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Compile Data Set for Download or QSAR

Found 311 hits with Last Name = 'sodeoka' and Initial = 'm'   
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 kinase C alpha type


(Homo sapiens (Human))
BDBM50099066
PNG
(CHEMBL279115 | phorbol 13-acetate 12-myristate)
Show SMILES CCCCCCCCCCCCCC(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@]3(O)CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(C)=O |r,c:33,t:22|
Show InChI InChI=1S/C36H56O8/c1-7-8-9-10-11-12-13-14-15-16-17-18-29(39)43-32-24(3)35(42)27(30-33(5,6)36(30,32)44-25(4)38)20-26(22-37)21-34(41)28(35)19-23(2)31(34)40/h19-20,24,27-28,30,32,37,41-42H,7-18,21-22H2,1-6H3/t24-,27+,28-,30?,32-,34-,35-,36-/m1/s1
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6.40n/an/an/an/an/an/an/an/a



RIKEN Advanced Science Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 3587-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.108
BindingDB Entry DOI: 10.7270/Q2HM58TF
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50345024
PNG
((R)-(4-(dodecyloxy)-1-(hydroxymethyl)-3-oxo-1,3-di...)
Show SMILES CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(=O)C(C(C)(C)C)C(C)(C)C |r|
Show InChI InChI=1S/C32H52O6/c1-8-9-10-11-12-13-14-15-16-17-21-36-25-20-18-19-24-26(25)28(34)38-32(24,22-33)23-37-29(35)27(30(2,3)4)31(5,6)7/h18-20,27,33H,8-17,21-23H2,1-7H3/t32-/m1/s1
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43n/an/an/an/an/an/an/an/a



RIKEN Advanced Science Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 3587-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.108
BindingDB Entry DOI: 10.7270/Q2HM58TF
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50146558
PNG
(2,2-Dimethyl-propionic acid (S)-4-dodecyloxy-1-hyd...)
Show SMILES CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@@]2(CO)COC(=O)C(C)(C)C
Show InChI InChI=1S/C27H42O6/c1-5-6-7-8-9-10-11-12-13-14-18-31-22-17-15-16-21-23(22)24(29)33-27(21,19-28)20-32-25(30)26(2,3)4/h15-17,28H,5-14,18-20H2,1-4H3/t27-/m0/s1
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122n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50146556
PNG
(Acetic acid (R)-4-decyloxy-1-hydroxymethyl-3-oxo-1...)
Show SMILES CCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(C)=O
Show InChI InChI=1S/C22H32O6/c1-3-4-5-6-7-8-9-10-14-26-19-13-11-12-18-20(19)21(25)28-22(18,15-23)16-27-17(2)24/h11-13,23H,3-10,14-16H2,1-2H3/t22-/m1/s1
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122n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50146559
PNG
(But-3-enoic acid (R)-1-acetoxymethyl-1-hydroxymeth...)
Show SMILES CC(=O)OC[C@@]1(CO)OC(=O)c2c1cccc2OC(=O)CC=C
Show InChI InChI=1S/C16H16O7/c1-3-5-13(19)22-12-7-4-6-11-14(12)15(20)23-16(11,8-17)9-21-10(2)18/h3-4,6-7,17H,1,5,8-9H2,2H3/t16-/m1/s1
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122n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50146555
PNG
(Acetic acid (S)-4-decyloxy-1-hydroxymethyl-3-oxo-1...)
Show SMILES CCCCCCCCCCOc1cccc2c1C(=O)O[C@@]2(CO)COC(C)=O
Show InChI InChI=1S/C22H32O6/c1-3-4-5-6-7-8-9-10-14-26-19-13-11-12-18-20(19)21(25)28-22(18,15-23)16-27-17(2)24/h11-13,23H,3-10,14-16H2,1-2H3/t22-/m0/s1
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122n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50146560
PNG
(Acetic acid (S)-4-dodecyloxy-1-hydroxymethyl-3-oxo...)
Show SMILES CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@@]2(CO)COC(C)=O
Show InChI InChI=1S/C24H36O6/c1-3-4-5-6-7-8-9-10-11-12-16-28-21-15-13-14-20-22(21)23(27)30-24(20,17-25)18-29-19(2)26/h13-15,25H,3-12,16-18H2,1-2H3/t24-/m0/s1
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540n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50146561
PNG
(Acetic acid (R)-4-dodecyloxy-1-hydroxymethyl-3-oxo...)
Show SMILES CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(C)=O
Show InChI InChI=1S/C24H36O6/c1-3-4-5-6-7-8-9-10-11-12-16-28-21-15-13-14-20-22(21)23(27)30-24(20,17-25)18-29-19(2)26/h13-15,25H,3-12,16-18H2,1-2H3/t24-/m1/s1
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540n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50146557
PNG
(Acetic acid (R)-4-benzyloxy-1-hydroxymethyl-3-oxo-...)
Show SMILES CC(=O)OC[C@@]1(CO)OC(=O)c2c1cccc2OCc1ccccc1
Show InChI InChI=1S/C19H18O6/c1-13(21)24-12-19(11-20)15-8-5-9-16(17(15)18(22)25-19)23-10-14-6-3-2-4-7-14/h2-9,20H,10-12H2,1H3/t19-/m1/s1
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540n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50146554
PNG
(CHEMBL102042 | Octanoic acid (S)-2-acetoxy-3-hydro...)
Show SMILES CCCCCCCC(=O)OC[C@H](CO)OC(C)=O
Show InChI InChI=1S/C13H24O5/c1-3-4-5-6-7-8-13(16)17-10-12(9-14)18-11(2)15/h12,14H,3-10H2,1-2H3/t12-/m0/s1
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540n/an/an/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Binding affinity for protein kinase C alpha


Bioorg Med Chem Lett 14: 2963-7 (2004)


Article DOI: 10.1016/j.bmcl.2004.02.097
BindingDB Entry DOI: 10.7270/Q2GB23GP
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50345027
PNG
(((R)-4-(3-((2R,3R,5S,6S)-4-(dodecyloxy)-2,3,5,6-te...)
Show SMILES CCCCCCCCCCCCO[C@H]1[C@@H](OC)[C@H](OC)[C@@H](OCC#Cc2cccc3c2C(=O)O[C@]3(CO)COC(=O)C(C(C)(C)C)C(C)(C)C)[C@H](OC)[C@H]1OC |r|
Show InChI InChI=1S/C45H72O11/c1-12-13-14-15-16-17-18-19-20-21-27-53-38-34(49-8)36(51-10)39(37(52-11)35(38)50-9)54-28-23-25-31-24-22-26-32-33(31)41(47)56-45(32,29-46)30-55-42(48)40(43(2,3)4)44(5,6)7/h22,24,26,34-40,46H,12-21,27-30H2,1-11H3/t34-,35+,36-,37+,38-,39+,45-/m1/s1
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600n/an/an/an/an/an/an/an/a



RIKEN Advanced Science Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 3587-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.108
BindingDB Entry DOI: 10.7270/Q2HM58TF
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50345026
PNG
((1R,2R,4S,5S)-3-(3-((R)-1-((2-tert-butyl-3,3-dimet...)
Show SMILES CCCCCCCCCCCCO[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OCC#Cc2cccc3c2C(=O)O[C@]3(CO)COC(=O)C(C(C)(C)C)C(C)(C)C)[C@@H](OC(C)=O)[C@@H]1OC(C)=O |r|
Show InChI InChI=1S/C49H72O15/c1-12-13-14-15-16-17-18-19-20-21-27-57-38-40(60-31(2)51)42(62-33(4)53)39(43(63-34(5)54)41(38)61-32(3)52)58-28-23-25-35-24-22-26-36-37(35)45(55)64-49(36,29-50)30-59-46(56)44(47(6,7)8)48(9,10)11/h22,24,26,38-44,50H,12-21,27-30H2,1-11H3/t38-,39+,40+,41-,42+,43-,49-/m1/s1
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2.34E+3n/an/an/an/an/an/an/an/a



RIKEN Advanced Science Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 3587-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.108
BindingDB Entry DOI: 10.7270/Q2HM58TF
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50345025
PNG
((R)-(4-(dodecyloxy)-1-(hydroxymethyl)-3-oxo-1,3-di...)
Show SMILES CCCCCCCCCCCCOc1cccc2c1C(=O)O[C@]2(CO)COC(=O)CCCCCCCCCCC |r|
Show InChI InChI=1S/C34H56O6/c1-3-5-7-9-11-13-15-17-19-21-26-38-30-24-22-23-29-32(30)33(37)40-34(29,27-35)28-39-31(36)25-20-18-16-14-12-10-8-6-4-2/h22-24,35H,3-21,25-28H2,1-2H3/t34-/m1/s1
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>3.00E+3n/an/an/an/an/an/an/an/a



RIKEN Advanced Science Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 3587-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.108
BindingDB Entry DOI: 10.7270/Q2HM58TF
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50345030
PNG
(((R)-4-(3-((2R,3S,5R,6S)-4-(dodecyloxy)-2,3,5,6-te...)
Show SMILES CCCCCCCCCCCCO[C@@H]1[C@H](OCc2ccc(cc2)C(C)C)[C@@H](OCc2ccc(cc2)C(C)C)[C@H](OCC#Cc2cccc3c2C(=O)O[C@]3(CO)COC(=O)C(C(C)(C)C)C(C)(C)C)[C@@H](OCc2ccc(cc2)C(C)C)[C@@H]1OCc1ccc(cc1)C(C)C |r|
Show InChI InChI=1S/C81H112O11/c1-16-17-18-19-20-21-22-23-24-25-47-85-70-72(87-49-59-31-39-63(40-32-59)55(2)3)74(89-51-61-35-43-65(44-36-61)57(6)7)71(75(90-52-62-37-45-66(46-38-62)58(8)9)73(70)88-50-60-33-41-64(42-34-60)56(4)5)86-48-27-29-67-28-26-30-68-69(67)77(83)92-81(68,53-82)54-91-78(84)76(79(10,11)12)80(13,14)15/h26,28,30-46,55-58,70-76,82H,16-25,47-54H2,1-15H3/t70-,71+,72+,73-,74+,75-,81-/m1/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



RIKEN Advanced Science Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 3587-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.108
BindingDB Entry DOI: 10.7270/Q2HM58TF
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50345028
PNG
(((R)-4-(3-((1S,2S,3R,4R,5S,6R)-4-(dodecyloxy)-2,3,...)
Show SMILES [#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-[#8]-[#6@@H]-1-[#6@H](-[#8]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6@@H](-[#8]-[#6]\[#6]=[#6]\[#6](-[#6])-[#6])-[#6@H](-[#8]-[#6]C#Cc2cccc3c2-[#6](=O)-[#8][C@]3([#6]-[#8])[#6]-[#8]-[#6](=O)-[#6](C([#6])([#6])[#6])C([#6])([#6])[#6])-[#6@@H](-[#8]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6@@H]-1-[#8]-[#6]\[#6]=[#6](\[#6])-[#6] |r|
Show InChI InChI=1S/C62H98O11/c1-16-17-18-19-20-21-22-23-24-25-36-66-53-54(69-39-33-45(4)5)51(67-37-27-29-44(2)3)52(55(70-40-34-46(6)7)56(53)71-41-35-47(8)9)68-38-28-31-48-30-26-32-49-50(48)58(64)73-62(49,42-63)43-72-59(65)57(60(10,11)12)61(13,14)15/h26-27,29-30,32-35,44,51-57,63H,16-25,36-43H2,1-15H3/b29-27+/t51-,52-,53+,54+,55+,56+,62+/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



RIKEN Advanced Science Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 3587-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.108
BindingDB Entry DOI: 10.7270/Q2HM58TF
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50345031
PNG
(((R)-4-(3-((2R,3S,5R,6S)-4-(dodecyloxy)-2,3,5,6-te...)
Show SMILES CCCCCCCCCCCCO[C@@H]1[C@H](OCc2ccc(F)cc2)[C@@H](OCc2ccc(F)cc2)[C@H](OCC#Cc2cccc3c2C(=O)O[C@]3(CO)COC(=O)C(C(C)(C)C)C(C)(C)C)[C@@H](OCc2ccc(F)cc2)[C@@H]1OCc1ccc(F)cc1 |r|
Show InChI InChI=1S/C69H84F4O11/c1-8-9-10-11-12-13-14-15-16-17-39-77-58-60(79-41-47-23-31-52(70)32-24-47)62(81-43-49-27-35-54(72)36-28-49)59(63(82-44-50-29-37-55(73)38-30-50)61(58)80-42-48-25-33-53(71)34-26-48)78-40-19-21-51-20-18-22-56-57(51)65(75)84-69(56,45-74)46-83-66(76)64(67(2,3)4)68(5,6)7/h18,20,22-38,58-64,74H,8-17,39-46H2,1-7H3/t58-,59+,60+,61-,62+,63-,69-/m1/s1
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RIKEN Advanced Science Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 3587-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.108
BindingDB Entry DOI: 10.7270/Q2HM58TF
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50345029
PNG
(((R)-1-(hydroxymethyl)-3-oxo-4-(3-((2R,3S,5R,6S)-2...)
Show SMILES CCCCCCCCCCCCO[C@@H]1[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCC#Cc2cccc3c2C(=O)O[C@]3(CO)COC(=O)C(C(C)(C)C)C(C)(C)C)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1 |r|
Show InChI InChI=1S/C69H88O11/c1-8-9-10-11-12-13-14-15-16-29-43-73-58-60(75-45-51-32-21-17-22-33-51)62(77-47-53-36-25-19-26-37-53)59(63(78-48-54-38-27-20-28-39-54)61(58)76-46-52-34-23-18-24-35-52)74-44-31-41-55-40-30-42-56-57(55)65(71)80-69(56,49-70)50-79-66(72)64(67(2,3)4)68(5,6)7/h17-28,30,32-40,42,58-64,70H,8-16,29,43-50H2,1-7H3/t58-,59+,60+,61-,62+,63-,69-/m1/s1
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>2.00E+4n/an/an/an/an/an/an/an/a



RIKEN Advanced Science Institute

Curated by ChEMBL


Assay Description
Displacement of [3H]PDBu from human recombinant PKCalpha after 20 mins by liquid scintillation counting


Bioorg Med Chem Lett 21: 3587-90 (2011)


Article DOI: 10.1016/j.bmcl.2011.04.108
BindingDB Entry DOI: 10.7270/Q2HM58TF
More data for this
Ligand-Target Pair
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 1.56n/an/an/an/an/an/a



Miyagi Cancer Center Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Influenza A virus A/PR/8/34(H1N1) neuraminidase by fluorometric method using 4MU-NeuAc substrate


Antimicrob Agents Chemother 52: 3484-91 (2008)


Article DOI: 10.1128/AAC.00344-08
BindingDB Entry DOI: 10.7270/Q2BR8T42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase


(Influenza A virus (strain A/Aichi/2/1968 H3N2))
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Miyagi Cancer Center Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human influenza A virus A/Aichi/2/1968(H3N2) neuraminidase by fluorometric method using 4MU-NeuAc substrate


Antimicrob Agents Chemother 52: 3484-91 (2008)


Article DOI: 10.1128/AAC.00344-08
BindingDB Entry DOI: 10.7270/Q2BR8T42
More data for this
Ligand-Target Pair
Neuraminidase


(Influenza A virus (strain A/Aichi/2/1968 H3N2))
BDBM50330326
PNG
((4S,5R,6R)-5-Acetylamino-4-guanidino-6-((1R,3R)-1,...)
Show SMILES [#6]-[#6](=O)-[#7]-[#6@@H]-1-[#6@H](-[#6]=[#6](-[#8]-[#6@H]-1-[#6@H](-[#8])-[#6@H](-[#8])-[#6]-[#8])-[#6](-[#8])=O)\[#7]=[#6](\[#7])-[#7] |r,c:6|
Show InChI InChI=1S/C12H20N4O7/c1-4(18)15-8-5(16-12(13)14)2-7(11(21)22)23-10(8)9(20)6(19)3-17/h2,5-6,8-10,17,19-20H,3H2,1H3,(H,15,18)(H,21,22)(H4,13,14,16)/t5-,6+,8+,9+,10+/m0/s1
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n/an/a 2.66n/an/an/an/an/an/a



Miyagi Cancer Center Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human influenza A virus A/Aichi/2/1968(H3N2) neuraminidase by fluorometric method using 4MU-NeuAc substrate


Antimicrob Agents Chemother 52: 3484-91 (2008)


Article DOI: 10.1128/AAC.00344-08
BindingDB Entry DOI: 10.7270/Q2BR8T42
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Neuraminidase A


(Influenza A virus (A/Puerto Rico/8/34/Mount Sinai(...)
BDBM4994
PNG
((3R,4R,5S)-5-amino-4-acetamido-3-(pentan-3-yloxy)c...)
Show SMILES CCC(CC)O[C@@H]1C=C(C[C@H](N)[C@H]1NC(C)=O)C(O)=O |r,c:7|
Show InChI InChI=1S/C14H24N2O4/c1-4-10(5-2)20-12-7-9(14(18)19)6-11(15)13(12)16-8(3)17/h7,10-13H,4-6,15H2,1-3H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
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n/an/a 7.10n/an/an/an/an/an/a



Miyagi Cancer Center Research Institute

Curated by ChEMBL


Assay Description
Inhibition of human Influenza A virus A/PR/8/34(H1N1) neuraminidase by fluorometric method using 4MU-NeuAc substrate


Antimicrob Agents Chemother 52: 3484-91 (2008)


Article DOI: 10.1128/AAC.00344-08
BindingDB Entry DOI: 10.7270/Q2BR8T42
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104684
PNG
((4-Hexadecanoyl-3-hydroxy-5-oxo-2,5-dihydro-furan-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(CC(=O)Oc2cccc(c2)C(=O)c2ccccc2)c1O
Show InChI InChI=1S/C35H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-29(36)32-34(39)30(42-35(32)40)25-31(37)41-28-22-18-21-27(24-28)33(38)26-19-15-14-16-20-26/h14-16,18-22,24,39-40H,2-13,17,23,25H2,1H3
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n/an/a 380n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104691
PNG
(CHEMBL423508 | Diazo-[2-(4-hexadecanoyl-3-hydroxy-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(CC(=O)O[C-]([N+]#N)C(=O)OCC)c1O
Show InChI InChI=1S/C26H40N2O8/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-19(29)22-23(31)20(35-25(22)32)18-21(30)36-24(28-27)26(33)34-4-2/h31-32H,3-18H2,1-2H3
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n/an/a 400n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104690
PNG
((4-Hexadecanoyl-3-hydroxy-5-oxo-2,5-dihydro-furan-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(CC(=O)Oc2ccc(cc2)C(=O)c2ccccc2)c1O
Show InChI InChI=1S/C35H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20-29(36)32-34(39)30(42-35(32)40)25-31(37)41-28-23-21-27(22-24-28)33(38)26-18-15-14-16-19-26/h14-16,18-19,21-24,39-40H,2-13,17,20,25H2,1H3
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n/an/a 520n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104674
PNG
((4-Hexadecanoyl-3-hydroxy-5-oxo-2,5-dihydro-furan-...)
Show InChI InChI=1S/C30H39F3N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-23(36)26-27(38)24(41-28(26)39)20-25(37)40-22-18-16-21(17-19-22)29(34-35-29)30(31,32)33/h16-19,24,39H,2-15,20H2,1H3/t24-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Homo sapiens (Human))
BDBM50388826
PNG
(CHEMBL2062715)
Show SMILES Oc1c(Cl)c(N=CCN2CCCCC2)c(O)c2ncccc12 |w:5.4|
Show InChI InChI=1S/C16H18ClN3O2/c17-12-14(19-7-10-20-8-2-1-3-9-20)16(22)13-11(15(12)21)5-4-6-18-13/h4-7,21-22H,1-3,8-10H2
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n/an/a 740n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CDC25B in presence of 2 mM DTT


ACS Med Chem Lett 3: 294-298 (2012)


Article DOI: 10.1021/ml2002778
BindingDB Entry DOI: 10.7270/Q2ZW1N0H
More data for this
Ligand-Target Pair
phosphatase Cdc25


(Homo sapiens (Human))
BDBM50388826
PNG
(CHEMBL2062715)
Show SMILES Oc1c(Cl)c(N=CCN2CCCCC2)c(O)c2ncccc12 |w:5.4|
Show InChI InChI=1S/C16H18ClN3O2/c17-12-14(19-7-10-20-8-2-1-3-9-20)16(22)13-11(15(12)21)5-4-6-18-13/h4-7,21-22H,1-3,8-10H2
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n/an/a 790n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CDC25A in presence of 2 mM DTT


ACS Med Chem Lett 3: 294-298 (2012)


Article DOI: 10.1021/ml2002778
BindingDB Entry DOI: 10.7270/Q2ZW1N0H
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104693
PNG
(4-Hydroxy-5-hydroxymethyl-3-octadec-9-enoyl-5H-fur...)
Show SMILES CCCCCCCC\C=C\CCCCCCCC(=O)c1c(O)oc(CO)c1O
Show InChI InChI=1S/C23H38O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(25)21-22(26)20(18-24)28-23(21)27/h9-10,24,26-27H,2-8,11-18H2,1H3/b10-9+
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n/an/a 900n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104677
PNG
(3-Hexadecanoyl-4-hydroxy-5-methylene-5H-furan-2-on...)
Show SMILES CCCCCCCCCCCCCCCC(=O)C1C(=O)OC(=C)C1=O
Show InChI InChI=1S/C21H34O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h19H,2-16H2,1H3
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n/an/a 1.10E+3n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104676
PNG
((4-Hexadecanoyl-3-hydroxy-5-oxo-2,5-dihydro-furan-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(CC(=O)OCCCCCCCCC)c1O
Show InChI InChI=1S/C31H54O6/c1-3-5-7-9-11-12-13-14-15-16-17-19-21-23-26(32)29-30(34)27(37-31(29)35)25-28(33)36-24-22-20-18-10-8-6-4-2/h34-35H,3-25H2,1-2H3
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n/an/a 1.20E+3n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104681
PNG
(CHEMBL109357 | Methanesulfonic acid 4-hexadecanoyl...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(COS(C)(=O)=O)c1O
Show InChI InChI=1S/C22H38O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(23)20-21(24)19(29-22(20)25)17-28-30(2,26)27/h24-25H,3-17H2,1-2H3
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n/an/a 1.40E+3n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (Human))
BDBM50388822
PNG
(CHEMBL2062592)
Show SMILES CCCCCCCCCCCCCCCC(NCc1cccc(Cl)c1)=C1C(=O)OC(CO)C1=O |w:15.15|
Show InChI InChI=1S/C28H42ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(26-27(32)25(21-31)34-28(26)33)30-20-22-16-15-17-23(29)19-22/h15-17,19,25,30-31H,2-14,18,20-21H2,1H3
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n/an/a 1.43E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of VHR


ACS Med Chem Lett 3: 294-298 (2012)


Article DOI: 10.1021/ml2002778
BindingDB Entry DOI: 10.7270/Q2ZW1N0H
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (Human))
BDBM50012280
PNG
(CHEMBL3260030)
Show SMILES CCCCCCCCCCCCCCC\C(NCc1cccc(C)c1)=C1\C(=O)OC(CO)C1=O
Show InChI InChI=1S/C29H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(27-28(32)26(22-31)34-29(27)33)30-21-24-18-16-17-23(2)20-24/h16-18,20,26,30-31H,3-15,19,21-22H2,1-2H3/b27-25-
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n/an/a 1.60E+3n/an/an/an/an/an/a



Japan Science and Technology Agency

Curated by ChEMBL


Assay Description
Inhibition of Vaccinia H1-related phosphatase (unknown origin) by fluorescence emission assay


Bioorg Med Chem 22: 2771-82 (2014)


Article DOI: 10.1016/j.bmc.2014.03.012
BindingDB Entry DOI: 10.7270/Q24T6KXJ
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104696
PNG
(4-Hydroxy-5-hydroxymethyl-2-oxo-2,5-dihydro-furan-...)
Show SMILES CCCCC\C=C\C\C=C\C\C=C\CCCCCOC(=O)c1c(O)oc(CO)c1O
Show InChI InChI=1S/C24H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23(27)21-22(26)20(19-25)30-24(21)28/h6-7,9-10,12-13,25-26,28H,2-5,8,11,14-19H2,1H3/b7-6+,10-9+,13-12+
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n/an/a 1.60E+3n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (Human))
BDBM50388821
PNG
(CHEMBL2062591)
Show SMILES CCCCCCCCCCCCCCCC(NCc1cccc(C)c1)=C1C(=O)OC(CO)C1=O |w:15.15|
Show InChI InChI=1S/C29H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25(27-28(32)26(22-31)34-29(27)33)30-21-24-18-16-17-23(2)20-24/h16-18,20,26,30-31H,3-15,19,21-22H2,1-2H3
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TBA

Curated by ChEMBL


Assay Description
Inhibition of VHR


ACS Med Chem Lett 3: 294-298 (2012)


Article DOI: 10.1021/ml2002778
BindingDB Entry DOI: 10.7270/Q2ZW1N0H
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104688
PNG
(4-Hydroxy-5-hydroxymethyl-2-oxo-2,5-dihydro-furan-...)
Show SMILES CCCCC\C=C\C\C=C\CCCCCCCCOC(=O)c1c(O)oc(CO)c1O
Show InChI InChI=1S/C24H38O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23(27)21-22(26)20(19-25)30-24(21)28/h6-7,9-10,25-26,28H,2-5,8,11-19H2,1H3/b7-6+,10-9+
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Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104697
PNG
((4-Hexadecanoyl-3-hydroxy-5-oxo-2,5-dihydro-furan-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(CC(=O)OC)c1O
Show InChI InChI=1S/C23H38O6/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(24)21-22(26)19(29-23(21)27)17-20(25)28-2/h26-27H,3-17H2,1-2H3
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Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104694
PNG
((R)-4-hydroxy-5-(hydroxymethyl)-3-palmitoylfuran-2...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(CO)c1O
Show InChI InChI=1S/C21H36O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(23)19-20(24)18(16-22)26-21(19)25/h22,24-25H,2-16H2,1H3
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Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50315537
PNG
(CHEMBL1089316 | chaetocin)
Show SMILES CN1C(=O)[C@@]23C[C@]4([C@H](Nc5ccccc45)N2C(=O)[C@]1(CO)SS3)[C@]12C[C@]34SS[C@](CO)(N(C)C3=O)C(=O)N4[C@H]1Nc1ccccc21 |r,THB:36:35:31.33:26.27,7:15:1.2:22.21,38:37:31.33:26.27,17:16:1.2:22.21|
Show InChI InChI=1S/C30H28N6O6S4/c1-33-21(39)27-11-25(15-7-3-5-9-17(15)31-19(25)35(27)23(41)29(33,13-37)45-43-27)26-12-28-22(40)34(2)30(14-38,46-44-28)24(42)36(28)20(26)32-18-10-6-4-8-16(18)26/h3-10,19-20,31-32,37-38H,11-14H2,1-2H3/t19-,20-,25+,26+,27+,28+,29+,30+/m1/s1
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n/an/a 2.40E+3n/an/an/an/an/an/a



RIKEN Advanced Science Institute

Curated by ChEMBL


Assay Description
Inhibition of protein lysine methyltransferase G9a (unknown origin) by ELISA assay


Bioorg Med Chem Lett 23: 733-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.087
BindingDB Entry DOI: 10.7270/Q22V2HFN
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (Human))
BDBM50388809
PNG
(CHEMBL2062597)
Show SMILES CCCCCCCCCCCCCCCC(NCc1ccc(C)cc1)=C1C(=O)OC(CO)C1=O |w:15.15|
Show InChI InChI=1S/C29H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(27-28(32)26(22-31)34-29(27)33)30-21-24-19-17-23(2)18-20-24/h17-20,26,30-31H,3-16,21-22H2,1-2H3
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n/an/a 2.68E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of VHR


ACS Med Chem Lett 3: 294-298 (2012)


Article DOI: 10.1021/ml2002778
BindingDB Entry DOI: 10.7270/Q2ZW1N0H
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104700
PNG
(3-Hexadecanoyl-4-hydroxy-5H-furan-2-one | CHEMBL32...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)coc1O
Show InChI InChI=1S/C20H34O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(21)19-18(22)16-24-20(19)23/h16,22-23H,2-15H2,1H3
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n/an/a 3.00E+3n/an/an/an/an/an/a



Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104692
PNG
(4-Hydroxy-5-nonyloxycarbonylmethyl-2-oxo-2,5-dihyd...)
Show SMILES CCCCCCCCCCOC(=O)c1c(O)oc(CC(=O)OCCCCCCCCC)c1O
Show InChI InChI=1S/C26H44O7/c1-3-5-7-9-11-13-15-17-19-32-25(29)23-24(28)21(33-26(23)30)20-22(27)31-18-16-14-12-10-8-6-4-2/h28,30H,3-20H2,1-2H3
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Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Homo sapiens (Human))
BDBM50388824
PNG
(CHEMBL2062594)
Show SMILES CCCCCCCCCCCCCCCC(NCc1cccc(O)c1)=C1C(=O)OC(CO)C1=O |w:15.15|
Show InChI InChI=1S/C28H43NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24(26-27(32)25(21-30)34-28(26)33)29-20-22-16-15-17-23(31)19-22/h15-17,19,25,29-31H,2-14,18,20-21H2,1H3
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n/an/a 3.15E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of CDC25B


ACS Med Chem Lett 3: 294-298 (2012)


Article DOI: 10.1021/ml2002778
BindingDB Entry DOI: 10.7270/Q2ZW1N0H
More data for this
Ligand-Target Pair
Protein G9a (G9a)


(Homo sapiens (Human))
BDBM50425308
PNG
(CHEMBL2311579)
Show SMILES CN1C(=O)[C@@]23C[C@H]4[C@H](Nc5ccccc45)N2C(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)SS3 |r,THB:7:15:1.2:28.29,17:16:1.2:28.29|
Show InChI InChI=1S/C21H29N3O3S2Si/c1-19(2,3)30(5,6)27-12-21-18(26)24-16-14(13-9-7-8-10-15(13)22-16)11-20(24,28-29-21)17(25)23(21)4/h7-10,14,16,22H,11-12H2,1-6H3/t14-,16-,20+,21-/m1/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



RIKEN Advanced Science Institute

Curated by ChEMBL


Assay Description
Inhibition of protein lysine methyltransferase G9a (unknown origin) by modified ELISA assay


Bioorg Med Chem Lett 23: 733-6 (2013)


Article DOI: 10.1016/j.bmcl.2012.11.087
BindingDB Entry DOI: 10.7270/Q22V2HFN
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104703
PNG
(4-Hydroxy-5-hydroxymethyl-2-oxo-2,5-dihydro-furan-...)
Show SMILES CC\C=C\C\C=C\C\C=C\CCCCCCCCOC(=O)c1c(O)oc(CO)c1O
Show InChI InChI=1S/C24H36O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-29-23(27)21-22(26)20(19-25)30-24(21)28/h3-4,6-7,9-10,25-26,28H,2,5,8,11-19H2,1H3/b4-3+,7-6+,10-9+
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Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Homo sapiens (Human))
BDBM50388809
PNG
(CHEMBL2062597)
Show SMILES CCCCCCCCCCCCCCCC(NCc1ccc(C)cc1)=C1C(=O)OC(CO)C1=O |w:15.15|
Show InChI InChI=1S/C29H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(27-28(32)26(22-31)34-29(27)33)30-21-24-19-17-23(2)18-20-24/h17-20,26,30-31H,3-16,21-22H2,1-2H3
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TBA

Curated by ChEMBL


Assay Description
Inhibition of CDC25B


ACS Med Chem Lett 3: 294-298 (2012)


Article DOI: 10.1021/ml2002778
BindingDB Entry DOI: 10.7270/Q2ZW1N0H
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104673
PNG
(4-Hydroxy-5-hydroxymethyl-2-oxo-2,5-dihydro-furan-...)
Show SMILES CCCCCCCCCCCCCCSC(=O)c1c(O)oc(CO)c1O
Show InChI InChI=1S/C20H34O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-26-20(24)17-18(22)16(15-21)25-19(17)23/h21-23H,2-15H2,1H3
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Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (Human))
BDBM50388810
PNG
(CHEMBL2062598)
Show SMILES CCCCCCCCCCCCCCCC(NCc1ccc(Cl)cc1)=C1C(=O)OC(CO)C1=O |w:15.15|
Show InChI InChI=1S/C28H42ClNO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-24(26-27(32)25(21-31)34-28(26)33)30-20-22-16-18-23(29)19-17-22/h16-19,25,30-31H,2-15,20-21H2,1H3
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TBA

Curated by ChEMBL


Assay Description
Inhibition of VHR


ACS Med Chem Lett 3: 294-298 (2012)


Article DOI: 10.1021/ml2002778
BindingDB Entry DOI: 10.7270/Q2ZW1N0H
More data for this
Ligand-Target Pair
Dual specificity phosphatase Cdc25B


(Mus musculus)
BDBM50104683
PNG
(3-Hexadecanoyl-4-hydroxy-5-methyl-5H-furan-2-one |...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(C)c1O
Show InChI InChI=1S/C21H36O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)19-20(23)17(2)25-21(19)24/h23-24H,3-16H2,1-2H3
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Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against cell division cycle 25B


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
Dual specificity protein phosphatase (VHR)


(Homo sapiens (Human))
BDBM50104684
PNG
((4-Hexadecanoyl-3-hydroxy-5-oxo-2,5-dihydro-furan-...)
Show SMILES CCCCCCCCCCCCCCCC(=O)c1c(O)oc(CC(=O)Oc2cccc(c2)C(=O)c2ccccc2)c1O
Show InChI InChI=1S/C35H44O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23-29(36)32-34(39)30(42-35(32)40)25-31(37)41-28-22-18-21-27(24-28)33(38)26-19-15-14-16-20-26/h14-16,18-22,24,39-40H,2-13,17,23,25H2,1H3
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Tohoku University

Curated by ChEMBL


Assay Description
Inhibitory activity against vaccinia VH1-related phosphatase(VHR)


J Med Chem 44: 3216-22 (2001)


BindingDB Entry DOI: 10.7270/Q2WD3ZVR
More data for this
Ligand-Target Pair
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