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Compile Data Set for Download or QSAR

Found 135 hits with Last Name = 'huggan' and Initial = 'jk'   
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)
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
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257823
PNG
(CHEMBL4089551)
Show InChI InChI=1S/C13H10N6O2S/c14-5-8-6-17-12-10(8)11(18-13(15)19-12)7-1-3-9(4-2-7)22(16,20)21/h1-4,6H,(H2,16,20,21)(H3,15,17,18,19)
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80n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257884
PNG
(CHEMBL4065551)
Show InChI InChI=1S/C14H12N6O2S/c1-23(21,22)20-10-4-2-8(3-5-10)12-11-9(6-15)7-17-13(11)19-14(16)18-12/h2-5,7,20H,1H3,(H3,16,17,18,19)
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100n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
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
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257927
PNG
(CHEMBL4061406)
Show InChI InChI=1S/C14H11N5O2S/c1-22(20,21)10-4-2-8(3-5-10)12-11-9(6-15)7-17-13(11)19-14(16)18-12/h2-5,7H,1H3,(H3,16,17,18,19)
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300n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257824
PNG
(CHEMBL4074174)
Show InChI InChI=1S/C14H12N6O2S/c1-17-23(21,22)10-4-2-8(3-5-10)12-11-9(6-15)7-18-13(11)20-14(16)19-12/h2-5,7,17H,1H3,(H3,16,18,19,20)
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400n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
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
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257859
PNG
(CHEMBL4096206)
Show InChI InChI=1S/C12H11N5O2S/c13-12-16-10(9-5-6-15-11(9)17-12)7-1-3-8(4-2-7)20(14,18)19/h1-6H,(H2,14,18,19)(H3,13,15,16,17)
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610n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257822
PNG
(CHEMBL4088616)
Show InChI InChI=1S/C14H11N5O/c15-5-10-6-17-13-11(10)12(18-14(16)19-13)9-3-1-8(7-20)2-4-9/h1-4,6,20H,7H2,(H3,16,17,18,19)
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650n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257925
PNG
(CHEMBL4086169)
Show InChI InChI=1/C12H14N6O3/c13-2-4-3-15-10-7(4)11(18-12(14)17-10)16-5-1-6(19)9(21)8(5)20/h3,5-6,8-9,19-21H,1H2,(H4,14,15,16,17,18)/t5-,6+,8+,9-/s2
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800n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257823
PNG
(CHEMBL4089551)
Show InChI InChI=1S/C13H10N6O2S/c14-5-8-6-17-12-10(8)11(18-13(15)19-12)7-1-3-9(4-2-7)22(16,20)21/h1-4,6H,(H2,16,20,21)(H3,15,17,18,19)
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1.00E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257818
PNG
(CHEMBL4096327)
Show InChI InChI=1/C12H14N6O2/c13-3-5-4-15-10-8(5)11(18-12(14)17-10)16-6-1-2-7(19)9(6)20/h4,6-7,9,19-20H,1-2H2,(H4,14,15,16,17,18)/t6-,7-,9+/s2
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1.00E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257884
PNG
(CHEMBL4065551)
Show InChI InChI=1S/C14H12N6O2S/c1-23(21,22)20-10-4-2-8(3-5-10)12-11-9(6-15)7-17-13(11)19-14(16)18-12/h2-5,7,20H,1H3,(H3,16,17,18,19)
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1.40E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257825
PNG
(CHEMBL4100931)
Show InChI InChI=1S/C20H16N6O2S/c1-12-2-6-15(7-3-12)26-29(27,28)16-8-4-13(5-9-16)18-17-14(10-21)11-23-19(17)25-20(22)24-18/h2-9,11,26H,1H3,(H3,22,23,24,25)
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1.40E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257863
PNG
(CHEMBL4068933)
Show InChI InChI=1S/C12H10N4O2S/c13-19(17,18)9-3-1-8(2-4-9)11-10-5-6-14-12(10)16-7-15-11/h1-7H,(H2,13,17,18)(H,14,15,16)
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1.50E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257903
PNG
(CHEMBL4064103)
Show InChI InChI=1S/C9H10N6O/c10-3-5-4-13-8-6(5)7(12-1-2-16)14-9(11)15-8/h4,16H,1-2H2,(H4,11,12,13,14,15)
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1.60E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257820
PNG
(CHEMBL4104970)
Show InChI InChI=1S/C13H9N5O/c14-5-8-6-16-12-10(8)11(17-13(15)18-12)7-1-3-9(19)4-2-7/h1-4,6,19H,(H3,15,16,17,18)
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1.60E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257819
PNG
(CHEMBL4104076)
Show InChI InChI=1S/C13H9N5/c14-6-9-7-16-12-10(9)11(17-13(15)18-12)8-4-2-1-3-5-8/h1-5,7H,(H3,15,16,17,18)
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1.70E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257824
PNG
(CHEMBL4074174)
Show InChI InChI=1S/C14H12N6O2S/c1-17-23(21,22)10-4-2-8(3-5-10)12-11-9(6-15)7-18-13(11)20-14(16)19-12/h2-5,7,17H,1H3,(H3,16,18,19,20)
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1.70E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257888
PNG
(CHEMBL4084097)
Show InChI InChI=1S/C13H16N6/c14-6-8-7-16-11-10(8)12(19-13(15)18-11)17-9-4-2-1-3-5-9/h7,9H,1-5H2,(H4,15,16,17,18,19)
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1.80E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257816
PNG
(CHEMBL4059744)
Show InChI InChI=1/C13H16N6O/c14-5-7-6-16-11-10(7)12(19-13(15)18-11)17-8-1-3-9(20)4-2-8/h6,8-9,20H,1-4H2,(H4,15,16,17,18,19)/t8-,9-
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2.00E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257885
PNG
(CHEMBL4066605)
Show InChI InChI=1S/C13H8FN5/c14-9-4-2-1-3-8(9)11-10-7(5-15)6-17-12(10)19-13(16)18-11/h1-4,6H,(H3,16,17,18,19)
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2.00E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257886
PNG
(CHEMBL4088484)
Show InChI InChI=1S/C13H9N5O2S/c14-5-9-6-16-13-11(9)12(17-7-18-13)8-1-3-10(4-2-8)21(15,19)20/h1-4,6-7H,(H2,15,19,20)(H,16,17,18)
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2.10E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257822
PNG
(CHEMBL4088616)
Show InChI InChI=1S/C14H11N5O/c15-5-10-6-17-13-11(10)12(18-14(16)19-13)9-3-1-8(7-20)2-4-9/h1-4,6,20H,7H2,(H3,16,17,18,19)
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2.30E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257927
PNG
(CHEMBL4061406)
Show InChI InChI=1S/C14H11N5O2S/c1-22(20,21)10-4-2-8(3-5-10)12-11-9(6-15)7-17-13(11)19-14(16)18-12/h2-5,7H,1H3,(H3,16,17,18,19)
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2.40E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257826
PNG
(CHEMBL4093207)
Show InChI InChI=1S/C13H9N5O/c14-5-8-6-16-12-10(8)11(17-13(15)18-12)7-2-1-3-9(19)4-7/h1-4,6,19H,(H3,15,16,17,18)
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2.40E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257883
PNG
(CHEMBL4087123)
Show InChI InChI=1/C12H14N6O/c13-4-7-5-15-10-9(7)11(17-12(14)16-10)18-3-1-2-8(18)6-19/h5,8,19H,1-3,6H2,(H3,14,15,16,17)/t8-/s2
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2.50E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257863
PNG
(CHEMBL4068933)
Show InChI InChI=1S/C12H10N4O2S/c13-19(17,18)9-3-1-8(2-4-9)11-10-5-6-14-12(10)16-7-15-11/h1-7H,(H2,13,17,18)(H,14,15,16)
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2.50E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
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
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257859
PNG
(CHEMBL4096206)
Show InChI InChI=1S/C12H11N5O2S/c13-12-16-10(9-5-6-15-11(9)17-12)7-1-3-8(4-2-7)20(14,18)19/h1-6H,(H2,14,18,19)(H3,13,15,16,17)
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2.90E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257905
PNG
(CHEMBL4081677)
Show InChI InChI=1/C12H14N6O/c13-4-7-5-15-10-9(7)11(17-12(14)16-10)18-3-1-2-8(18)6-19/h5,8,19H,1-3,6H2,(H3,14,15,16,17)/t8-/s2
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3.10E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
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)
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
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257925
PNG
(CHEMBL4086169)
Show InChI InChI=1/C12H14N6O3/c13-2-4-3-15-10-7(4)11(18-12(14)17-10)16-5-1-6(19)9(21)8(5)20/h3,5-6,8-9,19-21H,1H2,(H4,14,15,16,17,18)/t5-,6+,8+,9-/s2
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3.60E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257826
PNG
(CHEMBL4093207)
Show InChI InChI=1S/C13H9N5O/c14-5-8-6-16-12-10(8)11(17-13(15)18-12)7-2-1-3-9(19)4-7/h1-4,6,19H,(H3,15,16,17,18)
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3.80E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257868
PNG
(CHEMBL4097157)
Show InChI InChI=1S/C7H4ClN5/c8-5-4-3(1-9)2-11-6(4)13-7(10)12-5/h2H,(H3,10,11,12,13)
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4.00E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257906
PNG
(CHEMBL4095624)
Show InChI InChI=1S/C14H11N5O/c15-5-10-6-17-13-11(10)12(18-14(16)19-13)9-3-1-2-8(4-9)7-20/h1-4,6,20H,7H2,(H3,16,17,18,19)
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4.00E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
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
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257877
PNG
(CHEMBL4067851)
Show InChI InChI=1S/C12H15N7O2S/c13-5-7-6-16-10-9(7)11(18-12(14)17-10)19-3-1-8(2-4-19)22(15,20)21/h6,8H,1-4H2,(H2,15,20,21)(H3,14,16,17,18)
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5.30E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257845
PNG
(CHEMBL4075220)
Show InChI InChI=1S/C13H10N6O2S/c14-5-8-6-17-12-10(8)11(18-13(15)19-12)7-2-1-3-9(4-7)22(16,20)21/h1-4,6H,(H2,16,20,21)(H3,15,17,18,19)
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5.30E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257874
PNG
(CHEMBL4072693)
Show InChI InChI=1S/C14H12N6/c15-6-10-8-18-13-11(10)12(19-14(16)20-13)17-7-9-4-2-1-3-5-9/h1-5,8H,7H2,(H4,16,17,18,19,20)
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5.30E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257876
PNG
(CHEMBL4095268)
Show InChI InChI=1S/C12H14N6/c13-6-8-7-15-10-9(8)11(17-12(14)16-10)18-4-2-1-3-5-18/h7H,1-5H2,(H3,14,15,16,17)
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5.30E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257845
PNG
(CHEMBL4075220)
Show InChI InChI=1S/C13H10N6O2S/c14-5-8-6-17-12-10(8)11(18-13(15)19-12)7-2-1-3-9(4-7)22(16,20)21/h1-4,6H,(H2,16,20,21)(H3,15,17,18,19)
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5.90E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257877
PNG
(CHEMBL4067851)
Show InChI InChI=1S/C12H15N7O2S/c13-5-7-6-16-10-9(7)11(18-12(14)17-10)19-3-1-8(2-4-19)22(15,20)21/h6,8H,1-4H2,(H2,15,20,21)(H3,14,16,17,18)
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5.90E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257882
PNG
(CHEMBL4104971)
Show InChI InChI=1/C11H12N6O/c12-3-6-4-14-9-8(6)10(16-11(13)15-9)17-2-1-7(18)5-17/h4,7,18H,1-2,5H2,(H3,13,14,15,16)/t7-/s2
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6.00E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257827
PNG
(CHEMBL4103371)
Show InChI InChI=1S/C13H8FN5/c14-9-3-1-2-7(4-9)11-10-8(5-15)6-17-12(10)19-13(16)18-11/h1-4,6H,(H3,16,17,18,19)
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7.70E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257906
PNG
(CHEMBL4095624)
Show InChI InChI=1S/C14H11N5O/c15-5-10-6-17-13-11(10)12(18-14(16)19-13)9-3-1-2-8(4-9)7-20/h1-4,6,20H,7H2,(H3,16,17,18,19)
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9.80E+3n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257902
PNG
(CHEMBL4099596)
Show InChI InChI=1S/C13H11N7O2S/c14-5-7-6-17-11-10(7)12(20-13(15)19-11)18-8-1-3-9(4-2-8)23(16,21)22/h1-4,6H,(H2,16,21,22)(H4,15,17,18,19,20)
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1.00E+4n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase alpha/beta


(Homo sapiens (Human))
BDBM50257926
PNG
(CHEMBL4080743)
Show InChI InChI=1S/C13H8FN5/c14-9-3-1-7(2-4-9)11-10-8(5-15)6-17-12(10)19-13(16)18-11/h1-4,6H,(H3,16,17,18,19)
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PubMed
1.00E+4n/an/an/an/an/an/an/an/a



Strathclyde Institute of Pharmacy and Biomedical Sciences, University of Strathclyde , 161 Cathedral Street, Glasgow G4 0NR, Scotland, United Kingdom.

Curated by ChEMBL




J Med Chem 60: 7043-7066 (2017)


Article DOI: 10.1021/acs.jmedchem.7b00484
More data for this
Ligand-Target Pair
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