Found 49 hits with Last Name = 'fusetani' and Initial = 'n' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40777
(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 |r| 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 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40776
(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 |r| 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 | PDB
UniProtKB/SwissProt
antibodypedia
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UniChem
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| Article
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40787
(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 |r| 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 | PDB
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| PC cid
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| Article
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| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40782
(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 |r| 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 | PDB
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| PC cid
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| n/a | n/a | 1.10 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40785
(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 |r| 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 | PDB
UniProtKB/SwissProt
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| PC cid
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| Article
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| n/a | n/a | 1.5 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40780
(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 |r| 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 | PDB
UniProtKB/SwissProt
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| PC cid
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UniChem
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| Article
PubMed
| n/a | n/a | 2.10 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40790
(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 |r| 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 | PDB
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 2.60 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50269601
(CHEMBL507449 | cyclotheonamide E)Show SMILES [#6]-[#6]-[#6@@H](-[#6])-[#6@@H]-1-[#7]-[#6](=O)-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)\[#6]=[#6]\[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-c1ccccc1 |r,t:34| Show InChI InChI=1S/C43H58N10O9/c1-4-25(2)36-40(60)49-29(22-28-14-17-30(54)18-15-28)16-19-34(55)47-24-32(51-38(58)26(3)48-35(56)23-27-10-6-5-7-11-27)42(62)53-21-9-13-33(53)39(59)50-31(37(57)41(61)52-36)12-8-20-46-43(44)45/h5-7,10-11,14-19,25-26,29,31-33,36,54H,4,8-9,12-13,20-24H2,1-3H3,(H,47,55)(H,48,56)(H,49,60)(H,50,59)(H,51,58)(H,52,61)(H4,44,45,46)/b19-16+/t25-,26+,29-,31+,32+,33+,36+/m1/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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PubMed
| n/a | n/a | 2.90 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
J Nat Prod 61: 667-70 (1998)
Article DOI: 10.1021/np970544n
BindingDB Entry DOI: 10.7270/Q2GB24XX |
More data for this
Ligand-Target Pair | |
Protein phosphatase 1 regulatory subunit 1A
(Homo sapiens (Human)) | BDBM40785
(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 |r| 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
UniProtKB/SwissProt
antibodypedia
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AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40776
(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 |r| 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 | PDB
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| n/a | n/a | 7.5 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM40776
(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 |r| 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/a | n/a | 8.20 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40776
(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 |r| 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 | PDB
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| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM40782
(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 |r| 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/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50259920
(CHEMBL448342 | Cyclotheonamide E3)Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H]-1-[#7]-[#6](=O)-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)\[#6]=[#6]\[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-[#6]-[#6](-[#6])-[#6] |r,t:34| Show InChI InChI=1S/C40H60N10O9/c1-6-23(4)33-37(57)46-26(20-25-11-14-27(51)15-12-25)13-16-31(52)44-21-29(48-35(55)24(5)45-32(53)19-22(2)3)39(59)50-18-8-10-30(50)36(56)47-28(34(54)38(58)49-33)9-7-17-43-40(41)42/h11-16,22-24,26,28-30,33,51H,6-10,17-21H2,1-5H3,(H,44,52)(H,45,53)(H,46,57)(H,47,56)(H,48,55)(H,49,58)(H4,41,42,43)/b16-13+/t23-,24-,26+,28-,29-,30-,33+/m0/s1 | PDB
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| n/a | n/a | 9.5 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
J Nat Prod 61: 667-70 (1998)
Article DOI: 10.1021/np970544n
BindingDB Entry DOI: 10.7270/Q2GB24XX |
More data for this
Ligand-Target Pair | |
Protein phosphatase 1 regulatory subunit 1A
(Homo sapiens (Human)) | BDBM40787
(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 |r| 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/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM40780
(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 |r| 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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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Prothrombin
(Homo sapiens (Human)) | BDBM50259922
(CHEMBL505589 | Cyclotheonamide E2)Show SMILES [#6]-[#6]-[#6@H](-[#6])-[#6@H]-1-[#7]-[#6](=O)-[#6](=O)-[#6@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)\[#6]=[#6]\[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6]-1=O)-[#7]-[#6](=O)-[#6@H](-[#6])-[#7]-[#6](=O)-c1ccccc1 |r,t:34| Show InChI InChI=1S/C42H56N10O9/c1-4-24(2)34-39(59)48-28(22-26-14-17-29(53)18-15-26)16-19-33(54)46-23-31(50-36(56)25(3)47-37(57)27-10-6-5-7-11-27)41(61)52-21-9-13-32(52)38(58)49-30(35(55)40(60)51-34)12-8-20-45-42(43)44/h5-7,10-11,14-19,24-25,28,30-32,34,53H,4,8-9,12-13,20-23H2,1-3H3,(H,46,54)(H,47,57)(H,48,59)(H,49,58)(H,50,56)(H,51,60)(H4,43,44,45)/b19-16+/t24-,25-,28+,30-,31-,32-,34+/m0/s1 | PDB
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| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
J Nat Prod 61: 667-70 (1998)
Article DOI: 10.1021/np970544n
BindingDB Entry DOI: 10.7270/Q2GB24XX |
More data for this
Ligand-Target Pair | |
Cathepsin B
(Homo sapiens (Human)) | BDBM50157741
(CHEMBL374508 | E-64 | E64)Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@H]-1-[#8]-[#6@@H]-1-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6]-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7] |r| Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1 | PDB
MMDB
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| n/a | n/a | 13.7 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibitory activity against Cathepsin B was determined |
Bioorg Med Chem Lett 9: 3397-402 (1999)
BindingDB Entry DOI: 10.7270/Q2G44SGN |
More data for this
Ligand-Target Pair | |
Protein phosphatase 1 regulatory subunit 1A
(Homo sapiens (Human)) | BDBM40777
(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 |r| 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/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40776
(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 |r| 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 | PDB
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| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40781
(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 |r| 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 | PDB
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| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Cathepsin B
(Homo sapiens (Human)) | BDBM50213272
(CHEBI:6426 | Leupeptin)Show SMILES CC(C)C[C@H](NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C=O |r| Show InChI InChI=1S/C20H38N6O4/c1-12(2)9-16(24-14(5)28)19(30)26-17(10-13(3)4)18(29)25-15(11-27)7-6-8-23-20(21)22/h11-13,15-17H,6-10H2,1-5H3,(H,24,28)(H,25,29)(H,26,30)(H4,21,22,23)/t15-,16-,17-/m0/s1 | PDB
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| n/a | n/a | 21.6 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibitory activity against Cathepsin B was determined |
Bioorg Med Chem Lett 9: 3397-402 (1999)
BindingDB Entry DOI: 10.7270/Q2G44SGN |
More data for this
Ligand-Target Pair | |
Prothrombin
(Homo sapiens (Human)) | BDBM50118723
(CHEMBL342672 | CYCLOTHEONAMIDE A | N-[14-Benzyl-18...)Show SMILES [#7]\[#6](-[#7])=[#7]\[#6]-[#6]-[#6]-[#6@@H]-1-[#7]-[#6](=O)-[#6@@H]-2-[#6]-[#6]-[#6]-[#7]-2-[#6](=O)-[#6@H](-[#6]-[#7]-[#6](=O)\[#6]=[#6]\[#6@H](-[#6]-c2ccc(-[#8])cc2)-[#7]-[#6](=O)-[#6@@H](-[#6]-c2ccccc2)-[#7]-[#6](=O)-[#6]-1=O)-[#7]-[#6]=O |r,t:24| Show InChI InChI=1S/C36H45N9O8/c37-36(38)39-16-4-8-26-31(49)34(52)44-27(19-22-6-2-1-3-7-22)32(50)42-24(18-23-10-13-25(47)14-11-23)12-15-30(48)40-20-28(41-21-46)35(53)45-17-5-9-29(45)33(51)43-26/h1-3,6-7,10-15,21,24,26-29,47H,4-5,8-9,16-20H2,(H,40,48)(H,41,46)(H,42,50)(H,43,51)(H,44,52)(H4,37,38,39)/b15-12+/t24-,26+,27-,28+,29+/m1/s1 | PDB
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| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of thrombin |
J Nat Prod 61: 667-70 (1998)
Article DOI: 10.1021/np970544n
BindingDB Entry DOI: 10.7270/Q2GB24XX |
More data for this
Ligand-Target Pair | |
Protein phosphatase 1 regulatory subunit 1A
(Homo sapiens (Human)) | BDBM40790
(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 |r| 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/a | n/a | 29 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM40776
(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 |r| 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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| Article
PubMed
| n/a | n/a | 55 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Cathepsin B
(Homo sapiens (Human)) | BDBM50217331
(TOKARAMIDE A)Show SMILES [#6]-[#6](-[#6])-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7]-[#6](=O)-c1ccc(-[#8])cc1)-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](\[#7])-[#7])-[#6]=O Show InChI InChI=1S/C23H36N6O5/c1-13(2)18(21(33)27-16(12-30)6-5-11-26-23(24)25)29-22(34)19(14(3)4)28-20(32)15-7-9-17(31)10-8-15/h7-10,12-14,16,18-19,31H,5-6,11H2,1-4H3,(H,27,33)(H,28,32)(H,29,34)(H4,24,25,26)/t16-,18-,19-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 60.9 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibitory activity against Cathepsin B was determined |
Bioorg Med Chem Lett 9: 3397-402 (1999)
BindingDB Entry DOI: 10.7270/Q2G44SGN |
More data for this
Ligand-Target Pair | |
Protein phosphatase 1 regulatory subunit 1A
(Homo sapiens (Human)) | BDBM40781
(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 |r| 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 105 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM40776
(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 |r| 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 112 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM40776
(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 |r| 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 185 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Lysosomal alpha-glucosidase
(Homo sapiens (Human)) | BDBM50478556
(CORTICATIC ACID A)Show SMILES OC(\C=C\CCCCCC#CC\C=C/CCCCCCCCCCC\C=C/C#CC(O)=O)C#C Show InChI InChI=1S/C31H44O3/c1-2-30(32)28-26-24-22-20-18-16-14-12-10-8-6-4-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31(33)34/h1,6,8,23,25-26,28,30,32H,3-5,7,9-11,13,15-22,24H2,(H,33,34)/b8-6-,25-23-,28-26+ | PDB
NCI pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 344 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of alpha-glucosidase |
J Nat Prod 65: 922-4 (2002)
Article DOI: 10.1021/np0106642
BindingDB Entry DOI: 10.7270/Q20004T1 |
More data for this
Ligand-Target Pair | |
Sialidase
(Clostridium perfringens) | BDBM50478507
(Nobiloside)Show SMILES [H][C@@]1([#6]-[#6][C@@]2([#6](-[#8])=O)[#6]-3=[#6](-[#6]-[#6][C@]12[#6])[C@@]1([#6])[#6]-[#6]-[#6@H](-[#8][C@]2([H])[#8]-[#6@@H](-[#6@@H](-[#8][C@]4([H])[#8]-[#6@@H](-[#6@H](-[#8])-[#6@H](-[#8][C@]5([H])[#8]-[#6]-[#6@H](-[#8])-[#6@H](-[#8])-[#6@H]5-[#8])-[#6@H]4-[#8])-[#6](-[#8])=O)-[#6@H](-[#8])-[#6@H]2-[#8])-[#6](-[#8])=O)C([#6])([#6])[C@]1([H])[#6]-[#6]-3)[#6@H](-[#6])-[#6]-[#6]\[#6]=[#6](\[#6])-[#6] |r,c:8| Show InChI InChI=1S/C47H72O19/c1-20(2)9-8-10-21(3)22-14-18-47(43(59)60)24-11-12-26-44(4,5)27(15-16-45(26,6)23(24)13-17-46(22,47)7)62-41-31(52)29(50)35(37(66-41)39(57)58)64-42-33(54)34(32(53)36(65-42)38(55)56)63-40-30(51)28(49)25(48)19-61-40/h9,21-22,25-37,40-42,48-54H,8,10-19H2,1-7H3,(H,55,56)(H,57,58)(H,59,60)/t21-,22-,25+,26+,27+,28+,29-,30-,31-,32-,33-,34+,35+,36+,37+,40+,41-,42-,45-,46-,47+/m1/s1 | UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 488 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of Clostridium perfringens neuraminidase |
J Nat Prod 65: 411-3 (2002)
Article DOI: 10.1021/np010480n
BindingDB Entry DOI: 10.7270/Q2280BDH |
More data for this
Ligand-Target Pair | |
Lysosomal alpha-glucosidase
(Homo sapiens (Human)) | BDBM50478555
(Callyspongynic Acid)Show SMILES O[C@@H](\C=C\CCCCCC#CC#CCCCC#CCCCC#CCCCCCC#CC(O)=O)C#C |r| Show InChI InChI=1S/C32H38O3/c1-2-31(33)29-27-25-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-26-28-30-32(34)35/h1,27,29,31,33H,3,5,7-8,10,12,17-26H2,(H,34,35)/b29-27+/t31-/m1/s1 | PDB
NCI pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 531 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of alpha-glucosidase |
J Nat Prod 65: 922-4 (2002)
Article DOI: 10.1021/np0106642
BindingDB Entry DOI: 10.7270/Q20004T1 |
More data for this
Ligand-Target Pair | |
Lysosomal alpha-glucosidase
(Homo sapiens (Human)) | BDBM50478557
(Petrosynol)Show SMILES O[C@@H](\C=C\CCCCCCC#C[C@@H](O)\C=C\[C@H](O)C#CCCCCCC\C=C\[C@H](O)C#C)C#C |r| Show InChI InChI=1S/C30H40O4/c1-3-27(31)21-17-13-9-5-7-11-15-19-23-29(33)25-26-30(34)24-20-16-12-8-6-10-14-18-22-28(32)4-2/h1-2,17-18,21-22,25-34H,5-16H2/b21-17+,22-18+,26-25+/t27-,28-,29-,30-/m1/s1 | PDB
NCI pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8.82E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of alpha-glucosidase |
J Nat Prod 65: 922-4 (2002)
Article DOI: 10.1021/np0106642
BindingDB Entry DOI: 10.7270/Q20004T1 |
More data for this
Ligand-Target Pair | |
Protein phosphatase 1 regulatory subunit 1A
(Homo sapiens (Human)) | BDBM40778
(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 |r| 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
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40784
(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 |r| 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 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40783
(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 |r| 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 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM40783
(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 |r| 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
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM40784
(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 |r| 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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
(Homo sapiens (Human)) | BDBM40779
(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 |r| 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
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40778
(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 |r| 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 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Serine/threonine-protein phosphatase 2A activator
(Homo sapiens (Human)) | BDBM40779
(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 |r| 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 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/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 | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50223419
(CHEMBL88332)Show SMILES [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C1CCCCCC[n+]2cccc(CCCCCC\C=C\CCCCCC[n+]3cccc(CCCCC1)c3)c2 |t:30| Show InChI InChI=1S/C36H58N2/c1-2-5-9-13-17-21-29-37-31-24-28-36(34-37)26-20-16-12-8-4-6-10-14-18-22-30-38-32-23-27-35(33-38)25-19-15-11-7-3-1/h1-2,23-24,27-28,31-34H,3-22,25-26,29-30H2/q+2/b2-1+ | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 1.70E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) |
Bioorg Med Chem Lett 14: 2617-20 (2004)
BindingDB Entry DOI: 10.7270/Q2N87D0W |
More data for this
Ligand-Target Pair | |
72 kDa type IV collagenase
(Homo sapiens (Human)) | BDBM50478551
(CHEMBL462863 | Sodium 1-(12-Hydroxy)Octadecanyl Su...)Show SMILES [Na;v0+].[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6](-[#8])-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]S([#8-])(=O)=O Show InChI InChI=1S/C18H38O5S.Na/c1-2-3-4-12-15-18(19)16-13-10-8-6-5-7-9-11-14-17-23-24(20,21)22;/h18-19H,2-17H2,1H3,(H,20,21,22);/q;+1/p-1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.31E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
the University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of recombinant MMP2 |
J Nat Prod 65: 1936-8 (2002)
Article DOI: 10.1021/np020250o
BindingDB Entry DOI: 10.7270/Q27S7RMJ |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-14
(Homo sapiens (Human)) | BDBM50478536
(Halistanol Sulfate)Show SMILES [Na;v0+].[Na;v0+].[Na;v0+].[H][C@@]1([#6]-[#6][C@@]2([H])[C@]3([H])[#6]-[#6@H](-[#8]S([#8-])(=O)=O)[C@@]4([H])[#6]-[#6@H](-[#8]S([#8-])(=O)=O)-[#6@H](-[#6][C@]4([#6])[C@@]3([H])[#6]-[#6][C@]12[#6])-[#8]S([#8-])(=O)=O)[#6@H](-[#6])-[#6]-[#6]-[#6](-[#6])C([#6])([#6])[#6] |r| Show InChI InChI=1S/C29H52O12S3.3Na/c1-17(8-9-18(2)27(3,4)5)20-10-11-21-19-14-24(39-42(30,31)32)23-15-25(40-43(33,34)35)26(41-44(36,37)38)16-29(23,7)22(19)12-13-28(20,21)6;;;/h17-26H,8-16H2,1-7H3,(H,30,31,32)(H,33,34,35)(H,36,37,38);;;/q;3*+1/p-3/t17-,18?,19+,20-,21+,22+,23-,24+,25+,26+,28-,29-;;;/m1.../s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 2.51E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of truncated recombinant MT1-MMP expressed in Escherichia coli JM109 after 1 hr by fluorescence assay |
J Nat Prod 66: 569-71 (2003)
Article DOI: 10.1021/np020572s
BindingDB Entry DOI: 10.7270/Q2WH2SSF |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50223418
(CHEMBL313899)Show SMILES [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C1CCCCCCc2ccc[n+](CCCCCC\C=C\CCCCCCc3ccc[n+](CCCCCC1)c3)c2 |t:30| Show InChI InChI=1S/C37H60N2/c1-2-6-10-14-18-22-30-38-32-25-29-37(35-38)27-21-17-13-9-5-3-7-11-15-19-23-31-39-33-24-28-36(34-39)26-20-16-12-8-4-1/h1-2,24-25,28-29,32-35H,3-23,26-27,30-31H2/q+2/b2-1+ | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) |
Bioorg Med Chem Lett 14: 2617-20 (2004)
BindingDB Entry DOI: 10.7270/Q2N87D0W |
More data for this
Ligand-Target Pair | |
Matrix metalloproteinase-14
(Homo sapiens (Human)) | BDBM50478535
(CALLYSPONGINOL SULFATE A | CHEBI:65567)Show SMILES [Na;v0+].[#6]-[#6]-[#6]-[#6]-[#6]-[#6]\[#6]=[#6]/[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]C#C[#6@@H](-[#8]S([#8-])(=O)=O)-[#6](-[#8])=O |r| Show InChI InChI=1S/C24H42O6S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24(25)26)30-31(27,28)29;/h7-8,23H,2-6,9-20H2,1H3,(H,25,26)(H,27,28,29);/q;+1/p-1/b8-7-;/t23-;/m1./s1 | PDB
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 3.12E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of truncated recombinant MT1-MMP expressed in Escherichia coli JM109 after 1 hr by fluorescence assay |
J Nat Prod 66: 569-71 (2003)
Article DOI: 10.1021/np020572s
BindingDB Entry DOI: 10.7270/Q2WH2SSF |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50223421
(CHEMBL328885)Show SMILES [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C1CCCCCC[n+]2cccc(CCCCCC\C=C\CCCC[n+]3cccc(CCCCC1)c3)c2 |t:30| Show InChI InChI=1S/C34H54N2/c1-3-7-11-15-19-27-35-29-22-26-34(32-35)24-18-14-10-6-2-4-8-12-16-20-28-36-30-21-25-33(31-36)23-17-13-9-5-1/h3,7,21-22,25-26,29-32H,1-2,4-6,8-20,23-24,27-28H2/q+2/b7-3+ | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 6.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) |
Bioorg Med Chem Lett 14: 2617-20 (2004)
BindingDB Entry DOI: 10.7270/Q2N87D0W |
More data for this
Ligand-Target Pair | |
Histone deacetylase
(Homo sapiens (Human)) | BDBM50223420
(CHEMBL89033)Show SMILES [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C1CCCCCC[n+]2cccc(CCCCCC\C=C\CCC[n+]3cccc(CCCCC1)c3)c2 |t:30| Show InChI InChI=1S/C33H52N2/c1-2-6-10-14-18-26-34-28-21-25-33(31-34)23-17-13-9-5-3-7-11-15-19-27-35-29-20-24-32(30-35)22-16-12-8-4-1/h7,11,20-21,24-25,28-31H,1-6,8-10,12-19,22-23,26-27H2/q+2/b11-7+ | PDB
KEGG
UniProtKB/SwissProt
B.MOAD
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| PubMed
| n/a | n/a | 8.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibitory activity against histone deacetylase (HDAC) |
Bioorg Med Chem Lett 14: 2617-20 (2004)
BindingDB Entry DOI: 10.7270/Q2N87D0W |
More data for this
Ligand-Target Pair | |
Papain
(Carica papaya) | BDBM50478425
(1-Carboxymethylnicotinic Acid | CHEMBL479228)Show InChI InChI=1S/C8H7NO4/c10-7(11)5-9-3-1-2-6(4-9)8(12)13/h1-4H,5H2,(H-,10,11,12,13) | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4.41E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
The University of Tokyo
Curated by ChEMBL
| Assay Description
Inhibition of Carica papaya papain |
J Nat Prod 61: 671-2 (1998)
Article DOI: 10.1021/np970543v
BindingDB Entry DOI: 10.7270/Q2542RCB |
More data for this
Ligand-Target Pair | |
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