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Compile Data Set for Download or QSAR

Found 15 hits Enz. Inhib. hit(s) with Target = 'Protein phosphatase 1 regulatory subunit 1A (PP1)' AND taxid = 9606   
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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40785
PNG
(Calyculinamide A (18))
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
KEGG

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PubMed
n/an/a 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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40776
PNG
(Calyculin A (4) | Calyculin B (19) | Calyculin E (...)
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
KEGG

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PubMed
n/an/a 8.20n/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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40782
PNG
(C1/C34-Calyculin A (15))
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
KEGG

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n/an/a 9n/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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40787
PNG
(Des-N-methylcalyculin A (20))
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
KEGG

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n/an/a 11n/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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40780
PNG
(Calyculin A 21-acetate (13))
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
KEGG

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PubMed
n/an/a 13n/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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40777
PNG
(Hemicalyculin A (5))
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
KEGG

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n/an/a 14n/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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40790
PNG
(Calyculin C (24))
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
KEGG

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n/an/a 29n/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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40776
PNG
(Calyculin A (4) | Calyculin B (19) | Calyculin E (...)
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
KEGG

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PubMed
n/an/a 55n/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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40781
PNG
(Calyculin J (14))
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
KEGG

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PubMed
n/an/a 105n/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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40776
PNG
(Calyculin A (4) | Calyculin B (19) | Calyculin E (...)
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
KEGG

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PubMed
n/an/a 112n/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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40776
PNG
(Calyculin A (4) | Calyculin B (19) | Calyculin E (...)
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
KEGG

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n/an/a 185n/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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40784
PNG
(Dephosphonocalyculin A (17))
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
KEGG

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n/an/a>1.00E+4n/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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40779
PNG
(Calyculin A 11,13,21-triacetate (12))
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
KEGG

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PubMed
n/an/a>1.00E+4n/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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40778
PNG
(11,13-O-isopropylidene-calyculin A (6))
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
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

AffyNet 
PubMed
n/an/a>1.00E+4n/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 1 regulatory subunit 1A (PP1)


(Homo sapiens (Human))
BDBM40783
PNG
(C9/C35-calyculin (16))
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
KEGG

UniProtKB/SwissProt

antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
AffyNet 
PubMed
n/an/a>1.00E+4n/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