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Compile Data Set for Download or QSAR

Found 40 hits with Last Name = 'hunter' and Initial = 'wn'   
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
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31801
PNG
(2-aminobenzimidazole deriv., 12)
Show SMILES Nc1nc2cccc(-c3ccccc3)c2n1Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C20H15Cl2N3/c21-16-10-9-13(11-17(16)22)12-25-19-15(14-5-2-1-3-6-14)7-4-8-18(19)24-20(25)23/h1-11H,12H2,(H2,23,24)
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7 -46.2n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial


(Homo sapiens (Human))
BDBM50123588
PNG
(CHEMBL297258)
Show SMILES Nc1nc2NCC3CN(C(=O)N3c2c(=O)[nH]1)c1ccc(cc1)C(=O)NC(CCC(O)=O)C(O)=O
Show InChI InChI=1/C20H21N7O7/c21-19-24-15-14(17(31)25-19)27-11(7-22-15)8-26(20(27)34)10-3-1-9(2-4-10)16(30)23-12(18(32)33)5-6-13(28)29/h1-4,11-12H,5-8H2,(H,23,30)(H,28,29)(H,32,33)(H4,21,22,24,25,31)
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29n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Competitive inhibition of human FolD dehydrogenase activity


J Med Chem 58: 7938-48 (2015)


BindingDB Entry DOI: 10.7270/Q2SN0BSR
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM18050
PNG
(2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)a...)
Show SMILES CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O |r|
Show InChI InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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39n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31800
PNG
(2-aminobenzimidazole deriv., 11)
Show SMILES CCCOc1cccc2nc(N)n(Cc3ccc(Cl)c(Cl)c3)c12
Show InChI InChI=1S/C17H17Cl2N3O/c1-2-8-23-15-5-3-4-14-16(15)22(17(20)21-14)10-11-6-7-12(18)13(19)9-11/h3-7,9H,2,8,10H2,1H3,(H2,20,21)
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47 -41.5n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Pteridine reductase 1


(Leishmania major)
BDBM50303504
PNG
(2,4-diamino-6,7-diisopropylpteridin-1-ium | 6,7-bi...)
Show SMILES CC(C)c1nc2nc(N)nc(N)c2nc1C(C)C
Show InChI InChI=1S/C12H18N6/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11/h5-6H,1-4H3,(H4,13,14,16,17,18)
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240n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31798
PNG
(2-aminobenzimidazole deriv., 9)
Show SMILES Nc1nc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H11Cl2N3/c15-10-6-5-9(7-11(10)16)8-19-13-4-2-1-3-12(13)18-14(19)17/h1-7H,8H2,(H2,17,18)
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400 -36.3n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31799
PNG
(2-aminobenzimidazole deriv., 10)
Show SMILES Nc1nc2cccc(Cl)c2n1Cc1ccc(Cl)c(Cl)c1
Show InChI InChI=1S/C14H10Cl3N3/c15-9-5-4-8(6-11(9)17)7-20-13-10(16)2-1-3-12(13)19-14(20)18/h1-6H,7H2,(H2,18,19)
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510 -35.7n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Pteridine reductase 1


(Leishmania major)
BDBM50303518
PNG
(2,4-diamino-6-(benzylthio)pyrimidin-1-ium | 6-(ben...)
Show SMILES Nc1cc(SCc2ccccc2)nc(N)n1
Show InChI InChI=1S/C11H12N4S/c12-9-6-10(15-11(13)14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)
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600n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50303514
PNG
(2-amino-6-(1,3-benzodioxol-5-yl)-4-oxo-4,7-dihydro...)
Show SMILES Nc1nc2[nH]c(c(C#N)c2c(=O)[nH]1)-c1ccc2OCOc2c1
Show InChI InChI=1S/C14H9N5O3/c15-4-7-10-12(18-14(16)19-13(10)20)17-11(7)6-1-2-8-9(3-6)22-5-21-8/h1-3H,5H2,(H4,16,17,18,19,20)
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2.60E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50303519
PNG
(6-[(4'-Methoxybenzyl)sulfanyl]-2,4-pyrimidinediami...)
Show SMILES COc1ccc(CSc2cc(N)nc(N)n2)cc1
Show InChI InChI=1S/C12H14N4OS/c1-17-9-4-2-8(3-5-9)7-18-11-6-10(13)15-12(14)16-11/h2-6H,7H2,1H3,(H4,13,14,15,16)
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2.70E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM6644
PNG
(6‐phenylpteridine‐2,4,7‐triamine...)
Show SMILES Nc1nc(N)c2nc(c(N)nc2n1)-c1ccccc1
Show InChI InChI=1S/C12H11N7/c13-9-7(6-4-2-1-3-5-6)16-8-10(14)18-12(15)19-11(8)17-9/h1-5H,(H6,13,14,15,17,18,19)
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3.40E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50303512
PNG
(2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-p...)
Show SMILES COc1ccc(cc1)-c1[nH]c2nc(N)[nH]c(=O)c2c1C#N
Show InChI InChI=1S/C14H11N5O2/c1-21-8-4-2-7(3-5-8)11-9(6-15)10-12(17-11)18-14(16)19-13(10)20/h2-5H,1H3,(H4,16,17,18,19,20)
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3.40E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50303513
PNG
(2-amino-6-(3-formylphenyl)-4-oxo-4,7-dihydro-3H-py...)
Show SMILES Nc1nc2[nH]c(c(C#N)c2c(=O)[nH]1)-c1cccc(C=O)c1
Show InChI InChI=1S/C14H9N5O2/c15-5-9-10-12(18-14(16)19-13(10)21)17-11(9)8-3-1-2-7(4-8)6-20/h1-4,6H,(H4,16,17,18,19,21)
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4.20E+3n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31795
PNG
(2-aminobenzimidazole deriv., 6)
Show SMILES Cc1cccc(c1)-c1ccc2nc(N)[nH]c2c1
Show InChI InChI=1S/C14H13N3/c1-9-3-2-4-10(7-9)11-5-6-12-13(8-11)17-14(15)16-12/h2-8H,1H3,(H3,15,16,17)
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9.80E+3 -28.4n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31794
PNG
(2-aminobenzimidazole deriv., 4 | 5-Chloro-1H-benzo...)
Show SMILES Nc1nc2ccc(Cl)cc2[nH]1
Show InChI InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)11-7(9)10-5/h1-3H,(H3,9,10,11)
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1.06E+4 -28.2n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pteridine reductase 1


(Leishmania major)
BDBM50303505
PNG
(6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine |...)
Show SMILES CC1=Nc2c(N)nc(N)nc2NC1(C)C |t:1|
Show InChI InChI=1S/C9H14N6/c1-4-9(2,3)15-7-5(12-4)6(10)13-8(11)14-7/h1-3H3,(H5,10,11,13,14,15)
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1.20E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50303511
PNG
(2-amino-6-(4-ethylphenyl)-4-oxo-4,7-dihydro-3H-pyr...)
Show SMILES CCc1ccc(cc1)-c1[nH]c2nc(N)[nH]c(=O)c2c1C#N
Show InChI InChI=1S/C15H13N5O/c1-2-8-3-5-9(6-4-8)12-10(7-16)11-13(18-12)19-15(17)20-14(11)21/h3-6H,2H2,1H3,(H4,17,18,19,20,21)
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1.64E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31791
PNG
(2-aminobenzothiazole deriv., 2)
Show SMILES COC(=O)c1ccc2nc(N)sc2c1
Show InChI InChI=1S/C9H8N2O2S/c1-13-8(12)5-2-3-6-7(4-5)14-9(10)11-6/h2-4H,1H3,(H2,10,11)
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2.11E+4 -26.5n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31797
PNG
(2-aminobenzimidazole deriv., 8)
Show SMILES Nc1nc2ccccc2n1CCc1ccccc1
Show InChI InChI=1S/C15H15N3/c16-15-17-13-8-4-5-9-14(13)18(15)11-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,16,17)
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2.39E+4 -26.2n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Pteridine reductase 1


(Leishmania major)
BDBM50303507
PNG
(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimid...)
Show SMILES Nc1nc2[nH]cc(C#N)c2c(=O)[nH]1
Show InChI InChI=1S/C7H5N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,(H4,9,10,11,12,13)
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>2.70E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50303506
PNG
(2-amino-3H-pyrrolo[2,3-d]pyrimidine-4(7H)-thione |...)
Show SMILES Nc1nc2[nH]ccc2c(=S)[nH]1
Show InChI InChI=1S/C6H6N4S/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)
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>2.70E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50028122
PNG
(2-Amino-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one ...)
Show SMILES Nc1nc2[nH]ccc2c(=O)[nH]1
Show InChI InChI=1S/C6H6N4O/c7-6-9-4-3(1-2-8-4)5(11)10-6/h1-2H,(H4,7,8,9,10,11)
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>2.70E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50303509
PNG
(2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d...)
Show SMILES Nc1nc2[nH]c(Br)c(C#N)c2c(=O)[nH]1
Show InChI InChI=1S/C7H4BrN5O/c8-4-2(1-9)3-5(11-4)12-7(10)13-6(3)14/h(H4,10,11,12,13,14)
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>2.70E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50303510
PNG
(2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-...)
Show SMILES Nc1nc2[nH]c(c(C#N)c2c(=O)[nH]1)-c1ccccc1
Show InChI InChI=1S/C13H9N5O/c14-6-8-9-11(17-13(15)18-12(9)19)16-10(8)7-4-2-1-3-5-7/h1-5H,(H4,15,16,17,18,19)
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>2.70E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50303508
PNG
(2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2...)
Show SMILES Nc1nc2[nH]cc(CCc3ccccc3)c2c(=O)[nH]1
Show InChI InChI=1S/C14H14N4O/c15-14-17-12-11(13(19)18-14)10(8-16-12)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H4,15,16,17,18,19)
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>2.70E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50303516
PNG
(2,4-diamino-6-(cyclopropylamino)pyrimidin-1-ium | ...)
Show SMILES Nc1cc(NC2CC2)nc(N)n1
Show InChI InChI=1S/C7H11N5/c8-5-3-6(10-4-1-2-4)12-7(9)11-5/h3-4H,1-2H2,(H5,8,9,10,11,12)
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>2.70E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50303517
PNG
(2,4-diamino-6-(p-tolylthio)pyrimidin-1-ium | 6-[(4...)
Show SMILES Cc1ccc(Sc2cc(N)nc(N)n2)cc1
Show InChI InChI=1S/C11H12N4S/c1-7-2-4-8(5-3-7)16-10-6-9(12)14-11(13)15-10/h2-6H,1H3,(H4,12,13,14,15)
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2.70E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50303515
PNG
(2,4,6-triaminopyrimidin-1-ium | CHEMBL571518 | PYR...)
Show SMILES Nc1cc(N)nc(N)n1
Show InChI InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9)
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>2.70E+4n/an/an/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major recombinant PTR1


J Med Chem 53: 221-9 (2010)


Article DOI: 10.1021/jm901059x
BindingDB Entry DOI: 10.7270/Q2H132XP
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31793
PNG
(2-aminobenzothiazole deriv., 3)
Show SMILES Nc1nc2ccc(cc2s1)C(=O)N1CCCCC1
Show InChI InChI=1S/C13H15N3OS/c14-13-15-10-5-4-9(8-11(10)18-13)12(17)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7H2,(H2,14,15)
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1.41E+5 -21.8n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM31796
PNG
(2-aminobenzimidazole deriv., 7)
Show SMILES CCn1c(N)nc2ccccc12
Show InChI InChI=1S/C9H11N3/c1-2-12-8-6-4-3-5-7(8)11-9(12)10/h3-6H,2H2,1H3,(H2,10,11)
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>2.00E+5>-21.0n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Pteridine Reductase 1 (PTR1)


(Trypanosoma brucei brucei)
BDBM7960
PNG
(1H-1,3-benzodiazol-2-amine | 2-Aminobenzimidazole ...)
Show SMILES Nc1nc2ccccc2[nH]1
Show InChI InChI=1S/C7H7N3/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H,(H3,8,9,10)
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2.88E+5 -20.1n/an/an/an/an/a6.023



University of Dundee



Assay Description
TbPTR1 activity was measured in 96-well microtiter plates via reduction of cytochrome c (cytc) as a result of the enzymatic production of tetrahydrob...


J Med Chem 52: 4454-65 (2009)


Article DOI: 10.1021/jm900414x
BindingDB Entry DOI: 10.7270/Q28050X3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31913
PNG
(1-beta-D-arabinofuranosylcytosine 5-monophosphate ...)
Show SMILES Nc1ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)c(=O)n1
Show InChI InChI=1S/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7+,8-/m1/s1
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n/an/an/a 1.89E+7n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)


Article DOI: 10.1021/jm801475n
BindingDB Entry DOI: 10.7270/Q23B5XGB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31912
PNG
(4-(5-amino-1,3,4-oxadiazol-2-yl)-1,2,5-oxadiazol-3...)
Show SMILES Nc1nnc(o1)-c1nonc1N
Show InChI InChI=1S/C4H4N6O2/c5-2-1(9-12-10-2)3-7-8-4(6)11-3/h(H2,5,10)(H2,6,8)
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n/an/an/an/an/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)


Article DOI: 10.1021/jm801475n
BindingDB Entry DOI: 10.7270/Q23B5XGB
More data for this
Ligand-Target Pair
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31911
PNG
(2-[(2,6-diaminopyrimidin-4-yl)sulfanyl]acetamide, ...)
Show SMILES NC(=O)CSc1cc(N)nc(N)n1
Show InChI InChI=1S/C6H9N5OS/c7-3-1-5(11-6(9)10-3)13-2-4(8)12/h1H,2H2,(H2,8,12)(H4,7,9,10,11)
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n/an/an/an/an/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)


Article DOI: 10.1021/jm801475n
BindingDB Entry DOI: 10.7270/Q23B5XGB
More data for this
Ligand-Target Pair
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31916
PNG
(Tryptophanhydroxamate, 13)
Show SMILES N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NO |r|
Show InChI InChI=1S/C11H13N3O2/c12-9(11(15)14-16)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13,16H,5,12H2,(H,14,15)/t9-/m0/s1
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n/an/an/a 1.92E+3n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)


Article DOI: 10.1021/jm801475n
BindingDB Entry DOI: 10.7270/Q23B5XGB
More data for this
Ligand-Target Pair
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31909
PNG
(Cytidine 2,3-cyclic phosphate, 6)
Show SMILES Nc1ccn([C@H]2O[C@@H](CO)[C@H]3OP(O)(=O)O[C@@H]23)c(=O)n1 |r|
Show InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-7-6(4(3-13)17-8)18-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6+,7+,8-/m0/s1
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n/an/an/a 2.05E+7n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)


Article DOI: 10.1021/jm801475n
BindingDB Entry DOI: 10.7270/Q23B5XGB
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31907
PNG
(5-oxopentanoic acid, 4)
Show SMILES OC(=O)CCCC(=O)NC1=CC2OCOC2C=C1 |c:17,t:9|
Show InChI InChI=1S/C12H15NO5/c14-11(2-1-3-12(15)16)13-8-4-5-9-10(6-8)18-7-17-9/h4-6,9-10H,1-3,7H2,(H,13,14)(H,15,16)
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n/an/an/an/an/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)


Article DOI: 10.1021/jm801475n
BindingDB Entry DOI: 10.7270/Q23B5XGB
More data for this
Ligand-Target Pair
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31914
PNG
(4-amino-1-[(2R,3R,4S,5R)-3, 4-dihydroxy-5-(hydroxy...)
Show SMILES Nc1nc(=O)n(cc1F)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
Show InChI InChI=1S/C9H12FN3O5/c10-3-1-13(9(17)12-7(3)11)8-6(16)5(15)4(2-14)18-8/h1,4-6,8,14-16H,2H2,(H2,11,12,17)/t4-,5-,6-,8-/m1/s1
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n/an/an/a 2.02E+6n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)


Article DOI: 10.1021/jm801475n
BindingDB Entry DOI: 10.7270/Q23B5XGB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31915
PNG
(CDV | Cidofovir | HPMPC | US10071110, Compound Cid...)
Show SMILES Nc1ccn(C[C@@H](CO)OCP(O)(O)=O)c(=O)n1 |r|
Show InChI InChI=1S/C8H14N3O6P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)/t6-/m0/s1
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n/an/an/a 4.00E+7n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)


Article DOI: 10.1021/jm801475n
BindingDB Entry DOI: 10.7270/Q23B5XGB
More data for this
Ligand-Target Pair
2C-methyl-D-erythritol-2,4-cyclodiphosphate synthase (IspF)


(Escherichia coli (strain K12))
BDBM31910
PNG
(Cyclic CMP, 7)
Show SMILES Nc1ccn([C@@H]2O[C@@H]3COP(O)(=O)O[C@H]3[C@H]2O)c(=O)n1 |r|
Show InChI InChI=1S/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1
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n/an/an/a 9.00E+5n/an/an/a7.010



University of Dundee



Assay Description
An SPR assay was used to determine the binding affinities of compounds. Experiments were performed on a Biacore 3000 (Biacore, Uppsala, Sweden) instr...


J Med Chem 52: 2531-42 (2009)


Article DOI: 10.1021/jm801475n
BindingDB Entry DOI: 10.7270/Q23B5XGB
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)