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Compile Data Set for Download or QSAR

Found 40 hits with Last Name = 'wisastra' and Initial = 'r'   
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
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM50401193
PNG
(CHEMBL1934604)
Show SMILES CCCCCCCc1ccc(CCc2cc(O)cc(O)c2C(O)=O)cc1
Show InChI InChI=1S/C22H28O4/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-18-14-19(23)15-20(24)21(18)22(25)26/h8-11,14-15,23-24H,2-7,12-13H2,1H3,(H,25,26)
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9.80E+3n/an/an/an/an/an/an/an/a



Groningen Research Institute of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of soyabean lipoxygenase-1 assessed as inhibition constant for enzyme-inhibitor complex by Lineweaver-Burk plot


Bioorg Med Chem 20: 5027-32 (2012)


Article DOI: 10.1016/j.bmc.2012.06.019
BindingDB Entry DOI: 10.7270/Q20R9QJG
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM50401193
PNG
(CHEMBL1934604)
Show SMILES CCCCCCCc1ccc(CCc2cc(O)cc(O)c2C(O)=O)cc1
Show InChI InChI=1S/C22H28O4/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-18-14-19(23)15-20(24)21(18)22(25)26/h8-11,14-15,23-24H,2-7,12-13H2,1H3,(H,25,26)
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1.57E+4n/an/an/an/an/an/an/an/a



Groningen Research Institute of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of soyabean lipoxygenase-1 assessed as inhibition constant for enzyme-substrate-inhibitor complex by Lineweaver-Burk plot


Bioorg Med Chem 20: 5027-32 (2012)


Article DOI: 10.1016/j.bmc.2012.06.019
BindingDB Entry DOI: 10.7270/Q20R9QJG
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50444319
PNG
(CHEMBL3094153)
Show SMILES CC(C)CCCC(C)CCOc1ccc(COc2cccc(O)c2C([O-])=O)cc1
Show InChI InChI=1S/C24H32O5/c1-17(2)6-4-7-18(3)14-15-28-20-12-10-19(11-13-20)16-29-22-9-5-8-21(25)23(22)24(26)27/h5,8-13,17-18,25H,4,6-7,14-16H2,1-3H3,(H,26,27)/p-1
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7.03E+4n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Binding affinity to human 5-LOX using linoleic acid as substrate


Bioorg Med Chem 21: 7763-78 (2013)


Article DOI: 10.1016/j.bmc.2013.10.015
BindingDB Entry DOI: 10.7270/Q2HD7X3K
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50444319
PNG
(CHEMBL3094153)
Show SMILES CC(C)CCCC(C)CCOc1ccc(COc2cccc(O)c2C([O-])=O)cc1
Show InChI InChI=1S/C24H32O5/c1-17(2)6-4-7-18(3)14-15-28-20-12-10-19(11-13-20)16-29-22-9-5-8-21(25)23(22)24(26)27/h5,8-13,17-18,25H,4,6-7,14-16H2,1-3H3,(H,26,27)/p-1
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1.40E+5n/an/an/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Binding affinity to human 5-LOX-linoleic acid complex


Bioorg Med Chem 21: 7763-78 (2013)


Article DOI: 10.1016/j.bmc.2013.10.015
BindingDB Entry DOI: 10.7270/Q2HD7X3K
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50035507
PNG
(CHEMBL3355722)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1S/C23H37N5O5/c1-15(2)12-17(14-20(29)28-33)22(31)27-19(13-16-8-4-3-5-9-16)23(32)26-18(21(25)30)10-6-7-11-24/h3-5,8-9,15,17-19,33H,6-7,10-14,24H2,1-2H3,(H2,25,30)(H,26,32)(H,27,31)(H,28,29)/t17-,18+,19+/m1/s1
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n/an/a 2n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP12 catalytic domain Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate


Bioorg Med Chem 23: 192-202 (2014)


Article DOI: 10.1016/j.bmc.2014.11.013
BindingDB Entry DOI: 10.7270/Q26Q1ZVW
More data for this
Ligand-Target Pair
Matrix metalloproteinase-17


(Homo sapiens (Human))
BDBM50035507
PNG
(CHEMBL3355722)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1S/C23H37N5O5/c1-15(2)12-17(14-20(29)28-33)22(31)27-19(13-16-8-4-3-5-9-16)23(32)26-18(21(25)30)10-6-7-11-24/h3-5,8-9,15,17-19,33H,6-7,10-14,24H2,1-2H3,(H2,25,30)(H,26,32)(H,27,31)(H,28,29)/t17-,18+,19+/m1/s1
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n/an/a 5.70n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ADAM17 using Mca-PLAQAV-Dpa-RSSSR-NH2


Bioorg Med Chem 23: 192-202 (2014)


Article DOI: 10.1016/j.bmc.2014.11.013
BindingDB Entry DOI: 10.7270/Q26Q1ZVW
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50035507
PNG
(CHEMBL3355722)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1S/C23H37N5O5/c1-15(2)12-17(14-20(29)28-33)22(31)27-19(13-16-8-4-3-5-9-16)23(32)26-18(21(25)30)10-6-7-11-24/h3-5,8-9,15,17-19,33H,6-7,10-14,24H2,1-2H3,(H2,25,30)(H,26,32)(H,27,31)(H,28,29)/t17-,18+,19+/m1/s1
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n/an/a 7.40n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate


Bioorg Med Chem 23: 192-202 (2014)


Article DOI: 10.1016/j.bmc.2014.11.013
BindingDB Entry DOI: 10.7270/Q26Q1ZVW
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50035475
PNG
(CHEMBL3355723)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O |r|
Show InChI InChI=1S/C30H40FN5O6/c1-19(2)16-22(18-26(37)36-42)29(40)35-25(17-20-8-4-3-5-9-20)30(41)34-24(27(32)38)10-6-7-15-33-28(39)21-11-13-23(31)14-12-21/h3-5,8-9,11-14,19,22,24-25,42H,6-7,10,15-18H2,1-2H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t22-,24+,25+/m1/s1
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n/an/a 13n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate


Bioorg Med Chem 23: 192-202 (2014)


Article DOI: 10.1016/j.bmc.2014.11.013
BindingDB Entry DOI: 10.7270/Q26Q1ZVW
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50035507
PNG
(CHEMBL3355722)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O |r|
Show InChI InChI=1S/C23H37N5O5/c1-15(2)12-17(14-20(29)28-33)22(31)27-19(13-16-8-4-3-5-9-16)23(32)26-18(21(25)30)10-6-7-11-24/h3-5,8-9,15,17-19,33H,6-7,10-14,24H2,1-2H3,(H2,25,30)(H,26,32)(H,27,31)(H,28,29)/t17-,18+,19+/m1/s1
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n/an/a 20n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate


Bioorg Med Chem 23: 192-202 (2014)


Article DOI: 10.1016/j.bmc.2014.11.013
BindingDB Entry DOI: 10.7270/Q26Q1ZVW
More data for this
Ligand-Target Pair
Matrix metalloproteinase-17


(Homo sapiens (Human))
BDBM50035475
PNG
(CHEMBL3355723)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O |r|
Show InChI InChI=1S/C30H40FN5O6/c1-19(2)16-22(18-26(37)36-42)29(40)35-25(17-20-8-4-3-5-9-20)30(41)34-24(27(32)38)10-6-7-15-33-28(39)21-11-13-23(31)14-12-21/h3-5,8-9,11-14,19,22,24-25,42H,6-7,10,15-18H2,1-2H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t22-,24+,25+/m1/s1
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n/an/a 25n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ADAM17 using Mca-PLAQAV-Dpa-RSSSR-NH2


Bioorg Med Chem 23: 192-202 (2014)


Article DOI: 10.1016/j.bmc.2014.11.013
BindingDB Entry DOI: 10.7270/Q26Q1ZVW
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50035475
PNG
(CHEMBL3355723)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O |r|
Show InChI InChI=1S/C30H40FN5O6/c1-19(2)16-22(18-26(37)36-42)29(40)35-25(17-20-8-4-3-5-9-20)30(41)34-24(27(32)38)10-6-7-15-33-28(39)21-11-13-23(31)14-12-21/h3-5,8-9,11-14,19,22,24-25,42H,6-7,10,15-18H2,1-2H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t22-,24+,25+/m1/s1
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n/an/a 32n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate


Bioorg Med Chem 23: 192-202 (2014)


Article DOI: 10.1016/j.bmc.2014.11.013
BindingDB Entry DOI: 10.7270/Q26Q1ZVW
More data for this
Ligand-Target Pair
Macrophage metalloelastase


(Homo sapiens (Human))
BDBM50035475
PNG
(CHEMBL3355723)
Show SMILES CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O |r|
Show InChI InChI=1S/C30H40FN5O6/c1-19(2)16-22(18-26(37)36-42)29(40)35-25(17-20-8-4-3-5-9-20)30(41)34-24(27(32)38)10-6-7-15-33-28(39)21-11-13-23(31)14-12-21/h3-5,8-9,11-14,19,22,24-25,42H,6-7,10,15-18H2,1-2H3,(H2,32,38)(H,33,39)(H,34,41)(H,35,40)(H,36,37)/t22-,24+,25+/m1/s1
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n/an/a 138n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP12 catalytic domain Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate


Bioorg Med Chem 23: 192-202 (2014)


Article DOI: 10.1016/j.bmc.2014.11.013
BindingDB Entry DOI: 10.7270/Q26Q1ZVW
More data for this
Ligand-Target Pair
Polyunsaturated fatty acid 5-lipoxygenase


(Homo sapiens (Human))
BDBM50000541
PNG
((+-)-1-(1-Benzo[b]thien-2-ylethyl)-1-hydroxyurea |...)
Show SMILES CC(N(O)C(N)=O)c1cc2ccccc2s1
Show InChI InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)
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n/an/a 500n/an/an/an/an/an/a



Groningen Research Institute of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of 5-LOX


Bioorg Med Chem 20: 5027-32 (2012)


Article DOI: 10.1016/j.bmc.2012.06.019
BindingDB Entry DOI: 10.7270/Q20R9QJG
More data for this
Ligand-Target Pair
72 kDa type IV collagenase


(Homo sapiens (Human))
BDBM50035472
PNG
(CHEMBL3355724)
Show SMILES CC(C)C[C@H](CC(=O)NOC(=O)c1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O |r|
Show InChI InChI=1S/C37H43F2N5O7/c1-23(2)20-27(22-32(45)44-51-37(50)26-13-17-29(39)18-14-26)35(48)43-31(21-24-8-4-3-5-9-24)36(49)42-30(33(40)46)10-6-7-19-41-34(47)25-11-15-28(38)16-12-25/h3-5,8-9,11-18,23,27,30-31H,6-7,10,19-22H2,1-2H3,(H2,40,46)(H,41,47)(H,42,49)(H,43,48)(H,44,45)/t27-,30+,31+/m1/s1
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n/an/a 1.45E+3n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP2 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate


Bioorg Med Chem 23: 192-202 (2014)


Article DOI: 10.1016/j.bmc.2014.11.013
BindingDB Entry DOI: 10.7270/Q26Q1ZVW
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247839
PNG
(CHEMBL447612 | methyl 3-(5-chloro-3-oxoisothiazol-...)
Show SMILES COC(=O)CCn1sc(Cl)cc1=O
Show InChI InChI=1S/C7H8ClNO3S/c1-12-7(11)2-3-9-6(10)4-5(8)13-9/h4H,2-3H2,1H3
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n/an/a 1.80E+3n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247843
PNG
(CHEMBL510872 | Ethyl 3-(5-chloro-3-oxoisothiazol-2...)
Show SMILES CCOC(=O)CCn1sc(Cl)cc1=O
Show InChI InChI=1S/C8H10ClNO3S/c1-2-13-8(12)3-4-10-7(11)5-6(9)14-10/h5H,2-4H2,1H3
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n/an/a 2.00E+3n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Matrix metalloproteinase-9


(Homo sapiens (Human))
BDBM50035472
PNG
(CHEMBL3355724)
Show SMILES CC(C)C[C@H](CC(=O)NOC(=O)c1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O |r|
Show InChI InChI=1S/C37H43F2N5O7/c1-23(2)20-27(22-32(45)44-51-37(50)26-13-17-29(39)18-14-26)35(48)43-31(21-24-8-4-3-5-9-24)36(49)42-30(33(40)46)10-6-7-19-41-34(47)25-11-15-28(38)16-12-25/h3-5,8-9,11-18,23,27,30-31H,6-7,10,19-22H2,1-2H3,(H2,40,46)(H,41,47)(H,42,49)(H,43,48)(H,44,45)/t27-,30+,31+/m1/s1
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n/an/a 2.42E+3n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MMP9 catalytic domain using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 fluorogenic substrate


Bioorg Med Chem 23: 192-202 (2014)


Article DOI: 10.1016/j.bmc.2014.11.013
BindingDB Entry DOI: 10.7270/Q26Q1ZVW
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247840
PNG
(CHEMBL489116 | Methyl 4-(5-chloro-3-oxoisothiazol-...)
Show SMILES COC(=O)CCCn1sc(Cl)cc1=O
Show InChI InChI=1S/C8H10ClNO3S/c1-13-8(12)3-2-4-10-7(11)5-6(9)14-10/h5H,2-4H2,1H3
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247844
PNG
(5-Chloro-2-(3-chloro-4-fluorophenyl)isothiazol-3(2...)
Show SMILES Fc1ccc(cc1Cl)-n1sc(Cl)cc1=O
Show InChI InChI=1S/C9H4Cl2FNOS/c10-6-3-5(1-2-7(6)12)13-9(14)4-8(11)15-13/h1-4H
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n/an/a 2.50E+3n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247845
PNG
(Benzyl [2-(5-chloro-3-oxoisothiazol-2(3H)-yl)ethyl...)
Show SMILES Clc1cc(=O)n(CCNC(=O)OCc2ccccc2)s1
Show InChI InChI=1S/C13H13ClN2O3S/c14-11-8-12(17)16(20-11)7-6-15-13(18)19-9-10-4-2-1-3-5-10/h1-5,8H,6-7,9H2,(H,15,18)
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n/an/a 2.60E+3n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247841
PNG
(CHEMBL443133 | Methyl 4-(5-chloro-3-oxoisothiazol-...)
Show SMILES COC(=O)CCCCn1sc(Cl)cc1=O
Show InChI InChI=1S/C9H12ClNO3S/c1-14-9(13)4-2-3-5-11-8(12)6-7(10)15-11/h6H,2-5H2,1H3
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n/an/a 2.80E+3n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247837
PNG
(5-Chloro-2-pentylisothiazol-3(2H)-one | CHEMBL4891...)
Show SMILES CCCCCn1sc(Cl)cc1=O
Show InChI InChI=1S/C8H12ClNOS/c1-2-3-4-5-10-8(11)6-7(9)12-10/h6H,2-5H2,1H3
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247838
PNG
(CHEMBL466866 | Methyl 2-(5-chloro-3-oxoisothiazol-...)
Show SMILES COC(=O)Cn1sc(Cl)cc1=O
Show InChI InChI=1S/C6H6ClNO3S/c1-11-6(10)3-8-5(9)2-4(7)12-8/h2H,3H2,1H3
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n/an/a 2.90E+3n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247820
PNG
(5-Chloro-2-ethylisothiazol-3(2H)-one | CHEMBL46147...)
Show SMILES CCn1sc(Cl)cc1=O
Show InChI InChI=1S/C5H6ClNOS/c1-2-7-5(8)3-4(6)9-7/h3H,2H2,1H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247842
PNG
(CHEMBL442599 | Methyl 6-(5-chloro-3-oxoisothiazol-...)
Show SMILES COC(=O)CCCCCn1sc(Cl)cc1=O
Show InChI InChI=1S/C10H14ClNO3S/c1-15-10(14)5-3-2-4-6-12-9(13)7-8(11)16-12/h7H,2-6H2,1H3
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n/an/a 3.20E+3n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Matrix metalloproteinase-17


(Homo sapiens (Human))
BDBM50035472
PNG
(CHEMBL3355724)
Show SMILES CC(C)C[C@H](CC(=O)NOC(=O)c1ccc(F)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCNC(=O)c1ccc(F)cc1)C(N)=O |r|
Show InChI InChI=1S/C37H43F2N5O7/c1-23(2)20-27(22-32(45)44-51-37(50)26-13-17-29(39)18-14-26)35(48)43-31(21-24-8-4-3-5-9-24)36(49)42-30(33(40)46)10-6-7-19-41-34(47)25-11-15-28(38)16-12-25/h3-5,8-9,11-18,23,27,30-31H,6-7,10,19-22H2,1-2H3,(H2,40,46)(H,41,47)(H,42,49)(H,43,48)(H,44,45)/t27-,30+,31+/m1/s1
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n/an/a 3.26E+3n/an/an/an/an/an/a



University Medical Center Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant ADAM17 using Mca-PLAQAV-Dpa-RSSSR-NH2


Bioorg Med Chem 23: 192-202 (2014)


Article DOI: 10.1016/j.bmc.2014.11.013
BindingDB Entry DOI: 10.7270/Q26Q1ZVW
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247868
PNG
(2-(3-Chloro-4-fluorophenyl)isothiazol-3(2H)-one | ...)
Show SMILES Fc1ccc(cc1Cl)-n1sccc1=O
Show InChI InChI=1S/C9H5ClFNOS/c10-7-5-6(1-2-8(7)11)12-9(13)3-4-14-12/h1-5H
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n/an/a 4.20E+3n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247871
PNG
(CHEMBL521965 | Methyl 3-[4-{[(benzyloxy)carbonyl]a...)
Show SMILES COC(=O)CCn1sc(Cl)c(NC(=O)OCc2ccccc2)c1=O
Show InChI InChI=1S/C15H15ClN2O5S/c1-22-11(19)7-8-18-14(20)12(13(16)24-18)17-15(21)23-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,17,21)
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n/an/a 4.90E+3n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247869
PNG
(CHEMBL509992 | methyl 3-(5-chloro-1-oxido-3-oxoiso...)
Show SMILES COC(=O)CCn1c(=O)cc(Cl)s1=O
Show InChI InChI=1S/C7H8ClNO4S/c1-13-7(11)2-3-9-6(10)4-5(8)14(9)12/h4H,2-3H2,1H3
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n/an/a 5.60E+3n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247867
PNG
(CHEMBL500338 | methyl 6-(3-oxoisothiazol-2(3H)-yl)...)
Show SMILES COC(=O)CCCCCn1sccc1=O
Show InChI InChI=1S/C10H15NO3S/c1-14-10(13)5-3-2-4-7-11-9(12)6-8-15-11/h6,8H,2-5,7H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247866
PNG
(CHEMBL491669 | Methyl 4-(3-oxoisothiazol-2(3H)-yl)...)
Show SMILES COC(=O)CCCn1sccc1=O
Show InChI InChI=1S/C8H11NO3S/c1-12-8(11)3-2-5-9-7(10)4-6-13-9/h4,6H,2-3,5H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247865
PNG
(CHEMBL450644 | Methyl 3-(3-oxoisothiazol-2(3H)-yl)...)
Show SMILES COC(=O)CCn1sccc1=O
Show InChI InChI=1S/C7H9NO3S/c1-11-7(10)2-4-8-6(9)3-5-12-8/h3,5H,2,4H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247864
PNG
(2-pentylisothiazol-3(2H)-one | CHEMBL491668)
Show SMILES CCCCCn1sccc1=O
Show InChI InChI=1S/C8H13NOS/c1-2-3-4-6-9-8(10)5-7-11-9/h5,7H,2-4,6H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247870
PNG
(CHEMBL491670 | Methyl 3-[(5-chloroisothiazol-3-yl)...)
Show SMILES COC(=O)CCNc1cc(Cl)sn1
Show InChI InChI=1S/C7H9ClN2O2S/c1-12-7(11)2-3-9-6-4-5(8)13-10-6/h4H,2-3H2,1H3,(H,9,10)
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT2B


(Homo sapiens (Human))
BDBM50247846
PNG
(2-Ethylisothiazol-3(2H)-one | CHEMBL490685)
Show SMILES CCn1sccc1=O
Show InChI InChI=1S/C5H7NOS/c1-2-6-5(7)3-4-8-6/h3-4H,2H2,1H3
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n/an/a>1.00E+4n/an/an/an/an/an/a



University of Groningen

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HAT PCAF


Bioorg Med Chem 17: 460-6 (2009)


Article DOI: 10.1016/j.bmc.2008.12.008
BindingDB Entry DOI: 10.7270/Q2BC3ZDM
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM50401193
PNG
(CHEMBL1934604)
Show SMILES CCCCCCCc1ccc(CCc2cc(O)cc(O)c2C(O)=O)cc1
Show InChI InChI=1S/C22H28O4/c1-2-3-4-5-6-7-16-8-10-17(11-9-16)12-13-18-14-19(23)15-20(24)21(18)22(25)26/h8-11,14-15,23-24H,2-7,12-13H2,1H3,(H,25,26)
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n/an/a 1.11E+4n/an/an/an/an/an/a



Groningen Research Institute of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of soyabean lipoxygenase-1 assessed as formation of 13-HPOD from linolenic acid preincubated for 10 mins measured by real-time spectrophot...


Bioorg Med Chem 20: 5027-32 (2012)


Article DOI: 10.1016/j.bmc.2012.06.019
BindingDB Entry DOI: 10.7270/Q20R9QJG
More data for this
Ligand-Target Pair
Probable linoleate 9S-lipoxygenase 5


(Solanum tuberosum)
BDBM50240436
PNG
(2-Hydroxy-6-pentadecyl-benzoic acid | 2-hydroxy-6-...)
Show SMILES CCCCCCCCCCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
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n/an/a 4.30E+4n/an/an/an/an/an/a



Groningen Research Institute of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of potato 5-lipoxygenase assessed as residual activity preincubated for 10 mins measured by real-time spectrophotometric analysis


Bioorg Med Chem 20: 5027-32 (2012)


Article DOI: 10.1016/j.bmc.2012.06.019
BindingDB Entry DOI: 10.7270/Q20R9QJG
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM50240436
PNG
(2-Hydroxy-6-pentadecyl-benzoic acid | 2-hydroxy-6-...)
Show SMILES CCCCCCCCCCCCCCCc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-17-15-18-20(23)21(19)22(24)25/h15,17-18,23H,2-14,16H2,1H3,(H,24,25)
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n/an/a 5.19E+4n/an/an/an/an/an/a



Groningen Research Institute of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of soyabean lipoxygenase-1 assessed as formation of 13-HPOD from linolenic acid preincubated for 10 mins measured by real-time spectrophot...


Bioorg Med Chem 20: 5027-32 (2012)


Article DOI: 10.1016/j.bmc.2012.06.019
BindingDB Entry DOI: 10.7270/Q20R9QJG
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM50401192
PNG
(CHEMBL418973)
Show SMILES CCCCCCCCCCCCCCOc1cccc(O)c1C(O)=O
Show InChI InChI=1S/C21H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-25-19-16-14-15-18(22)20(19)21(23)24/h14-16,22H,2-13,17H2,1H3,(H,23,24)
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Article
PubMed
n/an/a 5.54E+4n/an/an/an/an/an/a



Groningen Research Institute of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of soyabean lipoxygenase-1 assessed as formation of 13-HPOD from linolenic acid preincubated for 10 mins measured by real-time spectrophot...


Bioorg Med Chem 20: 5027-32 (2012)


Article DOI: 10.1016/j.bmc.2012.06.019
BindingDB Entry DOI: 10.7270/Q20R9QJG
More data for this
Ligand-Target Pair
Seed linoleate 13S-lipoxygenase-1


(Glycine max (soybean))
BDBM50401191
PNG
(CHEMBL2206368)
Show SMILES OC(=O)c1c(O)cc(O)cc1CCc1ccc(Cc2nc3ccccc3o2)cc1
Show InChI InChI=1S/C23H19NO5/c25-17-12-16(22(23(27)28)19(26)13-17)10-9-14-5-7-15(8-6-14)11-21-24-18-3-1-2-4-20(18)29-21/h1-8,12-13,25-26H,9-11H2,(H,27,28)
PDB
MMDB

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UniProtKB/SwissProt

B.MOAD
GoogleScholar
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 5.85E+4n/an/an/an/an/an/a



Groningen Research Institute of Pharmacy

Curated by ChEMBL


Assay Description
Inhibition of soyabean lipoxygenase-1 assessed as formation of 13-HPOD from linolenic acid preincubated for 10 mins measured by real-time spectrophot...


Bioorg Med Chem 20: 5027-32 (2012)


Article DOI: 10.1016/j.bmc.2012.06.019
BindingDB Entry DOI: 10.7270/Q20R9QJG
More data for this
Ligand-Target Pair