Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50039004 Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
Pteridine reductase 1
(Leishmania major) | BDBM18050
(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 | PDB MMDB
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| 39 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 Structure (crystal) |
Pteridine reductase 1
(Leishmania major) | BDBM50303504
(2,4-diamino-6,7-diisopropylpteridin-1-ium | 6,7-bi...)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) | PDB MMDB
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| 240 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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) | BDBM50303518
(2,4-diamino-6-(benzylthio)pyrimidin-1-ium | 6-(ben...)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) | PDB MMDB
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| 600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
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| 2.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(6-[(4'-Methoxybenzyl)sulfanyl]-2,4-pyrimidinediami...)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) | PDB MMDB
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| 2.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(6‐phenylpteridine‐2,4,7‐triamine...)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) | PDB MMDB
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| 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(2-amino-6-(4-methoxyphenyl)-4-oxo-4,7-dihydro-3H-p...)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) | PDB MMDB
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| 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(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) | PDB MMDB
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| 4.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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) | BDBM50303505
(6,7,7-trimethyl-7,8-dihydropteridine-2,4-diamine |...)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) | PDB MMDB
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| 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(2-amino-6-(4-ethylphenyl)-4-oxo-4,7-dihydro-3H-pyr...)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) | PDB MMDB
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| 1.64E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(2,4,6-triaminopyrimidin-1-ium | CHEMBL571518 | PYR...)Show InChI InChI=1S/C4H7N5/c5-2-1-3(6)9-4(7)8-2/h1H,(H6,5,6,7,8,9) | PDB MMDB
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| Article PubMed
| >2.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(2,4-diamino-6-(cyclopropylamino)pyrimidin-1-ium | ...)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) | PDB MMDB
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| CHEMBL PC cid PC sid UniChem
| Article PubMed
| >2.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(2,4-diamino-6-(p-tolylthio)pyrimidin-1-ium | 6-[(4...)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) | PDB MMDB
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| Article PubMed
| 2.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(2-Amino-3,7-dihydro-pyrrolo[2,3-d]pyrimidin-4-one ...)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) | PDB MMDB
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| >2.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(2-amino-5-(2-phenylethyl)-3,7-dihydro-4H-pyrrolo[2...)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) | PDB MMDB
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| CHEMBL MMDB PC cid PC sid PDB UniChem
| Article PubMed
| >2.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimid...)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) | PDB MMDB
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| >2.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(2-amino-4-oxo-6-phenyl-4,7-dihydro-3H-pyrrolo[2,3-...)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) | PDB MMDB
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| >2.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(2-amino-6-bromo-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d...)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) | PDB MMDB
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| CHEMBL MMDB PC cid PC sid PDB UniChem
| Article PubMed
| >2.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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
(2-amino-3H-pyrrolo[2,3-d]pyrimidine-4(7H)-thione |...)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) | PDB MMDB
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UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| CHEMBL PC cid PC sid UniChem
Patents
| Article PubMed
| >2.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/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 | |