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Compile Data Set for Download or QSAR

Found 26 hits of affinity data for UniProtKB/TrEMBL: Q5T948   
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)
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
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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)
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
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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)
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
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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)
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
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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)
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
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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)
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
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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)
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
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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)
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
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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)
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
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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)
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
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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)
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
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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)
BDBM50127377
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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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)
BDBM50127375
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)
BDBM50366883
PNG
(TAUTOMYCIN)
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)
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
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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)
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
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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)
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
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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)
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
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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)
BDBM50307997
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


Bioorg Med Chem 18: 1773-82 (2010)

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


(Homo sapiens)
BDBM50127378
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)
BDBM50307999
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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PubMed
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


Bioorg Med Chem 18: 1773-82 (2010)

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


(Homo sapiens)
BDBM50307989
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


Bioorg Med Chem 18: 1773-82 (2010)

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


(Homo sapiens)
BDBM50307990
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


Bioorg Med Chem 18: 1773-82 (2010)

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


(Homo sapiens)
BDBM50308000
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


Bioorg Med Chem 18: 1773-82 (2010)

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


(Homo sapiens)
BDBM50127376
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)
BDBM50127379
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