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PubMed code 33799173

Compile data set for download or QSAR
Found 12 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50459054
PNG
(CHEMBL4213248)
Show SMILES NC(=N)NC(=O)c1nc(-c2cc3ccccc3o2)c(nc1N)N1CCCCCC1
Show InChI InChI=1S/C20H23N7O2/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28)
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n/an/a<3.00E+3n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.5alpha expressed in HEK293 cells incubated for 10 mins by voltage clamp method


Bioorg Med Chem 37: (2021)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GSC2


(Saccharomyces cerevisiae)
BDBM50459054
PNG
(CHEMBL4213248)
Show SMILES NC(=N)NC(=O)c1nc(-c2cc3ccccc3o2)c(nc1N)N1CCCCCC1
Show InChI InChI=1S/C20H23N7O2/c21-17-16(19(28)26-20(22)23)24-15(14-11-12-7-3-4-8-13(12)29-14)18(25-17)27-9-5-1-2-6-10-27/h3-4,7-8,11H,1-2,5-6,9-10H2,(H2,21,25)(H4,22,23,26,28)
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n/an/a<3.00E+3n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ERG expressed in CHO cells incubated for 12 mins by whole cell voltage clamp method


Bioorg Med Chem 37: (2021)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GSC2


(Saccharomyces cerevisiae)
BDBM81818
PNG
(CAS_1794 | CHEMBL1909810 | HMA | NSC_1794)
Show SMILES NC(=N)NC(=O)c1nc(Cl)c(nc1N)N1CCCCCC1
Show InChI InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ERG expressed in CHO cells incubated for 12 mins by whole cell voltage clamp method


Bioorg Med Chem 37: (2021)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GSC2


(Saccharomyces cerevisiae)
BDBM50529246
PNG
(CHEMBL4473654)
Show SMILES NC(=N)NC(=O)c1nc(-c2cc3ccccc3o2)c(N)nc1N
Show InChI InChI=1S/C14H13N7O2/c15-11-9(8-5-6-3-1-2-4-7(6)23-8)19-10(12(16)20-11)13(22)21-14(17)18/h1-5H,(H4,15,16,20)(H4,17,18,21,22)
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n/an/a 6.90E+3n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ERG expressed in CHO cells incubated for 12 mins by whole cell voltage clamp method


Bioorg Med Chem 37: (2021)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50529246
PNG
(CHEMBL4473654)
Show SMILES NC(=N)NC(=O)c1nc(-c2cc3ccccc3o2)c(N)nc1N
Show InChI InChI=1S/C14H13N7O2/c15-11-9(8-5-6-3-1-2-4-7(6)23-8)19-10(12(16)20-11)13(22)21-14(17)18/h1-5H,(H4,15,16,20)(H4,17,18,21,22)
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n/an/a 2.20E+4n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.5alpha expressed in HEK293 cells incubated for 10 mins by voltage clamp method


Bioorg Med Chem 37: (2021)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GSC2


(Saccharomyces cerevisiae)
BDBM16173
PNG
(3,5-diamino-6-chloro-N-(diaminomethylene)pyrazinam...)
Show SMILES NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
Show InChI InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ERG expressed in CHO cells incubated for 12 mins by whole cell voltage clamp method


Bioorg Med Chem 37: (2021)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50529264
PNG
(CHEMBL4513418)
Show SMILES COc1ncc(cn1)-c1nc(C(=O)NC(N)=N)c(N)nc1N
Show InChI InChI=1S/C11H13N9O2/c1-22-11-16-2-4(3-17-11)5-7(12)19-8(13)6(18-5)9(21)20-10(14)15/h2-3H,1H3,(H4,12,13,19)(H4,14,15,20,21)
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.5alpha expressed in HEK293 cells incubated for 10 mins by voltage clamp method


Bioorg Med Chem 37: (2021)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GSC2


(Saccharomyces cerevisiae)
BDBM50459059
PNG
(CHEMBL4217043)
Show SMILES COc1ncc(cn1)-c1nc(C(=O)NC(N)=N)c(N)nc1N1CCCCCC1
Show InChI InChI=1S/C17H23N9O2/c1-28-17-21-8-10(9-22-17)11-14(26-6-4-2-3-5-7-26)24-13(18)12(23-11)15(27)25-16(19)20/h8-9H,2-7H2,1H3,(H2,18,24)(H4,19,20,25,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ERG expressed in CHO cells incubated for 12 mins by whole cell voltage clamp method


Bioorg Med Chem 37: (2021)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM50459059
PNG
(CHEMBL4217043)
Show SMILES COc1ncc(cn1)-c1nc(C(=O)NC(N)=N)c(N)nc1N1CCCCCC1
Show InChI InChI=1S/C17H23N9O2/c1-28-17-21-8-10(9-22-17)11-14(26-6-4-2-3-5-7-26)24-13(18)12(23-11)15(27)25-16(19)20/h8-9H,2-7H2,1H3,(H2,18,24)(H4,19,20,25,27)
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.5alpha expressed in HEK293 cells incubated for 10 mins by voltage clamp method


Bioorg Med Chem 37: (2021)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM16173
PNG
(3,5-diamino-6-chloro-N-(diaminomethylene)pyrazinam...)
Show SMILES NC(=N)NC(=O)c1nc(Cl)c(N)nc1N
Show InChI InChI=1S/C6H8ClN7O/c7-2-4(9)13-3(8)1(12-2)5(15)14-6(10)11/h(H4,8,9,13)(H4,10,11,14,15)
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.5alpha expressed in HEK293 cells incubated for 10 mins by voltage clamp method


Bioorg Med Chem 37: (2021)

More data for this
Ligand-Target Pair
Sodium channel protein type 5 subunit alpha


(Homo sapiens (Human))
BDBM81818
PNG
(CAS_1794 | CHEMBL1909810 | HMA | NSC_1794)
Show SMILES NC(=N)NC(=O)c1nc(Cl)c(nc1N)N1CCCCCC1
Show InChI InChI=1S/C12H18ClN7O/c13-8-10(20-5-3-1-2-4-6-20)18-9(14)7(17-8)11(21)19-12(15)16/h1-6H2,(H2,14,18)(H4,15,16,19,21)
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n/an/a 3.00E+4n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human Nav1.5alpha expressed in HEK293 cells incubated for 10 mins by voltage clamp method


Bioorg Med Chem 37: (2021)

More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GSC2


(Saccharomyces cerevisiae)
BDBM50529264
PNG
(CHEMBL4513418)
Show SMILES COc1ncc(cn1)-c1nc(C(=O)NC(N)=N)c(N)nc1N
Show InChI InChI=1S/C11H13N9O2/c1-22-11-16-2-4(3-17-11)5-7(12)19-8(13)6(18-5)9(21)20-10(14)15/h2-3H,1H3,(H4,12,13,19)(H4,14,15,20,21)
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n/an/a>3.00E+4n/an/an/an/an/an/a



University of Wollongong

Curated by ChEMBL


Assay Description
Inhibition of recombinant human ERG expressed in CHO cells incubated for 12 mins by whole cell voltage clamp method


Bioorg Med Chem 37: (2021)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%