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Compile Data Set for Download or QSAR

Found 31 hits with Last Name = 'rungrotmongkol' and Initial = 't'   
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
Neuraminidase


(Influenza A virus)
BDBM50484774
PNG
(CHEMBL1956716)
Show SMILES [K;v0+].[#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](-[#7])-[#6@H]-1-[#7]-[#6](=O)-[#6]=[#6])-[#6](-[#8-])=O |r,c:7|
Show InChI InChI=1S/C15H24N2O4.K/c1-4-10(5-2)21-12-8-9(15(19)20)7-11(16)14(12)17-13(18)6-3;/h6,8,10-12,14H,3-5,7,16H2,1-2H3,(H,17,18)(H,19,20);/q;+1/p-1/t11-,12+,14+;/m0./s1
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n/an/a 0.100n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H7N3 N3 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as subs...


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50484773
PNG
(OSELTAMIVIR POTTASIUM CARBOXYLATE | Oseltamivir Po...)
Show SMILES [K;v0+].[#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8-])=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4.K/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17;/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19);/q;+1/p-1/t11-,12+,13+;/m0./s1
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n/an/a 0.100n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H7N3 N3 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as subs...


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...)
Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8|
Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
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n/an/a 0.200n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H7N3 N3 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as subs...


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50484775
PNG
(CHEMBL1956713)
Show SMILES [K;v0+].[#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](-[#7]=[N+]=[#7-])-[#6@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8-])=O |r,c:7|
Show InChI InChI=1S/C14H22N4O4.K/c1-4-10(5-2)22-12-7-9(14(20)21)6-11(17-18-15)13(12)16-8(3)19;/h7,10-13H,4-6H2,1-3H3,(H,16,19)(H,20,21);/q;+1/p-1/t11-,12+,13+;/m0./s1
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n/an/a 2.20n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H7N3 N3 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as subs...


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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n/an/a 2.60n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human DYKDDDD-tagged EGFR (669 to 1210 residues) expressed in baculovirus expression system using poly-Glu-Tyr (4:1) as sub...


Citation and Details

Article DOI: 10.1039/d0md00436g
BindingDB Entry DOI: 10.7270/Q2NS0ZNJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 2.90n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Singapore/3/1997(H5N3)) neuraminidase N3


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 3.30n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Germany/1215/1973(H2N3)) neuraminidase N3


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50484776
PNG
(CHEMBL1956717)
Show SMILES [K;v0+].[#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](-[#7]-[#6]-[#6](-[#6])-[#6])-[#6@H]-1-[#7]-[#6](=O)-[#6]=[#6])-[#6](-[#8-])=O |r,c:7|
Show InChI InChI=1S/C19H32N2O4.K/c1-6-14(7-2)25-16-10-13(19(23)24)9-15(20-11-12(4)5)18(16)21-17(22)8-3;/h8,10,12,14-16,18,20H,3,6-7,9,11H2,1-2,4-5H3,(H,21,22)(H,23,24);/q;+1/p-1/t15-,16+,18+;/m0./s1
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n/an/a 15n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H7N1 N1 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as subs...


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50562022
PNG
(CHEMBL4797515)
Show SMILES CNc1nc(C)c(s1)C(=O)\C=C\c1ccsc1
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n/an/a 18n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human JAK2 JH1 domain expressed in baculovirus infected insect cells using poly-Glu-Tyr (51 to 68 residues) as substrate in...


Citation and Details

Article DOI: 10.1039/d0md00436g
BindingDB Entry DOI: 10.7270/Q2NS0ZNJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50355501
PNG
(INCB-018424 | RUXOLITINIB | RUXOLITINIB PHOSPHATE ...)
Show SMILES N#CC[C@H](C1CCCC1)n1cc(cn1)-c1ncnc2[nH]ccc12 |r|
Show InChI InChI=1S/C17H18N6/c18-7-5-15(12-3-1-2-4-12)23-10-13(9-22-23)16-14-6-8-19-17(14)21-11-20-16/h6,8-12,15H,1-5H2,(H,19,20,21)/t15-/m1/s1
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TBA

Assay Description
Inhibition of recombinant human JAK2 JH1 domain expressed in baculovirus infected insect cells using poly-Glu-Tyr (51 to 68 residues) as substrate in...


Citation and Details

Article DOI: 10.1039/d0md00436g
BindingDB Entry DOI: 10.7270/Q2NS0ZNJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50562021
PNG
(CHEMBL4798434)
Show SMILES CNc1nc(C)c(s1)C(=O)\C=C\c1nccs1
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n/an/a 20n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human JAK2 JH1 domain expressed in baculovirus infected insect cells using poly-Glu-Tyr (51 to 68 residues) as substrate in...


Citation and Details

Article DOI: 10.1039/d0md00436g
BindingDB Entry DOI: 10.7270/Q2NS0ZNJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM5025
PNG
(Oseltamivir | US10919856, POSITIVE CONTROL | ethyl...)
Show SMILES [H][C@@]1(OC(CC)CC)C=C(C[C@H](N)[C@H]1NC(C)=O)C(=O)OCC |r,c:8|
Show InChI InChI=1S/C16H28N2O4/c1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19/h9,12-15H,5-8,17H2,1-4H3,(H,18,19)/t13-,14+,15+/m0/s1
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n/an/a 25n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H7N1 N1 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as subs...


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50484776
PNG
(CHEMBL1956717)
Show SMILES [K;v0+].[#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](-[#7]-[#6]-[#6](-[#6])-[#6])-[#6@H]-1-[#7]-[#6](=O)-[#6]=[#6])-[#6](-[#8-])=O |r,c:7|
Show InChI InChI=1S/C19H32N2O4.K/c1-6-14(7-2)25-16-10-13(19(23)24)9-15(20-11-12(4)5)18(16)21-17(22)8-3;/h8,10,12,14-16,18,20H,3,6-7,9,11H2,1-2,4-5H3,(H,21,22)(H,23,24);/q;+1/p-1/t15-,16+,18+;/m0./s1
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n/an/a 28n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H7N3 N3 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as subs...


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM5446
PNG
(CHEMBL553 | ERLOTINIB HYDROCHLORIDE | Erlotinib | ...)
Show SMILES COCCOc1cc2ncnc(Nc3cccc(c3)C#C)c2cc1OCCOC
Show InChI InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
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TBA

Assay Description
Inhibition of human EGFR TK domain expressed in Escherichia coli BL21 (DE3) pLysS using poly-Glu-Tyr (51 to 68 residues) as substrate incubated for 1...


Citation and Details

Article DOI: 10.1039/d0md00436g
BindingDB Entry DOI: 10.7270/Q2NS0ZNJ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50484774
PNG
(CHEMBL1956716)
Show SMILES [K;v0+].[#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](-[#7])-[#6@H]-1-[#7]-[#6](=O)-[#6]=[#6])-[#6](-[#8-])=O |r,c:7|
Show InChI InChI=1S/C15H24N2O4.K/c1-4-10(5-2)21-12-8-9(15(19)20)7-11(16)14(12)17-13(18)6-3;/h6,8,10-12,14H,3-5,7,16H2,1-2H3,(H,17,18)(H,19,20);/q;+1/p-1/t11-,12+,14+;/m0./s1
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Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H7N1 N1 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as subs...


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50562023
PNG
(CHEMBL4750368)
Show SMILES CNc1nc(C)c(s1)C(=O)\C=C\c1ccc(O)cc1
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TBA

Assay Description
Inhibition of human EGFR TK domain expressed in Escherichia coli BL21 (DE3) pLysS using poly-Glu-Tyr (51 to 68 residues) as substrate incubated for 1...


Citation and Details

Article DOI: 10.1039/d0md00436g
BindingDB Entry DOI: 10.7270/Q2NS0ZNJ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50562023
PNG
(CHEMBL4750368)
Show SMILES CNc1nc(C)c(s1)C(=O)\C=C\c1ccc(O)cc1
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n/an/a 34n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of recombinant human JAK2 JH1 domain expressed in baculovirus infected insect cells using poly-Glu-Tyr (51 to 68 residues) as substrate in...


Citation and Details

Article DOI: 10.1039/d0md00436g
BindingDB Entry DOI: 10.7270/Q2NS0ZNJ
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 36n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/Teal/Hong Kong/W312/97(H6N1)) neuraminidase N1


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50484773
PNG
(OSELTAMIVIR POTTASIUM CARBOXYLATE | Oseltamivir Po...)
Show SMILES [K;v0+].[#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](-[#7])-[#6@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8-])=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4.K/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17;/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19);/q;+1/p-1/t11-,12+,13+;/m0./s1
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n/an/a 39n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H7N1 N1 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as subs...


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 53n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus (A/duck/Alberta/35/1976(H1N1)) neuraminidase N1


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50484775
PNG
(CHEMBL1956713)
Show SMILES [K;v0+].[#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](-[#7]=[N+]=[#7-])-[#6@H]-1-[#7]-[#6](-[#6])=O)-[#6](-[#8-])=O |r,c:7|
Show InChI InChI=1S/C14H22N4O4.K/c1-4-10(5-2)22-12-7-9(14(20)21)6-11(17-18-15)13(12)16-8(3)19;/h7,10-13H,4-6H2,1-3H3,(H,16,19)(H,20,21);/q;+1/p-1/t11-,12+,13+;/m0./s1
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n/an/a 84n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H7N1 N1 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as subs...


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50377954
PNG
(CHEMBL557422)
Show SMILES Cn1ccc2c3nc4cc(Br)ccc4c4C(=O)C[N+](C)(C)c(c34)c(=O)c2c1
Show InChI InChI=1S/C21H17BrN3O2/c1-24-7-6-12-14(9-24)21(27)20-18-17(16(26)10-25(20,2)3)13-5-4-11(22)8-15(13)23-19(12)18/h4-9H,10H2,1-3H3/q+1
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n/an/a 91n/an/an/an/an/an/a



Mahidol University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AchE activity by Ellman's assay


Bioorg Med Chem 16: 6560-7 (2008)


Article DOI: 10.1016/j.bmc.2008.05.027
BindingDB Entry DOI: 10.7270/Q29Z95T9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50562022
PNG
(CHEMBL4797515)
Show SMILES CNc1nc(C)c(s1)C(=O)\C=C\c1ccsc1
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n/an/a 144n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human EGFR TK domain expressed in Escherichia coli BL21 (DE3) pLysS using poly-Glu-Tyr (51 to 68 residues) as substrate incubated for 1...


Citation and Details

Article DOI: 10.1039/d0md00436g
BindingDB Entry DOI: 10.7270/Q2NS0ZNJ
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50562021
PNG
(CHEMBL4798434)
Show SMILES CNc1nc(C)c(s1)C(=O)\C=C\c1nccs1
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n/an/a 256n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human EGFR TK domain expressed in Escherichia coli BL21 (DE3) pLysS using poly-Glu-Tyr (51 to 68 residues) as substrate incubated for 1...


Citation and Details

Article DOI: 10.1039/d0md00436g
BindingDB Entry DOI: 10.7270/Q2NS0ZNJ
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM10404
PNG
((1S,12S,14R)-9-methoxy-4-methyl-11-oxa-4-azatetrac...)
Show SMILES COc1ccc2CN(C)CC[C@@]34C=C[C@H](O)C[C@@H]3Oc1c24 |r,c:12|
Show InChI InChI=1S/C17H21NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,12,14,19H,7-10H2,1-2H3/t12-,14-,17-/m0/s1
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n/an/a 590n/an/an/an/an/an/a



Mahidol University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AchE activity by Ellman's assay


Bioorg Med Chem 16: 6560-7 (2008)


Article DOI: 10.1016/j.bmc.2008.05.027
BindingDB Entry DOI: 10.7270/Q29Z95T9
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus)
BDBM50484772
PNG
(CHEMBL1956714)
Show SMILES [K;v0+].[#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](-[#7])-[#6@H]-1-[#7]-[#6](=O)\[#6]=[#6]\[#6])-[#6](-[#8-])=O |r,c:7|
Show InChI InChI=1S/C16H26N2O4.K/c1-4-7-14(19)18-15-12(17)8-10(16(20)21)9-13(15)22-11(5-2)6-3;/h4,7,9,11-13,15H,5-6,8,17H2,1-3H3,(H,18,19)(H,20,21);/q;+1/p-1/b7-4+;/t12-,13+,15+;/m0./s1
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n/an/a 4.51E+3n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H7N3 N3 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as subs...


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50484771
PNG
(CHEMBL1956712)
Show SMILES [K;v0+].[#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](-[#7]=[N+]=[#7-])-[#6@H]-1-[#7]-[#6](=O)\[#6]=[#6]\[#6])-[#6](-[#8-])=O |r,c:7|
Show InChI InChI=1S/C16H24N4O4.K/c1-4-7-14(21)18-15-12(19-20-17)8-10(16(22)23)9-13(15)24-11(5-2)6-3;/h4,7,9,11-13,15H,5-6,8H2,1-3H3,(H,18,21)(H,22,23);/q;+1/p-1/b7-4+;/t12-,13+,15+;/m0./s1
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n/an/a 5.16E+4n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H7N1 N1 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as subs...


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50484771
PNG
(CHEMBL1956712)
Show SMILES [K;v0+].[#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](-[#7]=[N+]=[#7-])-[#6@H]-1-[#7]-[#6](=O)\[#6]=[#6]\[#6])-[#6](-[#8-])=O |r,c:7|
Show InChI InChI=1S/C16H24N4O4.K/c1-4-7-14(21)18-15-12(19-20-17)8-10(16(22)23)9-13(15)24-11(5-2)6-3;/h4,7,9,11-13,15H,5-6,8H2,1-3H3,(H,18,21)(H,22,23);/q;+1/p-1/b7-4+;/t12-,13+,15+;/m0./s1
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n/an/a 9.93E+4n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H7N3 N3 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as subs...


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus)
BDBM50484772
PNG
(CHEMBL1956714)
Show SMILES [K;v0+].[#6]-[#6]-[#6](-[#6]-[#6])-[#8]-[#6@@H]-1-[#6]=[#6](-[#6]-[#6@H](-[#7])-[#6@H]-1-[#7]-[#6](=O)\[#6]=[#6]\[#6])-[#6](-[#8-])=O |r,c:7|
Show InChI InChI=1S/C16H26N2O4.K/c1-4-7-14(19)18-15-12(17)8-10(16(20)21)9-13(15)22-11(5-2)6-3;/h4,7,9,11-13,15H,5-6,8,17H2,1-3H3,(H,18,19)(H,20,21);/q;+1/p-1/b7-4+;/t12-,13+,15+;/m0./s1
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n/an/a 1.39E+5n/an/an/an/an/an/a



Chulalongkorn University

Curated by ChEMBL


Assay Description
Inhibition of Influenza A virus H7N1 N1 neuraminidase expressed in baculovirus using 2'-(4-Methylumbelliferyl)-alpha-D-acetyl neuraminic acid as subs...


Bioorg Med Chem 20: 2152-7 (2012)


Article DOI: 10.1016/j.bmc.2012.01.026
BindingDB Entry DOI: 10.7270/Q2KS6VDT
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Tetronarce californica (Pacific electric ray) (Tor...)
BDBM50243985
PNG
(2-Bromoamphimedine | CHEMBL453326)
Show SMILES Cn1cc2C(=O)c3nccc4c3c(nc3cc(Br)ccc43)-c2cc1=O
Show InChI InChI=1S/C19H10BrN3O2/c1-23-8-13-12(7-15(23)24)17-16-11(4-5-21-18(16)19(13)25)10-3-2-9(20)6-14(10)22-17/h2-8H,1H3
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n/an/a>3.00E+5n/an/an/an/an/an/a



Mahidol University

Curated by ChEMBL


Assay Description
Inhibition of Torpedo californica AchE activity by Ellman's assay


Bioorg Med Chem 16: 6560-7 (2008)


Article DOI: 10.1016/j.bmc.2008.05.027
BindingDB Entry DOI: 10.7270/Q29Z95T9
More data for this
Ligand-Target Pair
Epidermal growth factor receptor


(Homo sapiens (Human))
BDBM50562020
PNG
(CHEMBL4798627)
Show SMILES Oc1ccccc1NC(=O)Cc1csc2nc3ccccc3n12
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n/an/a 5.50E+7n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of EGFR (unknown origin)


Citation and Details

Article DOI: 10.1039/d0md00436g
BindingDB Entry DOI: 10.7270/Q2NS0ZNJ
More data for this
Ligand-Target Pair