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Compile Data Set for Download or QSAR

Found 41 hits with Last Name = 'burger' and Initial = 'mc'   
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
Arginase


(Leishmania amazonensis)		BDBM23417
PNG
(α-CA inhibitor, 4 | (-)-Epicatechin | (2R,3R)...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
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 200n/an/an/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substr...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM23416
PNG
(α-CA inhibitor, 3 | (+)-Catechin | (2R,3S)-2-...)
Show SMILES O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
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 600n/an/an/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substr...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM50446567
PNG
(CHEMBL3109443)
Show SMILES CC(=O)O[C@H]1[C@@H](Oc2cc(OC(C)=O)cc(OC(C)=O)c2C1=O)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C21H18O10/c1-9(22)28-13-7-16(29-10(2)23)18-17(8-13)31-20(21(19(18)27)30-11(3)24)12-4-5-14(25)15(26)6-12/h4-8,20-21,25-26H,1-3H3/t20-,21+/m0/s1
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 900n/an/an/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substr...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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 1.20E+3n/an/an/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substr...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM50446568
PNG
(CHEMBL3109439)
Show SMILES C[C@H]1O[C@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-22,24-30H,1H3/t6-,14-,17+,18+,21-/m1/s1
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 3.80E+3n/an/an/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substr...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM84978
PNG
(Quercitrin | cid_5280459)
Show SMILES C[C@@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-24,26-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
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 7.90E+3n/an/an/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Noncompetitive inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substr...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry

J Nat Prod 77: 2418-22 (2014)


Article DOI: 10.1021/np500453x
BindingDB Entry DOI: 10.7270/Q2TT4SJJ
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r|
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry

J Nat Prod 77: 2418-22 (2014)


Article DOI: 10.1021/np500453x
BindingDB Entry DOI: 10.7270/Q2TT4SJJ
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))		BDBM50329614
PNG
((6R)-N-(2-aminophenyl)-6-((1R,7aR)-4-(2-((3R,5S)-3...)
Show SMILES [#6]-[#6@H](\[#6]=[#6](/[#6])\[#6]=[#6]\[#6](=O)-[#7]-c1ccccc1-[#7])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1\[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C32H44N2O3/c1-21(10-15-31(37)34-30-9-5-4-8-29(30)33)17-22(2)27-13-14-28-24(7-6-16-32(27,28)3)12-11-23-18-25(35)20-26(36)19-23/h4-5,8-12,15,17,22,25-28,35-36H,6-7,13-14,16,18-20,33H2,1-3H3,(H,34,37)/b15-10+,21-17+,24-12+/t22-,25-,26-,27-,28+,32-/m1/s1
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n/an/a 107n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR-LBD by fluorescence polarization competition assay

J Med Chem 53: 7461-5 (2010)


Article DOI: 10.1021/jm1007159
BindingDB Entry DOI: 10.7270/Q2V9889V
More data for this
Ligand-Target Pair
Vitamin D3 receptor


(Homo sapiens (Human))		BDBM50320737
PNG
((R)-N-(2-Aminophenyl)-6-((1R,3aS,7aR,E)-4-(2-((3R,...)
Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-c1ccccc1-[#7])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C31H46N2O3/c1-21(8-3-6-12-30(36)33-29-11-5-4-10-28(29)32)26-15-16-27-23(9-7-17-31(26,27)2)14-13-22-18-24(34)20-25(35)19-22/h4-5,10-11,13-14,21,24-27,34-35H,3,6-9,12,15-20,32H2,1-2H3,(H,33,36)/b23-14+/t21-,24-,25-,26-,27+,31-/m1/s1
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n/an/a 248n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Binding affinity to VDR-LBD by fluorescence polarization competition assay

J Med Chem 53: 7461-5 (2010)


Article DOI: 10.1021/jm1007159
BindingDB Entry DOI: 10.7270/Q2V9889V
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM50446567
PNG
(CHEMBL3109443)
Show SMILES CC(=O)O[C@H]1[C@@H](Oc2cc(OC(C)=O)cc(OC(C)=O)c2C1=O)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C21H18O10/c1-9(22)28-13-7-16(29-10(2)23)18-17(8-13)31-20(21(19(18)27)30-11(3)24)12-4-5-14(25)15(26)6-12/h4-8,20-21,25-26H,1-3H3/t20-,21+/m0/s1
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n/an/a 900n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50032157
PNG
(CHEMBL3360923)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]/[#6]-c1c(-[#8])cc(-[#8])c(-[#6](=O)-[#6]-[#6]-c2ccc(-[#8])cc2)c1-[#8]
Show InChI InChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-13-20-22(28)15-23(29)24(25(20)30)21(27)14-10-18-8-11-19(26)12-9-18/h5,7-9,11-12,15,26,28-30H,4,6,10,13-14H2,1-3H3/b17-7-
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n/an/a 1.00E+3n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry

J Nat Prod 77: 2418-22 (2014)


Article DOI: 10.1021/np500453x
BindingDB Entry DOI: 10.7270/Q2TT4SJJ
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM23417
PNG
(α-CA inhibitor, 4 | (-)-Epicatechin | (2R,3R)...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM23416
PNG
(α-CA inhibitor, 3 | (+)-Catechin | (2R,3S)-2-...)
Show SMILES O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM50241354
PNG
(2-(3,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-(3,4,5-tr...)
Show SMILES OC[C@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-25,27-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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n/an/a 2.10E+3n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM50446568
PNG
(CHEMBL3109439)
Show SMILES C[C@H]1O[C@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2cc(O)c(O)c(O)c2)[C@@H](O)[C@@H](O)[C@@H]1O |r|
Show InChI InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-22,24-30H,1H3/t6-,14-,17+,18+,21-/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50032226
PNG
(CHEMBL3352911)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(-[#6]-[#6]-[#6](=O)-c2c(-[#8])cc3-[#8]C([#6])([#6])[#6]-[#6]-c3c2-[#8])ccc1-[#8]
Show InChI InChI=1S/C25H30O5/c1-15(2)5-8-17-13-16(6-9-19(17)26)7-10-20(27)23-21(28)14-22-18(24(23)29)11-12-25(3,4)30-22/h5-6,9,13-14,26,28-29H,7-8,10-12H2,1-4H3
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n/an/a 3.30E+3n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry

J Nat Prod 77: 2418-22 (2014)


Article DOI: 10.1021/np500453x
BindingDB Entry DOI: 10.7270/Q2TT4SJJ
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM50446571
PNG
(CHEMBL3109442)
Show SMILES CC(=O)O[C@H]1[C@@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1 |r|
Show InChI InChI=1S/C17H14O8/c1-7(18)24-17-15(23)14-12(22)5-9(19)6-13(14)25-16(17)8-2-3-10(20)11(21)4-8/h2-6,16-17,19-22H,1H3/t16-,17+/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 4.00E+3n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM50446570
PNG
(CHEMBL3109444)
Show SMILES CC(=O)O[C@H]1[C@@H](Oc2cc(OC(C)=O)cc(OC(C)=O)c2C1=O)c1ccc(OC(C)=O)c(OC(C)=O)c1 |r|
Show InChI InChI=1S/C25H22O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10,24-25H,1-5H3/t24-,25+/m0/s1
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n/an/a 4.80E+3n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50032157
PNG
(CHEMBL3360923)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]/[#6]-c1c(-[#8])cc(-[#8])c(-[#6](=O)-[#6]-[#6]-c2ccc(-[#8])cc2)c1-[#8]
Show InChI InChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-13-20-22(28)15-23(29)24(25(20)30)21(27)14-10-18-8-11-19(26)12-9-18/h5,7-9,11-12,15,26,28-30H,4,6,10,13-14H2,1-3H3/b17-7-
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n/an/a 7.10E+3n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by spectrofluorimetry

J Nat Prod 77: 2418-22 (2014)


Article DOI: 10.1021/np500453x
BindingDB Entry DOI: 10.7270/Q2TT4SJJ
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50032159
PNG
(CHEMBL3352912)
Show SMILES CC1(C)CCc2c(O)c(C(=O)CCc3ccc4OC5(C)CCCC(C)(C)C5Cc4c3)c(O)cc2O1
Show InChI InChI=1S/C30H38O5/c1-28(2)12-6-13-30(5)25(28)16-19-15-18(8-10-23(19)35-30)7-9-21(31)26-22(32)17-24-20(27(26)33)11-14-29(3,4)34-24/h8,10,15,17,25,32-33H,6-7,9,11-14,16H2,1-5H3
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n/an/a 8.50E+3n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry

J Nat Prod 77: 2418-22 (2014)


Article DOI: 10.1021/np500453x
BindingDB Entry DOI: 10.7270/Q2TT4SJJ
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50032159
PNG
(CHEMBL3352912)
Show SMILES CC1(C)CCc2c(O)c(C(=O)CCc3ccc4OC5(C)CCCC(C)(C)C5Cc4c3)c(O)cc2O1
Show InChI InChI=1S/C30H38O5/c1-28(2)12-6-13-30(5)25(28)16-19-15-18(8-10-23(19)35-30)7-9-21(31)26-22(32)17-24-20(27(26)33)11-14-29(3,4)34-24/h8,10,15,17,25,32-33H,6-7,9,11-14,16H2,1-5H3
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n/an/a 8.70E+3n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by spectrofluorimetry

J Nat Prod 77: 2418-22 (2014)


Article DOI: 10.1021/np500453x
BindingDB Entry DOI: 10.7270/Q2TT4SJJ
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50032226
PNG
(CHEMBL3352911)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(-[#6]-[#6]-[#6](=O)-c2c(-[#8])cc3-[#8]C([#6])([#6])[#6]-[#6]-c3c2-[#8])ccc1-[#8]
Show InChI InChI=1S/C25H30O5/c1-15(2)5-8-17-13-16(6-9-19(17)26)7-10-20(27)23-21(28)14-22-18(24(23)29)11-12-25(3,4)30-22/h5-6,9,13-14,26,28-29H,7-8,10-12H2,1-4H3
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n/an/a 1.20E+4n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by spectrofluorimetry

J Nat Prod 77: 2418-22 (2014)


Article DOI: 10.1021/np500453x
BindingDB Entry DOI: 10.7270/Q2TT4SJJ
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM84978
PNG
(Quercitrin | cid_5280459)
Show SMILES C[C@@H]1O[C@@H](Oc2c(O)c3c(cc(O)cc3=O)oc2-c2ccc(O)c(O)c2)[C@H](O)[C@H](O)[C@H]1O
Show InChI InChI=1S/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-24,26-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
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n/an/a 1.22E+4n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM50349826
PNG
(SYRINGARESINOL)
Show SMILES COc1cc(cc(OC)c1O)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(O)c(OC)c1 |r|
Show InChI InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21+,22+/m0/s1
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n/an/a 1.37E+4n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50032240
PNG
(CHEMBL3352910)
Show SMILES CC1(C)CCc2cc(CCC(=O)c3c(O)cc4OC(C)(C)CCc4c3O)ccc2O1
Show InChI InChI=1S/C25H30O5/c1-24(2)11-9-16-13-15(6-8-20(16)29-24)5-7-18(26)22-19(27)14-21-17(23(22)28)10-12-25(3,4)30-21/h6,8,13-14,27-28H,5,7,9-12H2,1-4H3
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n/an/a 1.49E+4n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry

J Nat Prod 77: 2418-22 (2014)


Article DOI: 10.1021/np500453x
BindingDB Entry DOI: 10.7270/Q2TT4SJJ
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM50446569
PNG
(Trigonostemone)
Show SMILES COC1=Cc2c(cc(OC)c3cc(C)c(OC)cc23)C(C)(C)C1=O |t:2|
Show InChI InChI=1S/C20H22O4/c1-11-7-14-12(8-16(11)22-4)13-9-18(24-6)19(21)20(2,3)15(13)10-17(14)23-5/h7-10H,1-6H3
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n/an/a 1.66E+4n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Cruzipain


(Trypanosoma cruzi)		BDBM50032240
PNG
(CHEMBL3352910)
Show SMILES CC1(C)CCc2cc(CCC(=O)c3c(O)cc4OC(C)(C)CCc4c3O)ccc2O1
Show InChI InChI=1S/C25H30O5/c1-24(2)11-9-16-13-15(6-8-20(16)29-24)5-7-18(26)22-19(27)14-21-17(23(22)28)10-12-25(3,4)30-21/h6,8,13-14,27-28H,5,7,9-12H2,1-4H3
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n/an/a 2.16E+4n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by spectrofluorimetry

J Nat Prod 77: 2418-22 (2014)


Article DOI: 10.1021/np500453x
BindingDB Entry DOI: 10.7270/Q2TT4SJJ
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM50446572
PNG
(CHEMBL3109441)
Show SMILES C[C@@H]1O[C@@H](O[C@H]2[C@@H](Oc3cc(O)cc(O)c3C2=O)c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O |r|
Show InChI InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19-,20+,21-/m0/s1
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n/an/a 3.51E+4n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM7462
PNG
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
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n/an/a 5.50E+4n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Histone deacetylase 6


(Homo sapiens (Human))		BDBM50320737
PNG
((R)-N-(2-Aminophenyl)-6-((1R,3aS,7aR,E)-4-(2-((3R,...)
Show SMILES [#6]-[#6@H](-[#6]-[#6]-[#6]-[#6]-[#6](=O)-[#7]-c1ccccc1-[#7])-[#6@H]1-[#6]-[#6]-[#6@H]2\[#6](-[#6]-[#6]-[#6][C@]12[#6])=[#6]\[#6]=[#6]-1/[#6]-[#6@@H](-[#8])-[#6]-[#6@H](-[#8])-[#6]-1 |r|
Show InChI InChI=1S/C31H46N2O3/c1-21(8-3-6-12-30(36)33-29-11-5-4-10-28(29)32)26-15-16-27-23(9-7-17-31(26,27)2)14-13-22-18-24(34)20-25(35)19-22/h4-5,10-11,13-14,21,24-27,34-35H,3,6-9,12,15-20,32H2,1-2H3,(H,33,36)/b23-14+/t21-,24-,25-,26-,27+,31-/m1/s1
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n/an/a 8.10E+4n/an/an/an/an/an/a



McGill University

Curated by ChEMBL


Assay Description
Inhibition of human recombinant HDAC6 by fluorescence assay

J Med Chem 53: 7461-5 (2010)


Article DOI: 10.1021/jm1007159
BindingDB Entry DOI: 10.7270/Q2V9889V
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM50446575
PNG
(CHEMBL3109437)
Show SMILES COc1ccc(cc1O)-c1oc2cc(O)cc(=O)c2c(O)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C22H22O11/c1-8-16(26)18(28)19(29)22(31-8)33-21-17(27)15-12(25)6-10(23)7-14(15)32-20(21)9-3-4-13(30-2)11(24)5-9/h3-8,16,18-19,22-24,26-29H,1-2H3/t8-,16-,18+,19+,22-/m0/s1
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n/an/a 8.81E+4n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50032157
PNG
(CHEMBL3360923)
Show SMILES [#6]\[#6](-[#6])=[#6]\[#6]-[#6]\[#6](-[#6])=[#6]/[#6]-c1c(-[#8])cc(-[#8])c(-[#6](=O)-[#6]-[#6]-c2ccc(-[#8])cc2)c1-[#8]
Show InChI InChI=1S/C25H30O5/c1-16(2)5-4-6-17(3)7-13-20-22(28)15-23(29)24(25(20)30)21(27)14-10-18-8-11-19(26)12-9-18/h5,7-9,11-12,15,26,28-30H,4,6,10,13-14H2,1-3H3/b17-7-
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry

J Nat Prod 77: 2418-22 (2014)


Article DOI: 10.1021/np500453x
BindingDB Entry DOI: 10.7270/Q2TT4SJJ
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50032159
PNG
(CHEMBL3352912)
Show SMILES CC1(C)CCc2c(O)c(C(=O)CCc3ccc4OC5(C)CCCC(C)(C)C5Cc4c3)c(O)cc2O1
Show InChI InChI=1S/C30H38O5/c1-28(2)12-6-13-30(5)25(28)16-19-15-18(8-10-23(19)35-30)7-9-21(31)26-22(32)17-24-20(27(26)33)11-14-29(3,4)34-24/h8,10,15,17,25,32-33H,6-7,9,11-14,16H2,1-5H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry

J Nat Prod 77: 2418-22 (2014)


Article DOI: 10.1021/np500453x
BindingDB Entry DOI: 10.7270/Q2TT4SJJ
More data for this
Ligand-Target Pair
Procathepsin L


(Homo sapiens (Human))		BDBM50032240
PNG
(CHEMBL3352910)
Show SMILES CC1(C)CCc2cc(CCC(=O)c3c(O)cc4OC(C)(C)CCc4c3O)ccc2O1
Show InChI InChI=1S/C25H30O5/c1-24(2)11-9-16-13-15(6-8-20(16)29-24)5-7-18(26)22-19(27)14-21-17(23(22)28)10-12-25(3,4)30-21/h6,8,13-14,27-28H,5,7,9-12H2,1-4H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of cathepsin L (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry

J Nat Prod 77: 2418-22 (2014)


Article DOI: 10.1021/np500453x
BindingDB Entry DOI: 10.7270/Q2TT4SJJ
More data for this
Ligand-Target Pair
Cathepsin B


(Homo sapiens (Human))		BDBM50032226
PNG
(CHEMBL3352911)
Show SMILES [#6]\[#6](-[#6])=[#6]/[#6]-c1cc(-[#6]-[#6]-[#6](=O)-c2c(-[#8])cc3-[#8]C([#6])([#6])[#6]-[#6]-c3c2-[#8])ccc1-[#8]
Show InChI InChI=1S/C25H30O5/c1-15(2)5-8-17-13-16(6-9-19(17)26)7-10-20(27)23-21(28)14-22-18(24(23)29)11-12-25(3,4)30-22/h5-6,9,13-14,26,28-29H,7-8,10-12H2,1-4H3
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n/an/a>1.00E+5n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of cathepsin B (unknown origin) using fluorometric Z-Phe-Arg-AMC as substrate by spectrofluorimetry

J Nat Prod 77: 2418-22 (2014)


Article DOI: 10.1021/np500453x
BindingDB Entry DOI: 10.7270/Q2TT4SJJ
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM50404746
PNG
(NSC-115919 | PENTAACETYLQUERCETIN)
Show SMILES CC(=O)Oc1cc(OC(C)=O)c2c(c1)oc(-c1ccc(OC(C)=O)c(OC(C)=O)c1)c(OC(C)=O)c2=O
Show InChI InChI=1S/C25H20O12/c1-11(26)32-17-9-20(35-14(4)29)22-21(10-17)37-24(25(23(22)31)36-15(5)30)16-6-7-18(33-12(2)27)19(8-16)34-13(3)28/h6-10H,1-5H3
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n/an/a 1.21E+5n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM50446573
PNG
(CHEMBL3109440)
Show SMILES COc1cc(cc(OC)c1OC)-c1oc2cc(OC)c(OC)c(OC)c2c(=O)c1OC
Show InChI InChI=1S/C22H24O9/c1-24-13-8-11(9-14(25-2)19(13)27-4)18-22(30-7)17(23)16-12(31-18)10-15(26-3)20(28-5)21(16)29-6/h8-10H,1-7H3
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n/an/a 1.28E+5n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair
Arginase


(Leishmania amazonensis)		BDBM50446574
PNG
(CHEMBL3109438)
Show SMILES COc1c(O)cc(cc1O)-c1oc2cc(O)cc(=O)c2c(O)c1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O |r|
Show InChI InChI=1S/C22H22O12/c1-7-15(27)17(29)18(30)22(32-7)34-21-16(28)14-10(24)5-9(23)6-13(14)33-19(21)8-3-11(25)20(31-2)12(26)4-8/h3-7,15,17-18,22-23,25-30H,1-2H3/t7-,15-,17+,18+,22-/m0/s1
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n/an/a 2.24E+5n/an/an/an/an/an/a



Universidade Federal de S£o Carlos

Curated by ChEMBL


Assay Description
Inhibition of Leishmania amazonensis recombinant arginase expressed in Escherichia coli Rosetta (DE3) pLysS using L-arginine as substrate incubated f...

J Nat Prod 77: 392-6 (2014)


Article DOI: 10.1021/np400717m
BindingDB Entry DOI: 10.7270/Q2VX0J09
More data for this
Ligand-Target Pair