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Compile Data Set for Download or QSAR

Found 80 hits Enz. Inhib. hit(s) with Target = 'Pteridine reductase 1'   
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


(Leishmania major)
BDBM50071579
PNG
(CHEMBL3410464)
Show SMILES Nc1nc(N)c2cc(NCCn3c(nc4cc(Cl)c(Cl)cc34)C(F)(F)F)ccc2n1
Show InChI InChI=1S/C18H14Cl2F3N7/c19-10-6-13-14(7-11(10)20)30(16(27-13)18(21,22)23)4-3-26-8-1-2-12-9(5-8)15(24)29-17(25)28-12/h1-2,5-7,26H,3-4H2,(H4,24,25,28,29)
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n/an/an/a 93n/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Binding affinity to Leishmania major pteridine reductase 1


Eur J Med Chem 92: 314-31 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.051
BindingDB Entry DOI: 10.7270/Q2542Q91
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM84608
PNG
(2,4-diamino-6-nitro-quinazoline, 1a)
Show SMILES Nc1nc(N)c2cc(ccc2n1)[N+]([O-])=O
Show InChI InChI=1S/C8H7N5O2/c9-7-5-3-4(13(14)15)1-2-6(5)11-8(10)12-7/h1-3H,(H4,9,10,11,12)
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n/an/an/a 262n/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Binding affinity to Leishmania major pteridine reductase 1


Eur J Med Chem 92: 314-31 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.051
BindingDB Entry DOI: 10.7270/Q2542Q91
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50071576
PNG
(CHEMBL3410463)
Show SMILES Nc1nc(N)c2cc(NCc3ccc(cc3)[N+]([O-])=O)ccc2n1
Show InChI InChI=1S/C15H14N6O2/c16-14-12-7-10(3-6-13(12)19-15(17)20-14)18-8-9-1-4-11(5-2-9)21(22)23/h1-7,18H,8H2,(H4,16,17,19,20)
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n/an/an/a 1.43E+3n/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Binding affinity to Leishmania major pteridine reductase 1


Eur J Med Chem 92: 314-31 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.051
BindingDB Entry DOI: 10.7270/Q2542Q91
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50071577
PNG
(CHEMBL174153)
Show SMILES Nc1nc(N)c2cc(NCc3ccc(O)cc3)ccc2n1
Show InChI InChI=1S/C15H15N5O/c16-14-12-7-10(3-6-13(12)19-15(17)20-14)18-8-9-1-4-11(21)5-2-9/h1-7,18,21H,8H2,(H4,16,17,19,20)
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n/an/an/a 2.40E+3n/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Binding affinity to Leishmania major pteridine reductase 1


Eur J Med Chem 92: 314-31 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.051
BindingDB Entry DOI: 10.7270/Q2542Q91
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50071578
PNG
(CHEMBL546890)
Show SMILES COc1ccc(CNc2ccc3nc(N)nc(N)c3c2)cc1
Show InChI InChI=1S/C16H17N5O/c1-22-12-5-2-10(3-6-12)9-19-11-4-7-14-13(8-11)15(17)21-16(18)20-14/h2-8,19H,9H2,1H3,(H4,17,18,20,21)
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n/an/an/a 2.85E+3n/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Binding affinity to Leishmania major pteridine reductase 1


Eur J Med Chem 92: 314-31 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.051
BindingDB Entry DOI: 10.7270/Q2542Q91
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50404663
PNG
(CHEMBL6885 | QUINAZOLINE-2,4,6-TRIAMINE)
Show SMILES Nc1ccc2nc(N)nc(N)c2c1
Show InChI InChI=1S/C8H9N5/c9-4-1-2-6-5(3-4)7(10)13-8(11)12-6/h1-3H,9H2,(H4,10,11,12,13)
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n/an/an/a 5.88E+4n/an/an/an/an/a



Universidad Nacional Aut£noma de M£xico

Curated by ChEMBL


Assay Description
Binding affinity to Leishmania major pteridine reductase 1


Eur J Med Chem 92: 314-31 (2015)


Article DOI: 10.1016/j.ejmech.2014.12.051
BindingDB Entry DOI: 10.7270/Q2542Q91
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)
Pteridine reductase 1


(Leishmania major)
BDBM50398391
PNG
(CHEMBL2178602)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(CCO)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C23H28N8O4/c1-35-22(34)15-6-8-30(9-7-15)21(33)14-2-4-17(5-3-14)31(10-11-32)13-16-12-26-20-18(27-16)19(24)28-23(25)29-20/h2-5,12,15,32H,6-11,13H2,1H3,(H4,24,25,26,28,29)
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30n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398394
PNG
(CHEMBL1232702)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(cc1)N(C)Cc1cnc2nc(N)nc(N)c2n1
Show InChI InChI=1S/C22H26N8O3/c1-29(12-15-11-25-19-17(26-15)18(23)27-22(24)28-19)16-5-3-13(4-6-16)20(31)30-9-7-14(8-10-30)21(32)33-2/h3-6,11,14H,7-10,12H2,1-2H3,(H4,23,24,25,27,28)
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37n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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
3D
3D Structure (crystal)
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)
BDBM50398392
PNG
(CHEMBL2178603)
Show SMILES CCc1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C23H28N8O3/c1-3-13-4-5-15(10-17(13)21(32)31-8-6-14(7-9-31)22(33)34-2)26-11-16-12-27-20-18(28-16)19(24)29-23(25)30-20/h4-5,10,12,14,26H,3,6-9,11H2,1-2H3,(H4,24,25,27,29,30)
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60n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398390
PNG
(CHEMBL2177120)
Show SMILES CCc1cc(ccc1NCc1cnc2nc(N)nc(N)c2n1)C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C23H28N8O3/c1-3-13-10-15(21(32)31-8-6-14(7-9-31)22(33)34-2)4-5-17(13)26-11-16-12-27-20-18(28-16)19(24)29-23(25)30-20/h4-5,10,12,14,26H,3,6-9,11H2,1-2H3,(H4,24,25,27,29,30)
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78n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398389
PNG
(CHEMBL2178601)
Show SMILES CCOC(=O)CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N1CCC(CC1)C(=O)OC
Show InChI InChI=1S/C25H30N8O5/c1-3-38-19(34)14-33(13-17-12-28-22-20(29-17)21(26)30-25(27)31-22)18-6-4-15(5-7-18)23(35)32-10-8-16(9-11-32)24(36)37-2/h4-7,12,16H,3,8-11,13-14H2,1-2H3,(H4,26,27,28,30,31)
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100n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398395
PNG
(CHEMBL1232399)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
Show InChI InChI=1S/C21H24N8O3/c1-32-20(31)13-6-8-29(9-7-13)19(30)12-2-4-14(5-3-12)24-10-15-11-25-18-16(26-15)17(22)27-21(23)28-18/h2-5,11,13,24H,6-10H2,1H3,(H4,22,23,25,27,28)
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100n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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180n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pteridine reductase 1


(Leishmania major)
BDBM50398396
PNG
(CHEMBL2178600)
Show SMILES COC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cn1
Show InChI InChI=1S/C20H23N9O3/c1-32-19(31)11-4-6-29(7-5-11)18(30)14-3-2-12(8-24-14)23-9-13-10-25-17-15(26-13)16(21)27-20(22)28-17/h2-3,8,10-11,23H,4-7,9H2,1H3,(H4,21,22,25,27,28)
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210n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
More data for this
Ligand-Target Pair
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


(Leishmania major)
BDBM50398393
PNG
(CHEMBL2178599)
Show SMILES NC(=O)C1CCN(CC1)C(=O)c1ccc(NCc2cnc3nc(N)nc(N)c3n2)cc1
Show InChI InChI=1S/C20H23N9O2/c21-16-15-18(28-20(23)27-16)25-10-14(26-15)9-24-13-3-1-12(2-4-13)19(31)29-7-5-11(6-8-29)17(22)30/h1-4,10-11,24H,5-9H2,(H2,22,30)(H4,21,23,25,27,28)
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390n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
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)
BDBM50335107
PNG
(5-(4-aminopyridin-3-yl)-1,3,4-thiadiazol-2-amine |...)
Show SMILES Nc1nnc(s1)-c1cnccc1N
Show InChI InChI=1S/C7H7N5S/c8-5-1-2-10-3-4(5)6-11-12-7(9)13-6/h1-3H,(H2,8,10)(H2,9,12)
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2.00E+3n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis


J Agric Food Chem 59: 56-61 (2011)


Article DOI: 10.1021/jm1010572
BindingDB Entry DOI: 10.7270/Q27W6D6P
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50335105
PNG
(2-(5-Amino-[1,3,4]thiadiazol-2-yl)-4H-chromen-4-on...)
Show SMILES Nc1nnc(s1)-c1cc(=O)c2ccccc2o1
Show InChI InChI=1S/C11H7N3O2S/c12-11-14-13-10(17-11)9-5-7(15)6-3-1-2-4-8(6)16-9/h1-5H,(H2,12,14)
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2.00E+3n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis


J Agric Food Chem 59: 56-61 (2011)


Article DOI: 10.1021/jm1010572
BindingDB Entry DOI: 10.7270/Q27W6D6P
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50335104
PNG
(3-(5-Amino-[1,3,4]thiadiazol-2-yl)-1-(thiophen-2-y...)
Show SMILES Nc1nnc(CCC(=O)c2cccs2)s1
Show InChI InChI=1S/C9H9N3OS2/c10-9-12-11-8(15-9)4-3-6(13)7-2-1-5-14-7/h1-2,5H,3-4H2,(H2,10,12)
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2.00E+3n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis


J Agric Food Chem 59: 56-61 (2011)


Article DOI: 10.1021/jm1010572
BindingDB Entry DOI: 10.7270/Q27W6D6P
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)
BDBM50335098
PNG
(6-Nitro-benzothiazol-2-ylamine | 6-nitrobenzo[d]th...)
Show SMILES Nc1nc2ccc(cc2s1)[N+]([O-])=O
Show InChI InChI=1S/C7H5N3O2S/c8-7-9-5-2-1-4(10(11)12)3-6(5)13-7/h1-3H,(H2,8,9)
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3.00E+3n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis


J Agric Food Chem 59: 56-61 (2011)


Article DOI: 10.1021/jm1010572
BindingDB Entry DOI: 10.7270/Q27W6D6P
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)
BDBM30705
PNG
(CHEMBL744 | MLS000069369 | RILUZOLE | SMR000058231...)
Show SMILES Nc1nc2ccc(OC(F)(F)F)cc2s1
Show InChI InChI=1S/C8H5F3N2OS/c9-8(10,11)14-4-1-2-5-6(3-4)15-7(12)13-5/h1-3H,(H2,12,13)
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4.00E+3n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis


J Agric Food Chem 59: 56-61 (2011)


Article DOI: 10.1021/jm1010572
BindingDB Entry DOI: 10.7270/Q27W6D6P
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50398388
PNG
(CHEMBL2178604)
Show SMILES Nc1nc(N)c2nc(CNc3ccc(cc3)C(=O)N3CCC(CC3)C(O)=O)cnc2n1
Show InChI InChI=1S/C20H22N8O3/c21-16-15-17(27-20(22)26-16)24-10-14(25-15)9-23-13-3-1-11(2-4-13)18(29)28-7-5-12(6-8-28)19(30)31/h1-4,10,12,23H,5-9H2,(H,30,31)(H4,21,22,24,26,27)
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4.17E+3n/an/an/an/an/an/an/an/a



Universita` degli Studi di Sassari

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by spectrophotometric assay


J Med Chem 55: 8318-29 (2012)


Article DOI: 10.1021/jm300563f
BindingDB Entry DOI: 10.7270/Q2R49RXF
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


(Leishmania major)
BDBM50335103
PNG
(3-(5-Amino-[1,3,4]thiadiazol-2-yl)-1-(4-chlorophen...)
Show SMILES Nc1nnc(CCC(=O)c2ccc(Cl)cc2)s1
Show InChI InChI=1S/C11H10ClN3OS/c12-8-3-1-7(2-4-8)9(16)5-6-10-14-15-11(13)17-10/h1-4H,5-6H2,(H2,13,15)
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7.00E+3n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis


J Agric Food Chem 59: 56-61 (2011)


Article DOI: 10.1021/jm1010572
BindingDB Entry DOI: 10.7270/Q27W6D6P
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50335102
PNG
(3-Chloro-N-[5-(2-chloroethyl)-[1,3,4]thiadiazol-2-...)
Show SMILES ClCCC(=O)Nc1nnc(CCCl)s1
Show InChI InChI=1S/C7H9Cl2N3OS/c8-3-1-5(13)10-7-12-11-6(14-7)2-4-9/h1-4H2,(H,10,12,13)
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7.00E+3n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis


J Agric Food Chem 59: 56-61 (2011)


Article DOI: 10.1021/jm1010572
BindingDB Entry DOI: 10.7270/Q27W6D6P
More data for this
Ligand-Target Pair
Pteridine reductase 1


(Leishmania major)
BDBM50335101
PNG
(2-(1,3-Dioxoisoindolin-2-yl)-N-5-(1,3-dioxoisoindo...)
Show SMILES O=C(CN1C(=O)c2ccccc2C1=O)Nc1nnc(CN2C(=O)c3ccccc3C2=O)s1
Show InChI InChI=1S/C21H13N5O5S/c27-15(9-25-17(28)11-5-1-2-6-12(11)18(25)29)22-21-24-23-16(32-21)10-26-19(30)13-7-3-4-8-14(13)20(26)31/h1-8H,9-10H2,(H,22,24,27)
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9.00E+3n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis


J Agric Food Chem 59: 56-61 (2011)


Article DOI: 10.1021/jm1010572
BindingDB Entry DOI: 10.7270/Q27W6D6P
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
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)
BDBM50335097
PNG
(6-(methylsulfonyl)benzo[d]thiazol-2-amine | 6-Meth...)
Show SMILES CS(=O)(=O)c1ccc2nc(N)sc2c1
Show InChI InChI=1S/C8H8N2O2S2/c1-14(11,12)5-2-3-6-7(4-5)13-8(9)10-6/h2-4H,1H3,(H2,9,10)
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1.60E+4n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis


J Agric Food Chem 59: 56-61 (2011)


Article DOI: 10.1021/jm1010572
BindingDB Entry DOI: 10.7270/Q27W6D6P
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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PubMed
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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PubMed
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)
BDBM50335106
PNG
(5-(1H-benzo[d][1,2,3]triazol-5-yl)-[1,3,4]thiadiaz...)
Show SMILES Nc1nnc(s1)-c1ccc2nn[nH]c2c1
Show InChI InChI=1S/C8H6N6S/c9-8-13-12-7(15-8)4-1-2-5-6(3-4)11-14-10-5/h1-3H,(H2,9,13)(H,10,11,14)
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PubMed
2.40E+4n/an/an/an/an/an/an/an/a



Rutgers University

Curated by ChEMBL


Assay Description
Inhibition of Leishmania major PTR1 by Lineweaver-Burk analysis


J Agric Food Chem 59: 56-61 (2011)


Article DOI: 10.1021/jm1010572
BindingDB Entry DOI: 10.7270/Q27W6D6P
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)
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)
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)
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)
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)
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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PubMed
>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
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