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Compile Data Set for Download or QSAR

Found 163 hits with Last Name = 'akimoto' 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
Protein phosphatase 2A regulatory subunit B'


(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
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n/an/a 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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(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
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n/an/a 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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(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
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n/an/a 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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(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
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n/an/a 1.10n/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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(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
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n/an/a 2.10n/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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(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
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n/an/a 2.60n/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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Protein phosphatase 2A regulatory subunit B'


(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
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n/an/a 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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325416
PNG
((S)-4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyr...)
Show SMILES O=C(NC[C@@H]1CCCCN1)c1ccc(cc1)-c1cnc2ccc(NCC3CC3)nn12
Show InChI InChI=1S/C23H28N6O/c30-23(27-14-19-3-1-2-12-24-19)18-8-6-17(7-9-18)20-15-26-22-11-10-21(28-29(20)22)25-13-16-4-5-16/h6-11,15-16,19,24H,1-5,12-14H2,(H,25,28)(H,27,30)/t19-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325375
PNG
((S)-4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyr...)
Show SMILES O=C(NC[C@@H]1CCCN1)c1ccc(cc1)-c1cnc2ccc(NCC3CC3)nn12
Show InChI InChI=1S/C22H26N6O/c29-22(26-13-18-2-1-11-23-18)17-7-5-16(6-8-17)19-14-25-21-10-9-20(27-28(19)21)24-12-15-3-4-15/h5-10,14-15,18,23H,1-4,11-13H2,(H,24,27)(H,26,29)/t18-/m0/s1
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n/an/a 55n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325371
PNG
(4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridaz...)
Show SMILES CC(CN(C)C)NC(=O)c1ccc(cc1)-c1cnc2ccc(NCC3CC3)nn12
Show InChI InChI=1S/C22H28N6O/c1-15(14-27(2)3)25-22(29)18-8-6-17(7-9-18)19-13-24-21-11-10-20(26-28(19)21)23-12-16-4-5-16/h6-11,13,15-16H,4-5,12,14H2,1-3H3,(H,23,26)(H,25,29)
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n/an/a 73n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325370
PNG
(4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridaz...)
Show SMILES CCN(CC)CCNC(=O)c1ccc(cc1)-c1cnc2ccc(NCC3CC3)nn12
Show InChI InChI=1S/C23H30N6O/c1-3-28(4-2)14-13-24-23(30)19-9-7-18(8-10-19)20-16-26-22-12-11-21(27-29(20)22)25-15-17-5-6-17/h7-12,16-17H,3-6,13-15H2,1-2H3,(H,24,30)(H,25,27)
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n/an/a 79n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325415
PNG
((R)-4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyr...)
Show SMILES O=C(NC[C@H]1CCCN1)c1ccc(cc1)-c1cnc2ccc(NCC3CC3)nn12
Show InChI InChI=1S/C22H26N6O/c29-22(26-13-18-2-1-11-23-18)17-7-5-16(6-8-17)19-14-25-21-10-9-20(27-28(19)21)24-12-15-3-4-15/h5-10,14-15,18,23H,1-4,11-13H2,(H,24,27)(H,26,29)/t18-/m1/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325418
PNG
((S)-4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyr...)
Show SMILES CN1CCC[C@H]1CNC(=O)c1ccc(cc1)-c1cnc2ccc(NCC3CC3)nn12
Show InChI InChI=1S/C23H28N6O/c1-28-12-2-3-19(28)14-26-23(30)18-8-6-17(7-9-18)20-15-25-22-11-10-21(27-29(20)22)24-13-16-4-5-16/h6-11,15-16,19H,2-5,12-14H2,1H3,(H,24,27)(H,26,30)/t19-/m0/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325417
PNG
((S)-4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyr...)
Show SMILES CCN1CCC[C@H]1CNC(=O)c1ccc(cc1)-c1cnc2ccc(NCC3CC3)nn12
Show InChI InChI=1S/C24H30N6O/c1-2-29-13-3-4-20(29)15-27-24(31)19-9-7-18(8-10-19)21-16-26-23-12-11-22(28-30(21)23)25-14-17-5-6-17/h7-12,16-17,20H,2-6,13-15H2,1H3,(H,25,28)(H,27,31)/t20-/m0/s1
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n/an/a 140n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325414
PNG
((R)-(4-(6-(cyclopropylmethylamino)imidazo[1,2-b]py...)
Show SMILES O=C(N1CCC[C@@H]1CN1CCCC1)c1ccc(cc1)-c1cnc2ccc(NCC3CC3)nn12
Show InChI InChI=1S/C26H32N6O/c33-26(31-15-3-4-22(31)18-30-13-1-2-14-30)21-9-7-20(8-10-21)23-17-28-25-12-11-24(29-32(23)25)27-16-19-5-6-19/h7-12,17,19,22H,1-6,13-16,18H2,(H,27,29)/t22-/m1/s1
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Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
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
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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)


Article DOI: 10.1016/S1074-5521(02)00118-7
BindingDB Entry DOI: 10.7270/Q2W66J5W
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325368
PNG
((S)-4-(6-(3-chlorobenzylamino)imidazo[1,2-b]pyrida...)
Show SMILES Clc1cccc(CNc2ccc3ncc(-c4ccc(cc4)C(=O)NC[C@@H]4CCCN4)n3n2)c1
Show InChI InChI=1S/C25H25ClN6O/c26-20-4-1-3-17(13-20)14-28-23-10-11-24-29-16-22(32(24)31-23)18-6-8-19(9-7-18)25(33)30-15-21-5-2-12-27-21/h1,3-4,6-11,13,16,21,27H,2,5,12,14-15H2,(H,28,31)(H,30,33)/t21-/m0/s1
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n/an/a 190n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325369
PNG
(4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridaz...)
Show SMILES CN(C)CCNC(=O)c1ccc(cc1)-c1cnc2ccc(NCC3CC3)nn12
Show InChI InChI=1S/C21H26N6O/c1-26(2)12-11-22-21(28)17-7-5-16(6-8-17)18-14-24-20-10-9-19(25-27(18)20)23-13-15-3-4-15/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,22,28)(H,23,25)
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n/an/a 200n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325403
PNG
((S)-4-(6-(cyclopropylamino)imidazo[1,2-b]pyridazin...)
Show SMILES O=C(NC[C@@H]1CCCN1)c1ccc(cc1)-c1cnc2ccc(NC3CC3)nn12
Show InChI InChI=1S/C21H24N6O/c28-21(24-12-17-2-1-11-22-17)15-5-3-14(4-6-15)18-13-23-20-10-9-19(26-27(18)20)25-16-7-8-16/h3-6,9-10,13,16-17,22H,1-2,7-8,11-12H2,(H,24,28)(H,25,26)/t17-/m0/s1
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n/an/a 200n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325402
PNG
((S)-4-(6-(isopropylamino)imidazo[1,2-b]pyridazin-3...)
Show SMILES CC(C)Nc1ccc2ncc(-c3ccc(cc3)C(=O)NC[C@@H]3CCCN3)n2n1
Show InChI InChI=1S/C21H26N6O/c1-14(2)25-19-9-10-20-23-13-18(27(20)26-19)15-5-7-16(8-6-15)21(28)24-12-17-4-3-11-22-17/h5-10,13-14,17,22H,3-4,11-12H2,1-2H3,(H,24,28)(H,25,26)/t17-/m0/s1
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n/an/a 270n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325412
PNG
(CHEMBL1223206 | N-(2-aminopropyl)-4-(6-(cyclopropy...)
Show SMILES CC(N)CNC(=O)c1ccc(cc1)-c1cnc2ccc(NCC3CC3)nn12
Show InChI InChI=1S/C20H24N6O/c1-13(21)10-24-20(27)16-6-4-15(5-7-16)17-12-23-19-9-8-18(25-26(17)19)22-11-14-2-3-14/h4-9,12-14H,2-3,10-11,21H2,1H3,(H,22,25)(H,24,27)
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n/an/a 310n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325374
PNG
((S)-4-(6-(3,4-dichlorobenzylamino)imidazo[1,2-b]py...)
Show SMILES Clc1ccc(CNc2ccc3ncc(-c4ccc(cc4)C(=O)NC[C@@H]4CCCN4)n3n2)cc1Cl
Show InChI InChI=1S/C25H24Cl2N6O/c26-20-8-3-16(12-21(20)27)13-29-23-9-10-24-30-15-22(33(24)32-23)17-4-6-18(7-5-17)25(34)31-14-19-2-1-11-28-19/h3-10,12,15,19,28H,1-2,11,13-14H2,(H,29,32)(H,31,34)/t19-/m0/s1
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n/an/a 320n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325404
PNG
((S)-4-(6-(benzylamino)imidazo[1,2-b]pyridazin-3-yl...)
Show SMILES O=C(NC[C@@H]1CCCN1)c1ccc(cc1)-c1cnc2ccc(NCc3ccccc3)nn12
Show InChI InChI=1S/C25H26N6O/c32-25(29-16-21-7-4-14-26-21)20-10-8-19(9-11-20)22-17-28-24-13-12-23(30-31(22)24)27-15-18-5-2-1-3-6-18/h1-3,5-6,8-13,17,21,26H,4,7,14-16H2,(H,27,30)(H,29,32)/t21-/m0/s1
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n/an/a 330n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325411
PNG
(4-(6-(cyclopropylmethylamino)imidazo[1,2-b]pyridaz...)
Show SMILES CN(C)CCN(C)C(=O)c1ccc(cc1)-c1cnc2ccc(NCC3CC3)nn12
Show InChI InChI=1S/C22H28N6O/c1-26(2)12-13-27(3)22(29)18-8-6-17(7-9-18)19-15-24-21-11-10-20(25-28(19)21)23-14-16-4-5-16/h6-11,15-16H,4-5,12-14H2,1-3H3,(H,23,25)
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n/an/a 330n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325366
PNG
((S)-4-(6-(3-(1H-imidazol-1-yl)propylamino)imidazo[...)
Show SMILES O=C(NC[C@@H]1CCCN1)c1ccc(cc1)-c1cnc2ccc(NCCCn3ccnc3)nn12
Show InChI InChI=1S/C24H28N8O/c33-24(29-15-20-3-1-10-26-20)19-6-4-18(5-7-19)21-16-28-23-9-8-22(30-32(21)23)27-11-2-13-31-14-12-25-17-31/h4-9,12,14,16-17,20,26H,1-3,10-11,13,15H2,(H,27,30)(H,29,33)/t20-/m0/s1
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n/an/a 380n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325367
PNG
(CHEMBL1223136 | trans-4-(6-(4-hydroxycyclohexylami...)
Show SMILES O[C@H]1CC[C@@H](CC1)Nc1ccc2ncc(-c3ccc(cc3)C(=O)NC[C@@H]3CCCN3)n2n1
Show InChI InChI=1S/C24H30N6O2/c31-20-9-7-18(8-10-20)28-22-11-12-23-26-15-21(30(23)29-22)16-3-5-17(6-4-16)24(32)27-14-19-2-1-13-25-19/h3-6,11-12,15,18-20,25,31H,1-2,7-10,13-14H2,(H,27,32)(H,28,29)/t18-,19-,20-/m0/s1
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n/an/a 530n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325406
PNG
((S)-4-(6-(3-hydroxypropylamino)imidazo[1,2-b]pyrid...)
Show SMILES OCCCNc1ccc2ncc(-c3ccc(cc3)C(=O)NC[C@@H]3CCCN3)n2n1
Show InChI InChI=1S/C21H26N6O2/c28-12-2-11-23-19-8-9-20-24-14-18(27(20)26-19)15-4-6-16(7-5-15)21(29)25-13-17-3-1-10-22-17/h4-9,14,17,22,28H,1-3,10-13H2,(H,23,26)(H,25,29)/t17-/m0/s1
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n/an/a 550n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325373
PNG
(4-(6-(3,4-dichlorobenzylamino)imidazo[1,2-b]pyrida...)
Show SMILES Clc1ccc(CNc2ccc3ncc(-c4ccc(cc4)C(=O)NCCN4CCCC4)n3n2)cc1Cl
Show InChI InChI=1S/C26H26Cl2N6O/c27-21-8-3-18(15-22(21)28)16-30-24-9-10-25-31-17-23(34(25)32-24)19-4-6-20(7-5-19)26(35)29-11-14-33-12-1-2-13-33/h3-10,15,17H,1-2,11-14,16H2,(H,29,35)(H,30,32)
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n/an/a 590n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325372
PNG
(4-(6-(3,4-dichlorobenzylamino)imidazo[1,2-b]pyrida...)
Show SMILES CN(C)CCNC(=O)c1ccc(cc1)-c1cnc2ccc(NCc3ccc(Cl)c(Cl)c3)nn12
Show InChI InChI=1S/C24H24Cl2N6O/c1-31(2)12-11-27-24(33)18-6-4-17(5-7-18)21-15-29-23-10-9-22(30-32(21)23)28-14-16-3-8-19(25)20(26)13-16/h3-10,13,15H,11-12,14H2,1-2H3,(H,27,33)(H,28,30)
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n/an/a 1.10E+3n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325401
PNG
((S)-4-(6-(methylamino)imidazo[1,2-b]pyridazin-3-yl...)
Show SMILES CNc1ccc2ncc(-c3ccc(cc3)C(=O)NC[C@@H]3CCCN3)n2n1
Show InChI InChI=1S/C19H22N6O/c1-20-17-8-9-18-22-12-16(25(18)24-17)13-4-6-14(7-5-13)19(26)23-11-15-3-2-10-21-15/h4-9,12,15,21H,2-3,10-11H2,1H3,(H,20,24)(H,23,26)/t15-/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325393
PNG
((4-(6-(3,4-dichlorobenzylamino)imidazo[1,2-b]pyrid...)
Show SMILES Clc1ccc(CNc2ccc3ncc(-c4ccc(cc4)C(=O)N4CCC(CC4)N4CCCC4)n3n2)cc1Cl
Show InChI InChI=1S/C29H30Cl2N6O/c30-24-8-3-20(17-25(24)31)18-32-27-9-10-28-33-19-26(37(28)34-27)21-4-6-22(7-5-21)29(38)36-15-11-23(12-16-36)35-13-1-2-14-35/h3-10,17,19,23H,1-2,11-16,18H2,(H,32,34)
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n/an/a 1.40E+3n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Matrix metalloproteinase-14 (MMP14)


(Homo sapiens (Human))
BDBM50296234
PNG
((-)-epigallocatechin-3-(3''-O-methyl)gallate | (2R...)
Show SMILES COc1cc(cc(O)c1O)C(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C23H20O11/c1-32-18-5-10(4-16(28)21(18)30)23(31)34-19-8-12-13(25)6-11(24)7-17(12)33-22(19)9-2-14(26)20(29)15(27)3-9/h2-7,19,22,24-30H,8H2,1H3/t19-,22-/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



University of Shizuoka and Global COE Program

Curated by ChEMBL


Assay Description
Inhibition of human recombinant MT1-MMP expressed in Escherichia coli by fluorogenic peptide cleavage assay


Bioorg Med Chem Lett 19: 4171-4 (2009)


Article DOI: 10.1016/j.bmcl.2009.05.111
BindingDB Entry DOI: 10.7270/Q2M61K88
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325391
PNG
(4-(6-(3,4-dichlorobenzylamino)imidazo[1,2-b]pyrida...)
Show SMILES CN(C)CCN(C)C(=O)c1ccc(cc1)-c1cnc2ccc(NCc3ccc(Cl)c(Cl)c3)nn12
Show InChI InChI=1S/C25H26Cl2N6O/c1-31(2)12-13-32(3)25(34)19-7-5-18(6-8-19)22-16-29-24-11-10-23(30-33(22)24)28-15-17-4-9-20(26)21(27)14-17/h4-11,14,16H,12-13,15H2,1-3H3,(H,28,30)
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n/an/a 2.10E+3n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens)
BDBM50325374
PNG
((S)-4-(6-(3,4-dichlorobenzylamino)imidazo[1,2-b]py...)
Show SMILES Clc1ccc(CNc2ccc3ncc(-c4ccc(cc4)C(=O)NC[C@@H]4CCCN4)n3n2)cc1Cl
Show InChI InChI=1S/C25H24Cl2N6O/c26-20-8-3-16(12-21(20)27)13-29-23-9-10-24-30-15-22(33(24)32-23)17-4-6-18(7-5-17)25(34)31-14-19-2-1-11-28-19/h3-10,12,15,19,28H,1-2,11,13-14H2,(H,29,32)(H,31,34)/t19-/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of recombinant IKKalpha after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325380
PNG
(4-(6-(3,4-dichlorobenzylamino)imidazo[1,2-b]pyrida...)
Show SMILES CN(C)CCCNC(=O)c1ccc(cc1)-c1cnc2ccc(NCc3ccc(Cl)c(Cl)c3)nn12
Show InChI InChI=1S/C25H26Cl2N6O/c1-32(2)13-3-12-28-25(34)19-7-5-18(6-8-19)22-16-30-24-11-10-23(31-33(22)24)29-15-17-4-9-20(26)21(27)14-17/h4-11,14,16H,3,12-13,15H2,1-2H3,(H,28,34)(H,29,31)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
Inhibitor of NF-kappa-B kinase (IKK)


(Homo sapiens (human))
BDBM50325377
PNG
(4-(6-(3,4-dichlorobenzylamino)imidazo[1,2-b]pyrida...)
Show SMILES Clc1ccc(CNc2ccc3ncc(-c4ccc(cc4)C(=O)NCCN4CCCCC4)n3n2)cc1Cl
Show InChI InChI=1S/C27H28Cl2N6O/c28-22-9-4-19(16-23(22)29)17-31-25-10-11-26-32-18-24(35(26)33-25)20-5-7-21(8-6-20)27(36)30-12-15-34-13-2-1-3-14-34/h4-11,16,18H,1-3,12-15,17H2,(H,30,36)(H,31,33)
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n/an/a 2.40E+3n/an/an/an/an/an/a



Daiichi Sankyo Co., Ltd

Curated by ChEMBL


Assay Description
Inhibition of purified His-tagged IKK-beta after 15 mins


Bioorg Med Chem Lett 20: 5113-8 (2010)


Article DOI: 10.1016/j.bmcl.2010.07.026
BindingDB Entry DOI: 10.7270/Q2513ZDM
More data for this
Ligand-Target Pair
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