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Compile Data Set for Download or QSAR

Found 8 hits from Chinese Academy of Medical Sciences & Peking Union Medical College   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Testis-specific serine/threonine-protein kinase 1


(Homo sapiens)
BDBM50279383
PNG
(CHEMBL484806 | sodium 2,2'-(biphenyl-4,4'-diyl)bis...)
Show SMILES OC(C(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)C(O)S([O-])(=O)=O)S([O-])(=O)=O
Show InChI InChI=1S/C16H14O10S2/c17-13(15(19)27(21,22)23)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(18)16(20)28(24,25)26/h1-8,15-16,19-20H,(H,21,22,23)(H,24,25,26)/p-2
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n/an/a 1.44E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of TSSK1 (unknown origin)-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by LC-MS based HTP assay in absence of Pep8-(O2)


J Med Chem 52: 4419-28 (2009)


Article DOI: 10.1021/jm9002846
BindingDB Entry DOI: 10.7270/Q2348K8K
More data for this
Ligand-Target Pair
Testis-specific serine/threonine-protein kinase 1


(Homo sapiens)
BDBM50279383
PNG
(CHEMBL484806 | sodium 2,2'-(biphenyl-4,4'-diyl)bis...)
Show SMILES OC(C(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)C(O)S([O-])(=O)=O)S([O-])(=O)=O
Show InChI InChI=1S/C16H14O10S2/c17-13(15(19)27(21,22)23)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(18)16(20)28(24,25)26/h1-8,15-16,19-20H,(H,21,22,23)(H,24,25,26)/p-2
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n/an/a 1.91E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of TSSK1 (unknown origin)-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by LC-MS based HTP assay in presence of Pep8-(O2)


J Med Chem 52: 4419-28 (2009)


Article DOI: 10.1021/jm9002846
BindingDB Entry DOI: 10.7270/Q2348K8K
More data for this
Ligand-Target Pair
Testis-specific serine/threonine-protein kinase 1


(Homo sapiens)
BDBM50279383
PNG
(CHEMBL484806 | sodium 2,2'-(biphenyl-4,4'-diyl)bis...)
Show SMILES OC(C(=O)c1ccc(cc1)-c1ccc(cc1)C(=O)C(O)S([O-])(=O)=O)S([O-])(=O)=O
Show InChI InChI=1S/C16H14O10S2/c17-13(15(19)27(21,22)23)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(18)16(20)28(24,25)26/h1-8,15-16,19-20H,(H,21,22,23)(H,24,25,26)/p-2
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n/an/a 2.48E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of TSSK1 (unknown origin)-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by luminescent kinase assay


J Med Chem 52: 4419-28 (2009)


Article DOI: 10.1021/jm9002846
BindingDB Entry DOI: 10.7270/Q2348K8K
More data for this
Ligand-Target Pair
Testis-specific serine/threonine-protein kinase 1


(Homo sapiens)
BDBM50278920
PNG
(4-(7-isopropyl-6-oxo-1-(3-phenylpropyl)-5,6-dihydr...)
Show SMILES CC(C)c1nc2cc3n(CCCc4ccccc4)c(nc3cc2[nH]c1=O)-c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C28H26N4O3/c1-17(2)25-27(33)31-21-15-23-24(16-22(21)29-25)32(14-6-9-18-7-4-3-5-8-18)26(30-23)19-10-12-20(13-11-19)28(34)35/h3-5,7-8,10-13,15-17H,6,9,14H2,1-2H3,(H,31,33)(H,34,35)
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n/an/a 3.80E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of TSSK1 (unknown origin)-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by LC-MS based HTP assay in presence of Pep8-(O2)


J Med Chem 52: 4419-28 (2009)


Article DOI: 10.1021/jm9002846
BindingDB Entry DOI: 10.7270/Q2348K8K
More data for this
Ligand-Target Pair
Testis-specific serine/threonine-protein kinase 1


(Homo sapiens)
BDBM50279386
PNG
(5-hydroxy-8-methyl-4-propyl-7,8-dihydropyrano[3,2-...)
Show SMILES CCCc1cc(=O)oc2cc3OC(C)CC(=O)c3c(O)c12
Show InChI InChI=1S/C16H16O5/c1-3-4-9-6-13(18)21-11-7-12-15(16(19)14(9)11)10(17)5-8(2)20-12/h6-8,19H,3-5H2,1-2H3
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n/an/a 3.87E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of TSSK1 (unknown origin)-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by luminescent kinase assay


J Med Chem 52: 4419-28 (2009)


Article DOI: 10.1021/jm9002846
BindingDB Entry DOI: 10.7270/Q2348K8K
More data for this
Ligand-Target Pair
Testis-specific serine/threonine-protein kinase 1


(Homo sapiens)
BDBM50279385
PNG
(1,1'-(biphenyl-4,4'-diyl)bis(2,2-dihydroxyethanone...)
Show SMILES OC(C(O)=O)c1ccc(cc1)-c1ccc(cc1)C(O)C(O)=O
Show InChI InChI=1S/C16H14O6/c17-13(15(19)20)11-5-1-9(2-6-11)10-3-7-12(8-4-10)14(18)16(21)22/h1-8,13-14,17-18H,(H,19,20)(H,21,22)
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PubMed
n/an/a 4.32E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of TSSK1 (unknown origin)-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by luminescent kinase assay


J Med Chem 52: 4419-28 (2009)


Article DOI: 10.1021/jm9002846
BindingDB Entry DOI: 10.7270/Q2348K8K
More data for this
Ligand-Target Pair
Testis-specific serine/threonine-protein kinase 1


(Homo sapiens)
BDBM50278919
PNG
(2-(3,4-dihydroxyphenyl)-1-heptyl-7-isopropyl-1H-im...)
Show SMILES CCCCCCCn1c(nc2cc3[nH]c(=O)c(nc3cc12)C(C)C)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C25H30N4O3/c1-4-5-6-7-8-11-29-20-14-18-17(28-25(32)23(26-18)15(2)3)13-19(20)27-24(29)16-9-10-21(30)22(31)12-16/h9-10,12-15,30-31H,4-8,11H2,1-3H3,(H,28,32)
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n/an/a 7.20E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of TSSK1 (unknown origin)-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by LC-MS based HTP assay in presence of Pep8-(O2)


J Med Chem 52: 4419-28 (2009)


Article DOI: 10.1021/jm9002846
BindingDB Entry DOI: 10.7270/Q2348K8K
More data for this
Ligand-Target Pair
Testis-specific serine/threonine-protein kinase 1


(Homo sapiens)
BDBM50279384
PNG
(CHEMBL521476 | N-(4-(7-methyl-6-oxo-1-(3-phenylpro...)
Show SMILES CC(=O)Nc1ccc(cc1)-c1nc2cc3[nH]c(=O)c(C)nc3cc2n1CCCc1ccccc1
Show InChI InChI=1S/C27H25N5O2/c1-17-27(34)31-22-15-24-25(16-23(22)28-17)32(14-6-9-19-7-4-3-5-8-19)26(30-24)20-10-12-21(13-11-20)29-18(2)33/h3-5,7-8,10-13,15-16H,6,9,14H2,1-2H3,(H,29,33)(H,31,34)
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Article
PubMed
n/an/a 9.80E+4n/an/an/an/an/an/a



Chinese Academy of Medical Sciences & Peking Union Medical College

Curated by ChEMBL


Assay Description
Inhibition of TSSK1 (unknown origin)-catalyzed phosphorylation of AALVRQMSVAFFFK substrate by LC-MS based HTP assay in presence of Pep8-(O2)


J Med Chem 52: 4419-28 (2009)


Article DOI: 10.1021/jm9002846
BindingDB Entry DOI: 10.7270/Q2348K8K
More data for this
Ligand-Target Pair