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Compile Data Set for Download or QSAR

Found 26 hits of affinity data for UniProtKB/TrEMBL: Q5T948    Zinc 0: unavailable per Zinc DB. Zinc 1: purchasable, 2 weeks to supply. Zinc 2: made on demand. Zinc 4: potentially available
Target
(Institution)
LigandTarget
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
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
Calyculin A (4)
PNG
(Calyculin B (19) | Calyculin E (22) | Calyculin F ...)
Show SMILES COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(\C=C\CC2OC3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)C(C)[C@H](O)C(C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20+,30-17+,32-24+/t31?,33?,34-,35?,37-,38-,39+,40?,41-,42+,43?,44-,45+,46-,50?/m0/s1
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n/an/a 1.0n/an/an/an/an/an/a



The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
Hemicalyculin A (5)
PNG
Show SMILES CO[C@@H](C[C@H](O)C(C)[C@H](O)C(C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C#N)[C@H]1OC2(C[C@@H](O)[C@H](C)C(C\C=C\C#N)O2)C(C)(C)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C36H55N2O10P/c1-22(16-18-38)13-12-14-23(2)24(3)19-25(4)32(41)27(6)28(39)20-31(45-9)33-34(48-49(42,43)44)35(7,8)36(47-33)21-29(40)26(5)30(46-36)15-10-11-17-37/h10-14,16,19,25-34,39-41H,15,20-21H2,1-9H3,(H2,42,43,44)/b11-10+,13-12+,22-16+,23-14+,24-19+/t25?,26-,27?,28-,29+,30?,31-,32+,33+,34-,36?/m0/s1
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n/an/a 1.0n/an/an/an/an/an/a



The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
Des-N-methylcalyculin A (20)
PNG
Show SMILES CN[C@@H](COC)C(O)[C@H](O)C(=O)NCCC(C)c1nc(\C=C\CC2OC3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)C(C)[C@H](O)C(C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1
Show InChI InChI=1S/C49H79N4O15P/c1-28(19-21-50)15-13-16-29(2)31(4)23-32(5)41(56)34(7)37(54)24-40(64-12)44-45(68-69(60,61)62)48(8,9)49(67-44)25-38(55)33(6)39(66-49)18-14-17-35-26-65-47(53-35)30(3)20-22-52-46(59)43(58)42(57)36(51-10)27-63-11/h13-17,19,23,26,30,32-34,36-45,51,54-58H,18,20,22,24-25,27H2,1-12H3,(H,52,59)(H2,60,61,62)/b15-13+,17-14+,28-19+,29-16+,31-23+/t30?,32?,33-,34?,36-,37-,38+,39?,40-,41+,42?,43-,44+,45-,49?/m0/s1
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n/an/a 1.0n/an/an/an/an/an/a



The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
C1/C34-Calyculin A (15)
PNG
Show SMILES CO[C@@H](C[C@H](O)C(C)[C@H](O)C(C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C#N)[C@H]1OC2(C[C@@H](O)[C@H](C)C(C\C=C\c3coc(n3)C(C)CCNC(=O)CO)O2)C(C)(C)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C44H68N3O13P/c1-26(17-19-45)13-11-14-27(2)29(4)21-30(5)39(52)32(7)34(49)22-37(56-10)40-41(60-61(53,54)55)43(8,9)44(59-40)23-35(50)31(6)36(58-44)16-12-15-33-25-57-42(47-33)28(3)18-20-46-38(51)24-48/h11-15,17,21,25,28,30-32,34-37,39-41,48-50,52H,16,18,20,22-24H2,1-10H3,(H,46,51)(H2,53,54,55)/b13-11+,15-12+,26-17+,27-14+,29-21+/t28?,30?,31-,32?,34-,35+,36?,37-,39+,40+,41-,44?/m0/s1
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n/an/a 1.1n/an/an/an/an/an/a



The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
Calyculinamide A (18)
PNG
Show SMILES COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(\C=C\CC2OC3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)C(C)[C@H](O)C(C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C(N)=O)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C
Show InChI InChI=1S/C50H83N4O16P/c1-28(22-41(51)57)16-14-17-29(2)31(4)23-32(5)42(58)34(7)37(55)24-40(66-13)45-46(70-71(62,63)64)49(8,9)50(69-45)25-38(56)33(6)39(68-50)19-15-18-35-26-67-48(53-35)30(3)20-21-52-47(61)44(60)43(59)36(27-65-12)54(10)11/h14-18,22-23,26,30,32-34,36-40,42-46,55-56,58-60H,19-21,24-25,27H2,1-13H3,(H2,51,57)(H,52,61)(H2,62,63,64)/b16-14+,18-15+,28-22+,29-17+,31-23+/t30?,32?,33-,34?,36-,37-,38+,39?,40-,42+,43?,44-,45+,46-,50?/m0/s1
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n/an/a 1.5n/an/an/an/an/an/a



The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
Calyculin A 21-acetate (13)
PNG
Show SMILES COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(\C=C\CC2OC3(C[C@@H](OC(C)=O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)C(C)[C@H](O)C(C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C
Show InChI InChI=1S/C52H83N4O16P/c1-30(21-23-53)17-15-18-31(2)33(4)25-34(5)44(59)35(6)40(58)26-42(67-14)47-48(72-73(63,64)65)51(9,10)52(71-47)27-43(69-37(8)57)36(7)41(70-52)20-16-19-38-28-68-50(55-38)32(3)22-24-54-49(62)46(61)45(60)39(29-66-13)56(11)12/h15-19,21,25,28,32,34-36,39-48,58-61H,20,22,24,26-27,29H2,1-14H3,(H,54,62)(H2,63,64,65)/b17-15+,19-16+,30-21+,31-18+,33-25+/t32?,34?,35?,36-,39+,40+,41?,42+,43-,44-,45?,46+,47-,48+,52?/m1/s1
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n/an/a 2.1n/an/an/an/an/an/a



The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
Calyculin C (24)
PNG
Show SMILES COC[C@@H](C(O)[C@H](O)C(=O)NC(C)CC(C)c1nc(\C=C\CC2OC3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)C(C)[C@H](O)C(C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C
Show InChI InChI=1S/C51H83N4O15P/c1-29(21-22-52)17-15-18-30(2)31(3)23-32(4)43(58)36(8)39(56)25-42(66-14)46-47(70-71(62,63)64)50(9,10)51(69-46)26-40(57)35(7)41(68-51)20-16-19-37-27-67-49(54-37)33(5)24-34(6)53-48(61)45(60)44(59)38(28-65-13)55(11)12/h15-19,21,23,27,32-36,38-47,56-60H,20,24-26,28H2,1-14H3,(H,53,61)(H2,62,63,64)/b17-15+,19-16+,29-21+,30-18+,31-23+/t32?,33?,34?,35-,36?,38-,39-,40+,41?,42-,43+,44?,45-,46+,47-,51?/m0/s1
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n/an/a 2.6n/an/an/an/an/an/a



The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
Calyculin A (4)
PNG
(Calyculin B (19) | Calyculin E (22) | Calyculin F ...)
Show SMILES COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(\C=C\CC2OC3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)C(C)[C@H](O)C(C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20+,30-17+,32-24+/t31?,33?,34-,35?,37-,38-,39+,40?,41-,42+,43?,44-,45+,46-,50?/m0/s1
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n/an/a 7.5n/an/an/an/an/an/a



The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
Calyculin A (4)
PNG
(Calyculin B (19) | Calyculin E (22) | Calyculin F ...)
Show SMILES COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(\C=C\CC2OC3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)C(C)[C@H](O)C(C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20+,30-17+,32-24+/t31?,33?,34-,35?,37-,38-,39+,40?,41-,42+,43?,44-,45+,46-,50?/m0/s1
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n/an/a 9.0n/an/an/an/an/an/a



The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
Calyculin A (4)
PNG
(Calyculin B (19) | Calyculin E (22) | Calyculin F ...)
Show SMILES COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(\C=C\CC2OC3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)C(C)[C@H](O)C(C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C
Show InChI InChI=1S/C50H81N4O15P/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(65-13)45-46(69-70(61,62)63)49(8,9)50(68-45)26-39(56)34(6)40(67-50)19-15-18-36-27-66-48(53-36)31(3)21-23-52-47(60)44(59)43(58)37(28-64-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-59H,19,21,23,25-26,28H2,1-13H3,(H,52,60)(H2,61,62,63)/b16-14+,18-15+,29-20+,30-17+,32-24+/t31?,33?,34-,35?,37-,38-,39+,40?,41-,42+,43?,44-,45+,46-,50?/m0/s1
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n/an/a 14.0n/an/an/an/an/an/a



The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
Calyculin J (14)
PNG
Show SMILES CC[C@H](O)CC1(OCC\C=C\c2coc(n2)C(C)CCNC(=O)[C@@H](O)C(O)[C@H](COC)N(C)C)O[C@H]([C@H](C[C@H](O)C(C)C2OC(C)([C@H](Br)[C@H]2C)C(\C)=C\C=C\C(\C)=C\C#N)OC)[C@H](OP(O)(O)=O)C1(C)C
Show InChI InChI=1S/C50H82BrN4O15P/c1-14-36(56)27-50(67-25-16-15-20-35-28-66-47(54-35)31(3)22-24-53-46(60)41(59)40(58)37(29-64-12)55(10)11)48(7,8)45(70-71(61,62)63)43(69-50)39(65-13)26-38(57)33(5)42-34(6)44(51)49(9,68-42)32(4)19-17-18-30(2)21-23-52/h15,17-21,28,31,33-34,36-45,56-59H,14,16,22,24-27,29H2,1-13H3,(H,53,60)(H2,61,62,63)/b18-17+,20-15+,30-21+,32-19+/t31?,33?,34-,36-,37-,38-,39-,40?,41-,42?,43+,44+,45-,49?,50?/m0/s1
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n/an/a 20.0n/an/an/an/an/an/a



The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
CHEMBL40248
PNG
(10-[3,9-dimethyl-8-(3-methyl-4-oxopentyl)-(9R)-1,7...)
Show SMILES CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@H](O)C1=C(C)C(=O)OC1=O)C(C)C
Show InChI InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31-,32+,33-,36+,37-,38-,41+/m0/s1
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CHEMBL
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ZINC 0

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PubMed
n/an/a 500.0n/an/an/an/an/an/a



University of California at Irvine

Curated by ChEMBL


Assay Description
Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphorylase a inhibition assay


Bioorg Med Chem Lett 13: 1597-600 (2003)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
CHEMBL295239
PNG
((E)-(R)-4-Hydroxy-2-methyl-hex-2-enedioic acid 6-{...)
Show SMILES CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)\C=C(/C)C(O)=O)C(C)C
Show InChI InChI=1S/C40H68O12/c1-22(2)36(50-35(46)20-30(42)19-27(7)39(47)48)38(49-10)33(45)21-32(44)28(8)31(43)13-11-25(5)37-26(6)16-18-40(52-37)17-15-24(4)34(51-40)14-12-23(3)29(9)41/h19,22-26,28,30-31,33-34,36-38,42-43,45H,11-18,20-21H2,1-10H3,(H,47,48)/b27-19+/t23-,24+,25+,26-,28-,30-,31-,33+,34-,36+,37-,38-,40+/m0/s1
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n/an/a 4000.0n/an/an/an/an/an/a



University of California at Irvine

Curated by ChEMBL


Assay Description
Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphorylase a inhibition assay


Bioorg Med Chem Lett 13: 1597-600 (2003)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
TAUTOMYCIN
PNG
Show SMILES CO[C@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@H](O)C1=C(C)C(=O)OC1=O)C(C)C
Show InChI InChI=1S/C41H66O13/c1-21(2)36(51-34(47)20-31(45)35-27(8)39(48)52-40(35)49)38(50-10)32(46)19-30(44)26(7)29(43)13-11-24(5)37-25(6)16-18-41(54-37)17-15-23(4)33(53-41)14-12-22(3)28(9)42/h21-26,29,31-33,36-38,43,45-46H,11-20H2,1-10H3/t22-,23+,24+,25-,26-,29-,31+,32+,33-,36+,37-,38+,41+/m0/s1
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n/an/a 9400.0n/an/an/an/an/an/a



University of California at Irvine

Curated by ChEMBL


Assay Description
Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphorylase a inhibition assay


Bioorg Med Chem Lett 13: 1597-600 (2003)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
Calyculin A 11,13,21-triacetate (12)
PNG
Show SMILES COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(\C=C\CC2OC3(C[C@@H](OC(C)=O)[C@@H]2C)O[C@H]([C@H](C[C@H](OC(C)=O)C(C)[C@H](OC(C)=O)C(C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C#N)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C
Show InChI InChI=1S/C56H87N4O18P/c1-32(23-25-57)19-17-20-33(2)35(4)27-36(5)50(75-41(10)63)38(7)45(73-39(8)61)28-46(71-16)51-52(78-79(67,68)69)55(11,12)56(77-51)29-47(74-40(9)62)37(6)44(76-56)22-18-21-42-30-72-54(59-42)34(3)24-26-58-53(66)49(65)48(64)43(31-70-15)60(13)14/h17-21,23,27,30,34,36-38,43-52,64-65H,22,24,26,28-29,31H2,1-16H3,(H,58,66)(H2,67,68,69)/b19-17+,21-18+,32-23+,33-20+,35-27+/t34?,36?,37-,38?,43+,44?,45+,46+,47-,48?,49+,50-,51-,52+,56?/m1/s1
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The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
C9/C35-calyculin (16)
PNG
Show SMILES CO[C@@H](C[C@H](O)C(C)[C@H](O)C(C)CO)[C@H]1OC2(C[C@@H](O)[C@H](C)C(CCO)O2)C(C)(C)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C23H45O12P/c1-12(11-25)19(28)14(3)15(26)9-18(32-6)20-21(35-36(29,30)31)22(4,5)23(34-20)10-16(27)13(2)17(33-23)7-8-24/h12-21,24-28H,7-11H2,1-6H3,(H2,29,30,31)/t12?,13-,14?,15-,16+,17?,18-,19+,20+,21-,23?/m0/s1
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The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
11,13-O-isopropylidene-calyculin A (6)
PNG
Show SMILES COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(\C=C\CC2OC3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@@H]2OC(C)(C)O[C@H](C(C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C#N)C2C)OC)[C@H](OP(O)(O)=O)C3(C)C)co1)N(C)C
Show InChI InChI=1S/C53H85N4O15P/c1-31(22-24-54)18-16-19-32(2)34(4)26-35(5)46-37(7)42(68-52(10,11)70-46)27-43(66-15)47-48(72-73(62,63)64)51(8,9)53(71-47)28-40(58)36(6)41(69-53)21-17-20-38-29-67-50(56-38)33(3)23-25-55-49(61)45(60)44(59)39(30-65-14)57(12)13/h16-20,22,26,29,33,35-37,39-48,58-60H,21,23,25,27-28,30H2,1-15H3,(H,55,61)(H2,62,63,64)/b18-16+,20-17+,31-22+,32-19+,34-26+/t33?,35?,36-,37?,39-,40+,41?,42-,43-,44?,45-,46+,47+,48-,53?/m0/s1
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The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
Dephosphonocalyculin A (17)
PNG
Show SMILES COC[C@@H](C(O)[C@H](O)C(=O)NCCC(C)c1nc(\C=C\CC2OC3(C[C@@H](O)[C@@H]2C)O[C@H]([C@H](C[C@H](O)C(C)[C@H](O)C(C)\C=C(/C)\C(\C)=C\C=C\C(\C)=C\C#N)OC)[C@H](O)C3(C)C)co1)N(C)C
Show InChI InChI=1S/C50H80N4O12/c1-29(20-22-51)16-14-17-30(2)32(4)24-33(5)42(57)35(7)38(55)25-41(63-13)45-46(60)49(8,9)50(66-45)26-39(56)34(6)40(65-50)19-15-18-36-27-64-48(53-36)31(3)21-23-52-47(61)44(59)43(58)37(28-62-12)54(10)11/h14-18,20,24,27,31,33-35,37-46,55-60H,19,21,23,25-26,28H2,1-13H3,(H,52,61)/b16-14+,18-15+,29-20+,30-17+,32-24+/t31?,33?,34-,35?,37-,38-,39+,40?,41-,42+,43?,44-,45+,46-,50?/m0/s1
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The University of Tokyo



Assay Description
Protein phosphatase inhibitory activity of calyculin derivatives.


Chem Biol 9: 309-19 (2002)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
CHEMBL602231
PNG
(2-(2-Carboxy-benzoylamino)-4-(30-chloro-40-fluorob...)
Show SMILES CCOC(=O)c1c(NC(=O)c2ccccc2C(O)=O)scc1-c1ccc(cc1)-c1ccc(F)c(Cl)c1
Show InChI InChI=1S/C27H19ClFNO5S/c1-2-35-27(34)23-20(16-9-7-15(8-10-16)17-11-12-22(29)21(28)13-17)14-36-25(23)30-24(31)18-5-3-4-6-19(18)26(32)33/h3-14H,2H2,1H3,(H,30,31)(H,32,33)
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n/an/a 23100.0n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTPalpha expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
CHEMBL40247
PNG
((S)-2-Hydroxy-2-methyl-succinic acid 4-{(1R,2S,3R,...)
Show SMILES CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@](C)(O)C(O)=O)C(C)C
Show InChI InChI=1S/C38H66O12/c1-21(2)33(48-32(43)20-37(9,46)36(44)45)35(47-10)30(42)19-29(41)26(7)28(40)13-11-24(5)34-25(6)16-18-38(50-34)17-15-23(4)31(49-38)14-12-22(3)27(8)39/h21-26,28,30-31,33-35,40,42,46H,11-20H2,1-10H3,(H,44,45)/t22-,23+,24+,25-,26-,28-,30+,31-,33+,34-,35-,37-,38+/m0/s1
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n/an/a 29000.0n/an/an/an/an/an/a



University of California at Irvine

Curated by ChEMBL


Assay Description
Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphorylase a inhibition assay


Bioorg Med Chem Lett 13: 1597-600 (2003)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
CHEMBL599646
PNG
(4-Biphenyl-4-yl-2-(2-carboxy-benzoylamino)-5-methy...)
Show SMILES CCOC(=O)c1c(NC(=O)c2ccccc2C(O)=O)scc1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C27H21NO5S/c1-2-33-27(32)23-22(19-14-12-18(13-15-19)17-8-4-3-5-9-17)16-34-25(23)28-24(29)20-10-6-7-11-21(20)26(30)31/h3-16H,2H2,1H3,(H,28,29)(H,30,31)
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n/an/a 49700.0n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTPalpha expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
CHEMBL598217
PNG
(4-Biphenyl-4-yl-2-[(3-carboxy-bicyclo[2.2.1]hept-5...)
Show SMILES CC(C)OC(=O)c1c(NC(=O)C2C3CC(C=C3)C2C(O)=O)scc1-c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C29H27NO5S/c1-16(2)35-29(34)25-22(19-10-8-18(9-11-19)17-6-4-3-5-7-17)15-36-27(25)30-26(31)23-20-12-13-21(14-20)24(23)28(32)33/h3-13,15-16,20-21,23-24H,14H2,1-2H3,(H,30,31)(H,32,33)
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n/an/a>100000.0n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTPalpha expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
CHEMBL603479
PNG
(2-[(3-Carboxy-bicyclo[2.2.1]hept-5-ene-2-carbonyl)...)
Show SMILES CC(C)OC(=O)c1c(NC(=O)C2C3CC(C=C3)C2C(O)=O)scc1-c1ccc(cc1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C29H26ClNO5S/c1-15(2)36-29(35)25-22(18-5-3-16(4-6-18)17-9-11-21(30)12-10-17)14-37-27(25)31-26(32)23-19-7-8-20(13-19)24(23)28(33)34/h3-12,14-15,19-20,23-24H,13H2,1-2H3,(H,31,32)(H,33,34)
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n/an/a>100000.0n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTPalpha expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
CHEMBL598832
PNG
(3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-(thiazo...)
Show SMILES CCc1oc2cc(ccc2c1C(=O)c1cc(Br)c(O)c(Br)c1)S(=O)(=O)Nc1nccs1
Show InChI InChI=1S/C20H14Br2N2O5S2/c1-2-15-17(18(25)10-7-13(21)19(26)14(22)8-10)12-4-3-11(9-16(12)29-15)31(27,28)24-20-23-5-6-30-20/h3-9,26H,2H2,1H3,(H,23,24)
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n/an/a>100000.0n/an/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Inhibition of PTPalpha expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
CHEMBL295238
PNG
((R)-2-Hydroxy-2-methyl-succinic acid 4-{(1R,2S,3R,...)
Show SMILES CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)C[C@@](C)(O)C(O)=O)C(C)C
Show InChI InChI=1S/C38H66O12/c1-21(2)33(48-32(43)20-37(9,46)36(44)45)35(47-10)30(42)19-29(41)26(7)28(40)13-11-24(5)34-25(6)16-18-38(50-34)17-15-23(4)31(49-38)14-12-22(3)27(8)39/h21-26,28,30-31,33-35,40,42,46H,11-20H2,1-10H3,(H,44,45)/t22-,23+,24+,25-,26-,28-,30+,31-,33+,34-,35-,37+,38+/m0/s1
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n/an/a 100000.0n/an/an/an/an/an/a



University of California at Irvine

Curated by ChEMBL


Assay Description
Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphorylase a inhibition assay


Bioorg Med Chem Lett 13: 1597-600 (2003)

More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(Homo sapiens)
CHEMBL40659
PNG
(4-Phosphono-butyric acid (1R,2S,3R,6S,7S,10R)-10-[...)
Show SMILES CO[C@@H]([C@H](O)CC(=O)[C@@H](C)[C@@H](O)CC[C@@H](C)[C@@H]1O[C@]2(CC[C@@H](C)[C@H](CC[C@H](C)C(C)=O)O2)CC[C@@H]1C)[C@H](OC(=O)CCCP(O)(O)=O)C(C)C
Show InChI InChI=1S/C37H67O12P/c1-22(2)34(47-33(42)11-10-20-50(43,44)45)36(46-9)31(41)21-30(40)27(7)29(39)14-12-25(5)35-26(6)17-19-37(49-35)18-16-24(4)32(48-37)15-13-23(3)28(8)38/h22-27,29,31-32,34-36,39,41H,10-21H2,1-9H3,(H2,43,44,45)/t23-,24+,25+,26-,27-,29-,31+,32-,34+,35-,36-,37+/m0/s1
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n/an/a 300000.0n/an/an/an/an/an/a



University of California at Irvine

Curated by ChEMBL


Assay Description
Inhibition of protein phosphatase 2A (PP2A) was determined by standard phosphorylase a inhibition assay


Bioorg Med Chem Lett 13: 1597-600 (2003)

More data for this
Ligand-Target Pair