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Compile Data Set for Download or QSAR

Found 67 hits with Last Name = 'barrett' and Initial = 'mp'   
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
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148767
PNG
(2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl dihydrog...)
Show SMILES ONC(=O)[C@H](O)[C@H](O)COP(O)(O)=O
Show InChI InChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1
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 10n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148780
PNG
(((4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dio...)
Show SMILES CC1(C)O[C@H](COP(O)(O)=O)[C@@H](O1)C(=O)NO
Show InChI InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
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 35n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148765
PNG
(1-(hydroxyamino)-1-oxo-4-(phosphonooxy)butane-2,3-...)
Show SMILES CC(=O)O[C@H](COP(O)(O)=O)[C@@H](OC(C)=O)C(=O)NO
Show InChI InChI=1S/C8H14NO10P/c1-4(10)18-6(3-17-20(14,15)16)7(8(12)9-13)19-5(2)11/h6-7,13H,3H2,1-2H3,(H,9,12)(H2,14,15,16)/t6-,7-/m1/s1
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 80n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148790
PNG
((2R,3R)-2,3-Dihydroxy-4-phosphonooxy-butyric acid ...)
Show SMILES O[C@H](COP(O)(O)=O)[C@@H](O)C([O-])=O
Show InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-1/t2-,3-/m1/s1
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 130n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105135
PNG
(CHEMBL542936 | N2-(3-((12-((3-((4Amino,6-(methylam...)
Show SMILES CNc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N)nc(NC)n2)n1
Show InChI InChI=1S/C26H52N14/c1-29-23-35-21(27)37-25(39-23)33-19-13-17-31-15-11-9-7-5-3-4-6-8-10-12-16-32-18-14-20-34-26-38-22(28)36-24(30-2)40-26/h31-32H,3-20H2,1-2H3,(H4,27,29,33,35,37,39)(H4,28,30,34,36,38,40)
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 135n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105123
PNG
(CHEMBL544581 | N2-(3-((12-((3-((4Amino,6-(dimethyl...)
Show SMILES CN(C)c1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N)nc(n2)N(C)C)n1
Show InChI InChI=1S/C28H56N14/c1-41(2)27-37-23(29)35-25(39-27)33-21-15-19-31-17-13-11-9-7-5-6-8-10-12-14-18-32-20-16-22-34-26-36-24(30)38-28(40-26)42(3)4/h31-32H,5-22H2,1-4H3,(H3,29,33,35,37,39)(H3,30,34,36,38,40)
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 240n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)		BDBM50148765
PNG
(1-(hydroxyamino)-1-oxo-4-(phosphonooxy)butane-2,3-...)
Show SMILES CC(=O)O[C@H](COP(O)(O)=O)[C@@H](OC(C)=O)C(=O)NO
Show InChI InChI=1S/C8H14NO10P/c1-4(10)18-6(3-17-20(14,15)16)7(8(12)9-13)19-5(2)11/h6-7,13H,3H2,1-2H3,(H,9,12)(H2,14,15,16)/t6-,7-/m1/s1
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 360n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy

Bioorg Med Chem 18: 5056-62 (2010)


Article DOI: 10.1016/j.bmc.2010.05.077
BindingDB Entry DOI: 10.7270/Q2X34ZDH
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148765
PNG
(1-(hydroxyamino)-1-oxo-4-(phosphonooxy)butane-2,3-...)
Show SMILES CC(=O)O[C@H](COP(O)(O)=O)[C@@H](OC(C)=O)C(=O)NO
Show InChI InChI=1S/C8H14NO10P/c1-4(10)18-6(3-17-20(14,15)16)7(8(12)9-13)19-5(2)11/h6-7,13H,3H2,1-2H3,(H,9,12)(H2,14,15,16)/t6-,7-/m1/s1
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 360n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105120
PNG
(CHEMBL542932 | N-{3-[12-(3-Amino-propylamino)-dode...)
Show SMILES CNc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCN)n1
Show InChI InChI=1S/C22H47N9/c1-25-21-29-20(24)30-22(31-21)28-19-13-18-27-16-11-9-7-5-3-2-4-6-8-10-15-26-17-12-14-23/h26-27H,2-19,23H2,1H3,(H4,24,25,28,29,30,31)
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 410n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105124
PNG
(CHEMBL553117 | N2-(3-[12-(3-[(4,6-Diamino-1,3,5-tr...)
Show SMILES Nc1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(N)nc(N)n2)n1
Show InChI InChI=1S/C24H48N14/c25-19-33-20(26)36-23(35-19)31-17-11-15-29-13-9-7-5-3-1-2-4-6-8-10-14-30-16-12-18-32-24-37-21(27)34-22(28)38-24/h29-30H,1-18H2,(H5,25,26,31,33,35,36)(H5,27,28,32,34,37,38)
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 500n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105137
PNG
(CHEMBL545281 | N-{3-[12-(3-Amino-propylamino)-dode...)
Show SMILES CN(C)c1nc(NCCCNCCCCCCCCCCCCNCCCN)nc(n1)N(C)C
Show InChI InChI=1S/C25H53N9/c1-33(2)24-30-23(31-25(32-24)34(3)4)29-22-16-21-28-19-14-12-10-8-6-5-7-9-11-13-18-27-20-15-17-26/h27-28H,5-22,26H2,1-4H3,(H,29,30,31,32)
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 600n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105121
PNG
(CHEMBL542204 | N2-(3-((9-((3-((4-Amino-6-(methylam...)
Show SMILES CNc1nc(N)nc(NCCCNCCCCCCCCCNCCCNc2nc(N)nc(NC)n2)n1
Show InChI InChI=1S/C23H46N14/c1-26-20-32-18(24)34-22(36-20)30-16-10-14-28-12-8-6-4-3-5-7-9-13-29-15-11-17-31-23-35-19(25)33-21(27-2)37-23/h28-29H,3-17H2,1-2H3,(H4,24,26,30,32,34,36)(H4,25,27,31,33,35,37)
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 750n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105125
PNG
(CHEMBL541322 | N-{3-[12-(3-Amino-propylamino)-dode...)
Show SMILES CN(C)c1nc(N)nc(NCCCNCCCCCCCCCCCCNCCCN)n1
Show InChI InChI=1S/C23H49N9/c1-32(2)23-30-21(25)29-22(31-23)28-20-14-19-27-17-12-10-8-6-4-3-5-7-9-11-16-26-18-13-15-24/h26-27H,3-20,24H2,1-2H3,(H3,25,28,29,30,31)
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 1.00E+3n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)		BDBM50148780
PNG
(((4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dio...)
Show SMILES CC1(C)O[C@H](COP(O)(O)=O)[C@@H](O1)C(=O)NO
Show InChI InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
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 1.10E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of sheep 6PGDH

J Med Chem 53: 6071-8 (2010)


Article DOI: 10.1021/jm1004754
BindingDB Entry DOI: 10.7270/Q2Q81D8T
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)		BDBM50148780
PNG
(((4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dio...)
Show SMILES CC1(C)O[C@H](COP(O)(O)=O)[C@@H](O1)C(=O)NO
Show InChI InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
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 1.10E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy

Bioorg Med Chem 18: 5056-62 (2010)


Article DOI: 10.1016/j.bmc.2010.05.077
BindingDB Entry DOI: 10.7270/Q2X34ZDH
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148780
PNG
(((4R,5R)-5-(hydroxycarbamoyl)-2,2-dimethyl-1,3-dio...)
Show SMILES CC1(C)O[C@H](COP(O)(O)=O)[C@@H](O1)C(=O)NO
Show InChI InChI=1S/C7H14NO8P/c1-7(2)15-4(3-14-17(11,12)13)5(16-7)6(9)8-10/h4-5,10H,3H2,1-2H3,(H,8,9)(H2,11,12,13)/t4-,5-/m1/s1
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 1.10E+3n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148769
PNG
((R)-Phosphoric acid mono-((R)-3-carbamoyl-2,3-dihy...)
Show SMILES NC(=O)[C@H](O)[C@H](O)COP(O)(O)=O
Show InChI InChI=1S/C4H10NO7P/c5-4(8)3(7)2(6)1-12-13(9,10)11/h2-3,6-7H,1H2,(H2,5,8)(H2,9,10,11)/t2-,3-/m1/s1
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 1.52E+3n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105139
PNG
(CHEMBL544580 | N1,N9-Di(3-(((4,6-(dimethylamino-1,...)
Show SMILES CNc1nc(CN(CCCNCCCCCCCCCCCCNCCCN(Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)nc(NC)n1
Show InChI InChI=1S/C42H78N24/c1-43-35-53-31(54-36(44-2)61-35)27-65(28-32-55-37(45-3)62-38(46-4)56-32)25-19-23-51-21-17-15-13-11-9-10-12-14-16-18-22-52-24-20-26-66(29-33-57-39(47-5)63-40(48-6)58-33)30-34-59-41(49-7)64-42(50-8)60-34/h51-52H,9-30H2,1-8H3,(H2,43,44,53,54,61)(H2,45,46,55,56,62)(H2,47,48,57,58,63)(H2,49,50,59,60,64)
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 2.40E+3n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105132
PNG
(CHEMBL544335 | N2-(3-((12-((3-((4,6-Di(dimethylami...)
Show SMILES CN(C)c1nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(nc(n2)N(C)C)N(C)C)nc(n1)N(C)C
Show InChI InChI=1S/C32H64N14/c1-43(2)29-37-27(38-30(41-29)44(3)4)35-25-19-23-33-21-17-15-13-11-9-10-12-14-16-18-22-34-24-20-26-36-28-39-31(45(5)6)42-32(40-28)46(7)8/h33-34H,9-26H2,1-8H3,(H,35,37,38,41)(H,36,39,40,42)
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 2.50E+3n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)		BDBM50148767
PNG
(2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl dihydrog...)
Show SMILES ONC(=O)[C@H](O)[C@H](O)COP(O)(O)=O
Show InChI InChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1
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 2.54E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy

Bioorg Med Chem 18: 5056-62 (2010)


Article DOI: 10.1016/j.bmc.2010.05.077
BindingDB Entry DOI: 10.7270/Q2X34ZDH
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148767
PNG
(2,3-dihydroxy-4-(hydroxyamino)-4-oxobutyl dihydrog...)
Show SMILES ONC(=O)[C@H](O)[C@H](O)COP(O)(O)=O
Show InChI InChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m1/s1
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 2.54E+3n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105141
PNG
(CHEMBL542698 | N2-(3-((12-((3-((4,6-Di(methylamino...)
Show SMILES CNc1nc(NC)nc(NCCCNCCCCCCCCCCCCNCCCNc2nc(NC)nc(NC)n2)n1
Show InChI InChI=1S/C28H56N14/c1-29-23-37-24(30-2)40-27(39-23)35-21-15-19-33-17-13-11-9-7-5-6-8-10-12-14-18-34-20-16-22-36-28-41-25(31-3)38-26(32-4)42-28/h33-34H,5-22H2,1-4H3,(H3,29,30,35,37,39,40)(H3,31,32,36,38,41,42)
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 3.20E+3n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148777
PNG
(2,3,4,5-tetrahydroxy-6-{[hydroxy(dioxido)phosphora...)
Show SMILES CC(O)(C(O)COP(O)([O-])[O-])C(O)C(O)C([O-])=O
Show InChI InChI=1S/C7H15O10P/c1-7(13,5(10)4(9)6(11)12)3(8)2-17-18(14,15)16/h3-5,8-10,13-14,18H,2H2,1H3,(H,11,12)/q-2/p-1
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 3.50E+3n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148786
PNG
(3,4,5-trihydroxy-6-{[hydroxy(dioxido)phosphoranyl]...)
Show SMILES CC(O)(C(O)COP(O)([O-])[O-])C(O)CC([O-])=O
Show InChI InChI=1S/C7H15O9P/c1-7(12,4(8)2-6(10)11)5(9)3-16-17(13,14)15/h4-5,8-9,12-13,17H,2-3H2,1H3,(H,10,11)/q-2/p-1
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 4.40E+3n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105133
PNG
(CHEMBL541581 | N1,N9-Di(3-(((4-amino-6-(dimethylam...)
Show SMILES CN(C)c1nc(N)nc(CN(CCCNCCCCCCCCCCCCNCCCN(Cc2nc(N)nc(n2)N(C)C)Cc2nc(N)nc(n2)N(C)C)Cc2nc(N)nc(n2)N(C)C)n1
Show InChI InChI=1S/C42H78N24/c1-61(2)39-53-31(49-35(43)57-39)27-65(28-32-50-36(44)58-40(54-32)62(3)4)25-19-23-47-21-17-15-13-11-9-10-12-14-16-18-22-48-24-20-26-66(29-33-51-37(45)59-41(55-33)63(5)6)30-34-52-38(46)60-42(56-34)64(7)8/h47-48H,9-30H2,1-8H3,(H2,43,49,53,57)(H2,44,50,54,58)(H2,45,51,55,59)(H2,46,52,56,60)
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 4.60E+3n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105134
PNG
(CHEMBL555240 | N1,N9-Di(3-(di((4,6-diamino-1,3,5-t...)
Show SMILES Nc1nc(N)nc(CN(CCCNCCCCCCCCCCCCNCCCN(Cc2nc(N)nc(N)n2)Cc2nc(N)nc(N)n2)Cc2nc(N)nc(N)n2)n1
Show InChI InChI=1S/C34H62N24/c35-27-45-23(46-28(36)53-27)19-57(20-24-47-29(37)54-30(38)48-24)17-11-15-43-13-9-7-5-3-1-2-4-6-8-10-14-44-16-12-18-58(21-25-49-31(39)55-32(40)50-25)22-26-51-33(41)56-34(42)52-26/h43-44H,1-22H2,(H4,35,36,45,46,53)(H4,37,38,47,48,54)(H4,39,40,49,50,55)(H4,41,42,51,52,56)
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 6.70E+3n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105119
PNG
(CHEMBL539797 | N2-(3-((9-((3-((4-Amino-6-(methylam...)
Show SMILES CN(C)c1nc(N)nc(NCCCNCCCCCCCCCNCCCNc2nc(N)nc(n2)N(C)C)n1
Show InChI InChI=1S/C25H50N14/c1-38(2)24-34-20(26)32-22(36-24)30-18-12-16-28-14-10-8-6-5-7-9-11-15-29-17-13-19-31-23-33-21(27)35-25(37-23)39(3)4/h28-29H,5-19H2,1-4H3,(H3,26,30,32,34,36)(H3,27,31,33,35,37)
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 1.00E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148790
PNG
((2R,3R)-2,3-Dihydroxy-4-phosphonooxy-butyric acid ...)
Show SMILES O[C@H](COP(O)(O)=O)[C@@H](O)C([O-])=O
Show InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-1/t2-,3-/m1/s1
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 1.07E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)		BDBM50148790
PNG
((2R,3R)-2,3-Dihydroxy-4-phosphonooxy-butyric acid ...)
Show SMILES O[C@H](COP(O)(O)=O)[C@@H](O)C([O-])=O
Show InChI InChI=1S/C4H9O8P/c5-2(3(6)4(7)8)1-12-13(9,10)11/h2-3,5-6H,1H2,(H,7,8)(H2,9,10,11)/p-1/t2-,3-/m1/s1
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 1.08E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy

Bioorg Med Chem 18: 5056-62 (2010)


Article DOI: 10.1016/j.bmc.2010.05.077
BindingDB Entry DOI: 10.7270/Q2X34ZDH
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105129
PNG
(CHEMBL542208 | N2-(3-((9-((3-((4,6-Di(methylamino)...)
Show SMILES CNc1nc(NC)nc(NCCCNCCCCCCCCCNCCCNc2nc(NC)nc(NC)n2)n1
Show InChI InChI=1S/C25H50N14/c1-26-20-34-21(27-2)37-24(36-20)32-18-12-16-30-14-10-8-6-5-7-9-11-15-31-17-13-19-33-25-38-22(28-3)35-23(29-4)39-25/h30-31H,5-19H2,1-4H3,(H3,26,27,32,34,36,37)(H3,28,29,33,35,38,39)
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 1.40E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148777
PNG
(2,3,4,5-tetrahydroxy-6-{[hydroxy(dioxido)phosphora...)
Show SMILES CC(O)(C(O)COP(O)([O-])[O-])C(O)C(O)C([O-])=O
Show InChI InChI=1S/C7H15O10P/c1-7(13,5(10)4(9)6(11)12)3(8)2-17-18(14,15)16/h3-5,8-10,13-14,18H,2H2,1H3,(H,11,12)/q-2/p-1
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 1.60E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105142
PNG
(CHEMBL554895 | N-{3-[9-(3-Amino-propylamino)-nonyl...)
Show SMILES CNc1nc(NC)nc(NCCCNCCCCCCCCCNCCCN)n1
Show InChI InChI=1S/C20H43N9/c1-22-18-27-19(23-2)29-20(28-18)26-17-11-16-25-14-9-7-5-3-4-6-8-13-24-15-10-12-21/h24-25H,3-17,21H2,1-2H3,(H3,22,23,26,27,28,29)
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 1.70E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105118
PNG
(CHEMBL536324 | N1,N9-Di(3-(((4-amino-6-(dimethylam...)
Show SMILES CN(C)c1nc(N)nc(CN(CCCNCCCCCCCCCNCCCN(Cc2nc(N)nc(n2)N(C)C)Cc2nc(N)nc(n2)N(C)C)Cc2nc(N)nc(n2)N(C)C)n1
Show InChI InChI=1S/C39H72N24/c1-58(2)36-50-28(46-32(40)54-36)24-62(25-29-47-33(41)55-37(51-29)59(3)4)22-16-20-44-18-14-12-10-9-11-13-15-19-45-21-17-23-63(26-30-48-34(42)56-38(52-30)60(5)6)27-31-49-35(43)57-39(53-31)61(7)8/h44-45H,9-27H2,1-8H3,(H2,40,46,50,54)(H2,41,47,51,55)(H2,42,48,52,56)(H2,43,49,53,57)
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 1.70E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105138
PNG
(CHEMBL543641 | N2-(3-[9-(3-[(4,6-Diamino-1,3,5-tri...)
Show SMILES Nc1nc(N)nc(NCCCNCCCCCCCCCNCCCNc2nc(N)nc(N)n2)n1
Show InChI InChI=1S/C21H42N14/c22-16-30-17(23)33-20(32-16)28-14-8-12-26-10-6-4-2-1-3-5-7-11-27-13-9-15-29-21-34-18(24)31-19(25)35-21/h26-27H,1-15H2,(H5,22,23,28,30,32,33)(H5,24,25,29,31,34,35)
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 1.90E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105128
PNG
(CHEMBL538778 | N-{3-[12-(3-Amino-propylamino)-dode...)
Show SMILES CNc1nc(NC)nc(NCCCNCCCCCCCCCCCCNCCCN)n1
Show InChI InChI=1S/C23H49N9/c1-25-21-30-22(26-2)32-23(31-21)29-20-14-19-28-17-12-10-8-6-4-3-5-7-9-11-16-27-18-13-15-24/h27-28H,3-20,24H2,1-2H3,(H3,25,26,29,30,31,32)
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 2.50E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105143
PNG
(CHEMBL544116 | N2-(3-((9-((3-((4,6-Di(dimethylamin...)
Show SMILES CN(C)c1nc(NCCCNCCCCCCCCCNCCCNc2nc(nc(n2)N(C)C)N(C)C)nc(n1)N(C)C
Show InChI InChI=1S/C29H58N14/c1-40(2)26-34-24(35-27(38-26)41(3)4)32-22-16-20-30-18-14-12-10-9-11-13-15-19-31-21-17-23-33-25-36-28(42(5)6)39-29(37-25)43(7)8/h30-31H,9-23H2,1-8H3,(H,32,34,35,38)(H,33,36,37,39)
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 2.90E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105131
PNG
(CHEMBL553511 | N1,N9-Di(3-(((4,6-(dimethylamino-1,...)
Show SMILES CNc1nc(CN(CCCNCCCCCCCCCNCCCN(Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)Cc2nc(NC)nc(NC)n2)nc(NC)n1
Show InChI InChI=1S/C39H72N24/c1-40-32-50-28(51-33(41-2)58-32)24-62(25-29-52-34(42-3)59-35(43-4)53-29)22-16-20-48-18-14-12-10-9-11-13-15-19-49-21-17-23-63(26-30-54-36(44-5)60-37(45-6)55-30)27-31-56-38(46-7)61-39(47-8)57-31/h48-49H,9-27H2,1-8H3,(H2,40,41,50,51,58)(H2,42,43,52,53,59)(H2,44,45,54,55,60)(H2,46,47,56,57,61)
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 3.00E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148769
PNG
((R)-Phosphoric acid mono-((R)-3-carbamoyl-2,3-dihy...)
Show SMILES NC(=O)[C@H](O)[C@H](O)COP(O)(O)=O
Show InChI InChI=1S/C4H10NO7P/c5-4(8)3(7)2(6)1-12-13(9,10)11/h2-3,6-7H,1H2,(H2,5,8)(H2,9,10,11)/t2-,3-/m1/s1
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 3.92E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148785
PNG
(((R)-2-Acetoxy-3-phosphonooxy-propane-1-sulfinyl)-...)
Show SMILES CC(=O)O[C@H](COP(O)(O)=O)CS(=O)CC(O)=O
Show InChI InChI=1S/C7H13O9PS/c1-5(8)16-6(2-15-17(11,12)13)3-18(14)4-7(9)10/h6H,2-4H2,1H3,(H,9,10)(H2,11,12,13)/t6-,18?/m1/s1
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 4.00E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105136
PNG
(CHEMBL552613 | N2-(3-[2-(3-[(4,6-Diamino-1,3,5-tri...)
Show SMILES Nc1nc(N)nc(NCCCNC2CCCCC2NCCCNc2nc(N)nc(N)n2)n1
Show InChI InChI=1S/C18H34N14/c19-13-27-14(20)30-17(29-13)25-9-3-7-23-11-5-1-2-6-12(11)24-8-4-10-26-18-31-15(21)28-16(22)32-18/h11-12,23-24H,1-10H2,(H5,19,20,25,27,29,30)(H5,21,22,26,28,31,32)
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 5.50E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Ovis aries)		BDBM50322321
PNG
(5-phospho-D-ribonate | CHEMBL1173785)
Show SMILES O[C@@H](COP(O)(O)=O)[C@H](O)[C@H](O)C(O)=O |r|
Show InChI InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3-,4-/m0/s1
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 6.65E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of sheep 6PGDH expressed in Escherichia coli by spectroscopy

Bioorg Med Chem 18: 5056-62 (2010)


Article DOI: 10.1016/j.bmc.2010.05.077
BindingDB Entry DOI: 10.7270/Q2X34ZDH
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105130
PNG
(CHEMBL543639 | N2-(3-[4-(3-[(4,6-Diamino-1,3,5-tri...)
Show SMILES Nc1nc(N)nc(NCCCNCCCCNCCCNc2nc(N)nc(N)n2)n1
Show InChI InChI=1S/C16H32N14/c17-11-25-12(18)28-15(27-11)23-9-3-7-21-5-1-2-6-22-8-4-10-24-16-29-13(19)26-14(20)30-16/h21-22H,1-10H2,(H5,17,18,23,25,27,28)(H5,19,20,24,26,29,30)
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 7.20E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105144
PNG
(CHEMBL543884 | N1,N9-Di(3-(di((4,6-diamino-1,3,5-t...)
Show SMILES Nc1nc(N)nc(CN(CCCNCCCCCCCCCNCCCN(Cc2nc(N)nc(N)n2)Cc2nc(N)nc(N)n2)Cc2nc(N)nc(N)n2)n1
Show InChI InChI=1S/C31H56N24/c32-24-42-20(43-25(33)50-24)16-54(17-21-44-26(34)51-27(35)45-21)14-8-12-40-10-6-4-2-1-3-5-7-11-41-13-9-15-55(18-22-46-28(36)52-29(37)47-22)19-23-48-30(38)53-31(39)49-23/h40-41H,1-19H2,(H4,32,33,42,43,50)(H4,34,35,44,45,51)(H4,36,37,46,47,52)(H4,38,39,48,49,53)
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 8.20E+4n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148779
PNG
(Acetic acid (1R,2R)-2-acetoxy-1-(acetyl-benzyloxy-...)
Show SMILES CC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)[C@@H](OC(C)=O)C(=O)N(OCc1ccccc1)C(C)=O
Show InChI InChI=1S/C31H34NO11P/c1-23(33)32(38-19-26-13-7-4-8-14-26)31(36)30(43-25(3)35)29(42-24(2)34)22-41-44(37,39-20-27-15-9-5-10-16-27)40-21-28-17-11-6-12-18-28/h4-18,29-30H,19-22H2,1-3H3/t29-,30-/m1/s1
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 1.09E+5n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105127
PNG
(CHEMBL538771 | N2-(3-[4-(3-[(4,6-Diamino-1,3,5-tri...)
Show SMILES Nc1nc(N)nc(NCCCNC2CCC(CC2)NCCCNc2nc(N)nc(N)n2)n1 |(20.82,-6.5,;20.82,-4.97,;22.14,-4.21,;22.14,-2.68,;23.49,-1.89,;20.82,-1.91,;19.5,-2.68,;18.18,-1.91,;16.83,-2.68,;15.53,-1.89,;14.18,-2.65,;12.86,-1.86,;11.54,-2.63,;10.45,-3.72,;8.99,-2.68,;7.73,-2.77,;8.83,-1.68,;10.22,-2.7,;6.41,-2,;5.09,-2.79,;3.74,-2.03,;2.42,-2.79,;1.1,-2.05,;-.22,-2.82,;-.22,-4.37,;-1.57,-5.14,;-1.57,-6.67,;-2.89,-4.37,;-2.89,-2.84,;-4.22,-2.03,;-1.57,-2.05,;19.5,-4.21,)|
Show InChI InChI=1S/C18H34N14/c19-13-27-14(20)30-17(29-13)25-9-1-7-23-11-3-5-12(6-4-11)24-8-2-10-26-18-31-15(21)28-16(22)32-18/h11-12,23-24H,1-10H2,(H5,19,20,25,27,29,30)(H5,21,22,26,28,31,32)
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 1.25E+5n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
Adenosine transporter 1


(Trypanosoma brucei)		BDBM50105122
PNG
(CHEMBL554860 | N2-(3-[2-(3-[(4,6-Diamino-1,3,5-tri...)
Show SMILES CC(CNCCCNc1nc(N)nc(N)n1)NCCCNc1nc(N)nc(N)n1
Show InChI InChI=1S/C15H30N14/c1-9(21-5-3-7-23-15-28-12(18)25-13(19)29-15)8-20-4-2-6-22-14-26-10(16)24-11(17)27-14/h9,20-21H,2-8H2,1H3,(H5,16,17,22,24,26,27)(H5,18,19,23,25,28,29)
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 1.63E+5n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei

J Med Chem 44: 3440-52 (2001)


BindingDB Entry DOI: 10.7270/Q2VD706V
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148779
PNG
(Acetic acid (1R,2R)-2-acetoxy-1-(acetyl-benzyloxy-...)
Show SMILES CC(=O)O[C@H](COP(=O)(OCc1ccccc1)OCc1ccccc1)[C@@H](OC(C)=O)C(=O)N(OCc1ccccc1)C(C)=O
Show InChI InChI=1S/C31H34NO11P/c1-23(33)32(38-19-26-13-7-4-8-14-26)31(36)30(43-25(3)35)29(42-24(2)34)22-41-44(37,39-20-27-15-9-5-10-16-27)40-21-28-17-11-6-12-18-28/h4-18,29-30H,19-22H2,1-3H3/t29-,30-/m1/s1
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 1.92E+5n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148770
PNG
(((R)-2-Hydroxy-3-phosphonooxy-propane-1-sulfinyl)-...)
Show SMILES O[C@H](COP(O)(O)=O)CS(=O)CC(O)=O
Show InChI InChI=1S/C5H11O8PS/c6-4(1-13-14(9,10)11)2-15(12)3-5(7)8/h4,6H,1-3H2,(H,7,8)(H2,9,10,11)/t4-,15?/m1/s1
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 1.98E+5n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148778
PNG
(CHEMBL114894 | Phosphoric acid mono-((R)-(R)-5-car...)
Show SMILES CC1(C)O[C@H](COP(O)(O)=O)[C@@H](O1)C(N)=O
Show InChI InChI=1S/C7H14NO7P/c1-7(2)14-4(3-13-16(10,11)12)5(15-7)6(8)9/h4-5H,3H2,1-2H3,(H2,8,9)(H2,10,11,12)/t4-,5-/m1/s1
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 5.88E+5n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of Trypanosoma brucei expressed in Escherichia coli

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
6-phosphogluconate dehydrogenase, decarboxylating


(Homo sapiens (Human))		BDBM50148785
PNG
(((R)-2-Acetoxy-3-phosphonooxy-propane-1-sulfinyl)-...)
Show SMILES CC(=O)O[C@H](COP(O)(O)=O)CS(=O)CC(O)=O
Show InChI InChI=1S/C7H13O9PS/c1-5(8)16-6(2-15-17(11,12)13)3-18(14)4-7(9)10/h6H,2-4H2,1H3,(H,9,10)(H2,11,12,13)/t6-,18?/m1/s1
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 6.25E+5n/an/an/an/an/an/an/an/a



Cardiff University

Curated by ChEMBL


Assay Description
Inhibition constant against 6-phosphogluconate dehydrogenase of sheep liver

J Med Chem 47: 3427-37 (2004)


Article DOI: 10.1021/jm031066i
BindingDB Entry DOI: 10.7270/Q2S1837H
More data for this
Ligand-Target Pair
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