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Compile Data Set for Download or QSAR

Found 65 hits with Last Name = 'hutton' and Initial = 'ca'   
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
Proteasome subunit beta type-5


(Homo sapiens (Human))
BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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0.130n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human 20S constitutive proteasome beta 5 subunit assessed as equilibrium constant using fluorogenic peptide Ac-WLA-AMC as substra...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-2


(Homo sapiens (Human))
BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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487n/an/an/an/an/an/an/an/a


TBA

Assay Description
Binding affinity to human 20S constitutive proteasome beta 2 subunit assessed as equilibrium constant using fluorogenic peptide Ac-WLR-AMC as substra...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
4-hydroxy-tetrahydrodipicolinate synthase


(Escherichia coli (strain K12))
BDBM19472
PNG
(2-oxoacetic acid | Glyoxylate | Oxoethanoic acid |...)
Show SMILES OC(=O)C=O
Show InChI InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)
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1.60E+4n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DHDPS


Bioorg Med Chem 16: 9975-83 (2008)


Article DOI: 10.1016/j.bmc.2008.10.026
BindingDB Entry DOI: 10.7270/Q2FN1748
More data for this
Ligand-Target Pair
4-hydroxy-tetrahydrodipicolinate synthase


(Bacillus subtilis)
BDBM50273973
PNG
(2,6-dioxoheptanedioic acid | CHEMBL451265)
Show SMILES OC(=O)C(=O)CCCC(=O)C(O)=O
Show InChI InChI=1S/C7H8O6/c8-4(6(10)11)2-1-3-5(9)7(12)13/h1-3H2,(H,10,11)(H,12,13)
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1.60E+5n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of Bacillus subtilis DHDPS


Bioorg Med Chem 16: 9975-83 (2008)


Article DOI: 10.1016/j.bmc.2008.10.026
BindingDB Entry DOI: 10.7270/Q2FN1748
More data for this
Ligand-Target Pair
4-hydroxy-tetrahydrodipicolinate synthase


(Escherichia coli (strain K12))
BDBM50160721
PNG
(2-Oxo-heptanedioic acid | 2-oxoheptanedioic acid |...)
Show SMILES OC(=O)CCCCC(=O)C(O)=O
Show InChI InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)
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1.70E+5n/an/an/an/an/an/an/an/a



University of Sydney

Curated by ChEMBL


Assay Description
Binding affinity for Escherichia coli dihydrodipicolinate synthase


Bioorg Med Chem Lett 15: 995-8 (2005)


Article DOI: 10.1016/j.bmcl.2004.12.043
BindingDB Entry DOI: 10.7270/Q26M36BS
More data for this
Ligand-Target Pair
4-hydroxy-2-oxoglutarate aldolase, mitochondrial


(Homo sapiens (Human))
BDBM50229870
PNG
(4-oxo-1,4-dihydropyridine-2,6-dicarboxylic acid | ...)
Show SMILES OC(=O)c1cc(O)cc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO5/c9-3-1-4(6(10)11)8-5(2-3)7(12)13/h1-2H,(H,8,9)(H,10,11)(H,12,13)
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1.70E+5n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of dihydrodipicolinate synthase


Bioorg Med Chem Lett 18: 460-3 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.108
BindingDB Entry DOI: 10.7270/Q2QZ29QP
More data for this
Ligand-Target Pair
4-hydroxy-2-oxoglutarate aldolase, mitochondrial


(Homo sapiens (Human))
BDBM50160721
PNG
(2-Oxo-heptanedioic acid | 2-oxoheptanedioic acid |...)
Show SMILES OC(=O)CCCCC(=O)C(O)=O
Show InChI InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)
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1.70E+5n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of dihydrodipicolinate synthase


Bioorg Med Chem Lett 18: 460-3 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.108
BindingDB Entry DOI: 10.7270/Q2QZ29QP
More data for this
Ligand-Target Pair
4-hydroxy-tetrahydrodipicolinate synthase


(Escherichia coli (strain K12))
BDBM50160721
PNG
(2-Oxo-heptanedioic acid | 2-oxoheptanedioic acid |...)
Show SMILES OC(=O)CCCCC(=O)C(O)=O
Show InChI InChI=1S/C7H10O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-4H2,(H,9,10)(H,11,12)
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1.70E+5n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DHDPS


Bioorg Med Chem 16: 9975-83 (2008)


Article DOI: 10.1016/j.bmc.2008.10.026
BindingDB Entry DOI: 10.7270/Q2FN1748
More data for this
Ligand-Target Pair
4-hydroxy-tetrahydrodipicolinate synthase


(Escherichia coli (strain K12))
BDBM50273974
PNG
(3-fluoro-2-oxopropanoate)
Show SMILES [O-]C(=O)C(=O)CF
Show InChI InChI=1S/C3H3FO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)/p-1
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2.20E+5n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DHDPS


Bioorg Med Chem 16: 9975-83 (2008)


Article DOI: 10.1016/j.bmc.2008.10.026
BindingDB Entry DOI: 10.7270/Q2FN1748
More data for this
Ligand-Target Pair
4-hydroxy-2-oxoglutarate aldolase, mitochondrial


(Homo sapiens (Human))
BDBM50411597
PNG
(CHEMBL403480)
Show SMILES COC(=O)C(N=O)c1cccc(c1)C(N=O)C(=O)OC
Show InChI InChI=1S/C12H12N2O6/c1-19-11(15)9(13-17)7-4-3-5-8(6-7)10(14-18)12(16)20-2/h3-6,9-10H,1-2H3
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3.30E+5n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of dihydrodipicolinate synthase


Bioorg Med Chem Lett 18: 460-3 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.108
BindingDB Entry DOI: 10.7270/Q2QZ29QP
More data for this
Ligand-Target Pair
4-hydroxy-tetrahydrodipicolinate synthase


(Escherichia coli (strain K12))
BDBM50273976
PNG
(2-oxopentanoate | 2-oxovalerate | alpha-ketovalera...)
Show SMILES CCCC(=O)C([O-])=O
Show InChI InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8)/p-1
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7.00E+5n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DHDPS


Bioorg Med Chem 16: 9975-83 (2008)


Article DOI: 10.1016/j.bmc.2008.10.026
BindingDB Entry DOI: 10.7270/Q2FN1748
More data for this
Ligand-Target Pair
4-hydroxy-tetrahydrodipicolinate synthase


(Escherichia coli (strain K12))
BDBM50273975
PNG
(2-ketobutyrate | 2-oxobutanate | 2-oxobutanoate | ...)
Show SMILES CCC(=O)C([O-])=O
Show InChI InChI=1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7)/p-1
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8.30E+5n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli DHDPS


Bioorg Med Chem 16: 9975-83 (2008)


Article DOI: 10.1016/j.bmc.2008.10.026
BindingDB Entry DOI: 10.7270/Q2FN1748
More data for this
Ligand-Target Pair
4-hydroxy-tetrahydrodipicolinate synthase


(Escherichia coli (strain K12))
BDBM50412477
PNG
(CHEMBL456159)
Show SMILES OC(=O)\C=C\C(=O)\C=C\C(O)=O
Show InChI InChI=1S/C7H6O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1-4H,(H,9,10)(H,11,12)/b3-1+,4-2+
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1.63E+6n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli recombinant DHDPS overexpressed with DHDPR assessed as residual activity by modified coupled assay


Bioorg Med Chem 16: 9975-83 (2008)


Article DOI: 10.1016/j.bmc.2008.10.026
BindingDB Entry DOI: 10.7270/Q2FN1748
More data for this
Ligand-Target Pair
4-hydroxy-2-oxoglutarate aldolase, mitochondrial


(Homo sapiens (Human))
BDBM50411596
PNG
(CHEMBL253062)
Show SMILES OC(=O)C(=O)c1cccc(c1)C(=O)C(O)=O
Show InChI InChI=1S/C10H6O6/c11-7(9(13)14)5-2-1-3-6(4-5)8(12)10(15)16/h1-4H,(H,13,14)(H,15,16)
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2.96E+6n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of dihydrodipicolinate synthase


Bioorg Med Chem Lett 18: 460-3 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.108
BindingDB Entry DOI: 10.7270/Q2QZ29QP
More data for this
Ligand-Target Pair
4-hydroxy-tetrahydrodipicolinate synthase


(Escherichia coli (strain K12))
BDBM50412479
PNG
(CHEMBL456197)
Show SMILES CCOC(=O)\C=C\C(=O)\C=C\C(=O)OCC
Show InChI InChI=1S/C11H14O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h5-8H,3-4H2,1-2H3/b7-5+,8-6+
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4.95E+6n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli recombinant DHDPS overexpressed with DHDPR assessed as residual activity by modified coupled assay


Bioorg Med Chem 16: 9975-83 (2008)


Article DOI: 10.1016/j.bmc.2008.10.026
BindingDB Entry DOI: 10.7270/Q2FN1748
More data for this
Ligand-Target Pair
4-hydroxy-tetrahydrodipicolinate synthase


(Escherichia coli (strain K12))
BDBM50412478
PNG
(CHEMBL178492)
Show SMILES CCOC(=O)CCC(=O)C=CC(=O)OCC |w:9.8|
Show InChI InChI=1S/C11H16O5/c1-3-15-10(13)7-5-9(12)6-8-11(14)16-4-2/h5,7H,3-4,6,8H2,1-2H3
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1.09E+7n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli recombinant DHDPS overexpressed with DHDPR assessed as residual activity by modified coupled assay


Bioorg Med Chem 16: 9975-83 (2008)


Article DOI: 10.1016/j.bmc.2008.10.026
BindingDB Entry DOI: 10.7270/Q2FN1748
More data for this
Ligand-Target Pair
4-hydroxy-2-oxoglutarate aldolase, mitochondrial


(Homo sapiens (Human))
BDBM26116
PNG
(CHEMBL284104 | Dipicolinate | pyridine carboxylate...)
Show SMILES OC(=O)c1cccc(n1)C(O)=O
Show InChI InChI=1S/C7H5NO4/c9-6(10)4-2-1-3-5(8-4)7(11)12/h1-3H,(H,9,10)(H,11,12)
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1.10E+7n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of dihydrodipicolinate synthase


Bioorg Med Chem Lett 18: 460-3 (2008)


Article DOI: 10.1016/j.bmcl.2007.11.108
BindingDB Entry DOI: 10.7270/Q2QZ29QP
More data for this
Ligand-Target Pair
4-hydroxy-tetrahydrodipicolinate synthase


(Escherichia coli (strain K12))
BDBM50412480
PNG
(CHEMBL458071)
Show SMILES OC(=O)CCC(=O)C=CC(O)=O |w:7.6|
Show InChI InChI=1S/C7H8O5/c8-5(1-3-6(9)10)2-4-7(11)12/h1,3H,2,4H2,(H,9,10)(H,11,12)
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3.24E+7n/an/an/an/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Inhibition of Escherichia coli recombinant DHDPS overexpressed with DHDPR assessed as residual activity by modified coupled assay


Bioorg Med Chem 16: 9975-83 (2008)


Article DOI: 10.1016/j.bmc.2008.10.026
BindingDB Entry DOI: 10.7270/Q2FN1748
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))
BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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n/an/a 1.30n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presence of P...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))
BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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n/an/a 1.40n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presen...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 2n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presence of P...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))
BDBM50550642
PNG
(CHEMBL4787081)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)B(O)O |r|
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presence of P...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-9


(Homo sapiens (Human))
BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence of PA2...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-9


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 5n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence of PA2...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 6n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presen...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proteasome subunit beta type-9


(Homo sapiens (Human))
BDBM50550640
PNG
(CHEMBL4749043)
Show SMILES C[C@H](NC(=O)[C@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)B(O)O |r|
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n/an/a 8n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence of PA2...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))
BDBM50550642
PNG
(CHEMBL4787081)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)B(O)O |r|
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n/an/a 9n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presen...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-9


(Homo sapiens (Human))
BDBM50550641
PNG
(CHEMBL4781914)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)B(O)O |r|
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n/an/a 13n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence of PA2...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))
BDBM50550640
PNG
(CHEMBL4749043)
Show SMILES C[C@H](NC(=O)[C@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)B(O)O |r|
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n/an/a 28n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presence of P...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-9


(Homo sapiens (Human))
BDBM50550642
PNG
(CHEMBL4787081)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)B(O)O |r|
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n/an/a 29n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence of PA2...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-1


(Homo sapiens (Human))
BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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n/an/a 52n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Homo sapiens (Human))
BDBM50550641
PNG
(CHEMBL4781914)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)B(O)O |r|
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n/an/a 63n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presence of P...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-1


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 90n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proteasome subunit beta type-5


(Homo sapiens (Human))
BDBM50550641
PNG
(CHEMBL4781914)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)B(O)O |r|
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n/an/a 97n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presen...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-10


(Homo sapiens (Human))
BDBM50550642
PNG
(CHEMBL4787081)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)B(O)O |r|
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n/an/a 130n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of PA28al...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-5


(Homo sapiens (Human))
BDBM50550640
PNG
(CHEMBL4749043)
Show SMILES C[C@H](NC(=O)[C@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)B(O)O |r|
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n/an/a 220n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 5 subunit chymotrypsin-like activity using fluorogenic peptide Ac-WLA-AMC as substrate in presen...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-10


(Homo sapiens (Human))
BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
PDB

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n/an/a 300n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of PA28al...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-1


(Homo sapiens (Human))
BDBM50550641
PNG
(CHEMBL4781914)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)B(O)O |r|
PDB
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n/an/a 320n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-2


(Homo sapiens (Human))
BDBM50550642
PNG
(CHEMBL4787081)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)B(O)O |r|
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n/an/a 440n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-10


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 540n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of PA28al...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-2


(Homo sapiens (Human))
BDBM50550643
PNG
(CHEMBL4749207)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)Cc1ccc(O)cc1)B(O)O |r|
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n/an/a 680n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-2


(Homo sapiens (Human))
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r|
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proteasome subunit beta type-1


(Homo sapiens (Human))
BDBM50550642
PNG
(CHEMBL4787081)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)B(O)O |r|
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n/an/a 1.60E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-1


(Homo sapiens (Human))
BDBM50550640
PNG
(CHEMBL4749043)
Show SMILES C[C@H](NC(=O)[C@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)B(O)O |r|
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n/an/a 3.40E+3n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 1 subunit caspase-like activity using fluorogenic peptide Ac-nLPnLD-AMC as substrate in presence...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-2


(Homo sapiens (Human))
BDBM50550640
PNG
(CHEMBL4749043)
Show SMILES C[C@H](NC(=O)[C@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)B(O)O |r|
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-2


(Homo sapiens (Human))
BDBM50550641
PNG
(CHEMBL4781914)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)B(O)O |r|
PDB
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S constitutive proteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-10


(Homo sapiens (Human))
BDBM50550641
PNG
(CHEMBL4781914)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(C)=O)B(O)O |r|
PDB

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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of PA28al...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Proteasome subunit beta type-10


(Homo sapiens (Human))
BDBM50550640
PNG
(CHEMBL4749043)
Show SMILES C[C@H](NC(=O)[C@H]1CCCN1C(C)=O)C(=O)N[C@@H](Cc1ccccc1)B(O)O |r|
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n/an/a>1.00E+4n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S immunoproteasome beta 2 subunit trypsin-like activity using fluorogenic peptide Ac-WLR-AMC as substrate in presence of PA28al...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.8b01161
BindingDB Entry DOI: 10.7270/Q2K077W3
More data for this
Ligand-Target Pair
Mycocyclosin synthase


(Mycobacterium tuberculosis)
BDBM50505738
PNG
(CHEMBL4565125)
Show SMILES Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(O)c(Br)c3)NC2=O)cc1 |r|
Show InChI InChI=1S/C18H17BrN2O4/c19-13-7-11(3-6-16(13)23)9-15-18(25)20-14(17(24)21-15)8-10-1-4-12(22)5-2-10/h1-7,14-15,22-23H,8-9H2,(H,20,25)(H,21,24)/t14-,15-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
PDB
UniChem
PDB
Article
PubMed
n/an/an/a 460n/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis His6-tagged CYP121 by UV-visible scanning spectrophotometric analysis


J Med Chem 62: 9792-9805 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01199
BindingDB Entry DOI: 10.7270/Q2BK1GPQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Mycocyclosin synthase


(Mycobacterium tuberculosis)
BDBM50505724
PNG
(CHEMBL4556539)
Show SMILES COc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccc(OC)cc3)NC2=O)cc1 |r|
Show InChI InChI=1S/C20H22N2O4/c1-25-15-7-3-13(4-8-15)11-17-19(23)22-18(20(24)21-17)12-14-5-9-16(26-2)10-6-14/h3-10,17-18H,11-12H2,1-2H3,(H,21,24)(H,22,23)/t17-,18-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/an/a 2.94E+4n/an/an/an/an/a



University of Melbourne

Curated by ChEMBL


Assay Description
Binding affinity to Mycobacterium tuberculosis CYP121 expressed in Escherichia coli HMS174 (DE3) by UV-visible scanning spectrophotometric analysis


J Med Chem 62: 9792-9805 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01199
BindingDB Entry DOI: 10.7270/Q2BK1GPQ
More data for this
Ligand-Target Pair
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