show SMILES CC1CCC(CC1)C(=O)Nc1ccc2nc(cc(C)c2c1)N1CCCCC1 |(-13.5,6.68,;-12.12,6,;-10.84,6.85,;-9.46,6.17,;-9.36,4.63,;-10.64,3.78,;-12.02,4.46,;-8.03,3.86,;-8.03,2.32,;-6.69,4.63,;-5.36,3.86,;-5.36,2.32,;-4.03,1.55,;-2.69,2.32,;-1.36,1.55,;-.02,2.32,;-.02,3.86,;-1.36,4.63,;-1.36,6.17,;-2.69,3.86,;-4.03,4.63,;1.31,1.55,;1.31,.01,;2.64,-.76,;3.98,.01,;3.98,1.55,;2.64,2.32,)|
Show InChI InChI=1S/C23H31N3O/c1-16-6-8-18(9-7-16)23(27)24-19-10-11-21-20(15-19)17(2)14-22(25-21)26-12-4-3-5-13-26/h10-11,14-16,18H,3-9,12-13H2,1-2H3,(H,24,27)
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184 -37.9 452n/an/an/an/a5.921



NIH



Assay Description
Enzyme activity was determined as the production of fluorescent resorufin from the substrate. The fluorescence was measured (excitation 570 nm, emiss...


Proc Natl Acad Sci U S A 104: 13192-7 (2007)


Article DOI: 10.1073/pnas.0705637104
BindingDB Entry DOI: 10.7270/Q2V1232M
More data for this
Ligand-Target Pair
6-phospho-1-fructokinase


(Trypanosoma brucei)
BDBM50446088
PNG
(CHEMBL3108870)
Show SMILES Fc1ccc(CC(=O)Nc2ccc(cc2)S(=O)(=O)Nc2nncs2)cc1Cl
Show InChI InChI=1S/C16H12ClFN4O3S2/c17-13-7-10(1-6-14(13)18)8-15(23)20-11-2-4-12(5-3-11)27(24,25)22-16-21-19-9-26-16/h1-7,9H,8H2,(H,20,23)(H,21,22)
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240n/an/an/an/an/an/an/an/a



National Center for Advancing Translational Sciences

Curated by ChEMBL


Assay Description
Mixed type inhibition Trypanosoma brucei PFK using ATP as substrate by Line-weaver Burk plot analysis


ACS Med Chem Lett 5: 12-7 (2014)


BindingDB Entry DOI: 10.7270/Q2X34ZX7
More data for this
Ligand-Target Pair
Arachidonate 15-lipoxygenase


(Homo sapiens (Human))
BDBM50417173
PNG
(CHEMBL1270411)
Show SMILES O=C(OCC#CCSc1nnc(o1)-c1cccc2ccccc12)C1CC1
Show InChI InChI=1S/C20H16N2O3S/c23-19(15-10-11-15)24-12-3-4-13-26-20-22-21-18(25-20)17-9-5-7-14-6-1-2-8-16(14)17/h1-2,5-9,15H,10-13H2
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270n/an/an/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His6-tagged reticulocyte 15-lipoxygenase-1 catalytic site assessed as 15-HPETE formation by Michaelis-Menten equation ...


J Med Chem 53: 7392-404 (2010)


Article DOI: 10.1021/jm1008852
BindingDB Entry DOI: 10.7270/Q2SJ1KVW
More data for this
Ligand-Target Pair
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