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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with all data for entry = 50032898   
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
Phospholipase A2 (Bee)


(Apis mellifera)
BDBM50250399
PNG
(5-Hydroxy-4-{(R)-6-hydroxy-5-[(E)-4-methyl-6-(2,6,...)
Show SMILES C\C(CCC1=C(C)CCCC1(C)C)=C/CCC1=CC[C@@H](O[C@H]1O)C1=CC(=O)O[C@H]1O
Show InChI InChI=1S/C25H36O5/c1-16(10-12-20-17(2)8-6-14-25(20,3)4)7-5-9-18-11-13-21(29-23(18)27)19-15-22(26)30-24(19)28/h7,11,15,21,23-24,27-28H,5-6,8-10,12-14H2,1-4H3/b16-7+/t21-,23-,24-/m1/s1
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n/an/a 500n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1261-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.056
BindingDB Entry DOI: 10.7270/Q2125SZK
More data for this
Ligand-Target Pair
Phospholipase A2 (Bee)


(Apis mellifera)
BDBM50323927
PNG
(CHEMBL513747 | Halenaquinone | helenaquinone)
Show SMILES C[C@@]12CCC(=O)c3coc(c13)C(=O)c1cc3C(=O)C=CC(=O)c3cc21
Show InChI InChI=1S/C20H12O5/c1-20-5-4-16(23)12-8-25-19(17(12)20)18(24)11-6-9-10(7-13(11)20)15(22)3-2-14(9)21/h2-3,6-8H,4-5H2,1H3/t20-/m0/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1261-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.056
BindingDB Entry DOI: 10.7270/Q2125SZK
More data for this
Ligand-Target Pair
Phospholipase A2 (Bee)


(Apis mellifera)
BDBM50336352
PNG
((S)-tert-butyl 2-((5-hydroxy-12b-methyl-3,6,8,11-t...)
Show SMILES CC(C)(C)OC(=O)NCCNC=C1C2C(=O)C(=O)c3cc4C(=O)C=CC(=O)c4cc3[C@]2(C)CCC1=O
Show InChI InChI=1S/C27H28N2O7/c1-26(2,3)36-25(35)29-10-9-28-13-17-21(32)7-8-27(4)18-12-15-14(19(30)5-6-20(15)31)11-16(18)23(33)24(34)22(17)27/h5-6,11-13,22,28H,7-10H2,1-4H3,(H,29,35)/t22?,27-/m0/s1
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n/an/a 1.28E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1261-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.056
BindingDB Entry DOI: 10.7270/Q2125SZK
More data for this
Ligand-Target Pair
Phospholipase A2 (Bee)


(Apis mellifera)
BDBM50336350
PNG
((S)-5-hydroxy-12b-methyl-4-((phenethylamino)methyl...)
Show SMILES C[C@@]12CCC(=O)C(=CNCCc3ccccc3)C1C(=O)C(=O)c1cc3C(=O)C=CC(=O)c3cc21
Show InChI InChI=1S/C28H23NO5/c1-28-11-9-24(32)20(15-29-12-10-16-5-3-2-4-6-16)25(28)27(34)26(33)19-13-17-18(14-21(19)28)23(31)8-7-22(17)30/h2-8,13-15,25,29H,9-12H2,1H3/t25?,28-/m0/s1
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n/an/a 1.77E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1261-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.056
BindingDB Entry DOI: 10.7270/Q2125SZK
More data for this
Ligand-Target Pair
Phospholipase A2 (Bee)


(Apis mellifera)
BDBM50336351
PNG
((S)-5-hydroxy-12b-methyl-4-((pentylamino)methylene...)
Show SMILES CCCCCNC=C1C2C(=O)C(=O)c3cc4C(=O)C=CC(=O)c4cc3[C@]2(C)CCC1=O
Show InChI InChI=1S/C25H25NO5/c1-3-4-5-10-26-13-17-21(29)8-9-25(2)18-12-15-14(19(27)6-7-20(15)28)11-16(18)23(30)24(31)22(17)25/h6-7,11-13,22,26H,3-5,8-10H2,1-2H3/t22?,25-/m0/s1
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n/an/a 2.39E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1261-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.056
BindingDB Entry DOI: 10.7270/Q2125SZK
More data for this
Ligand-Target Pair
Phospholipase A2 (Bee)


(Apis mellifera)
BDBM50336353
PNG
((S)-4-((3,7-dimethylocta-2,6-dienylamino)methylene...)
Show SMILES CC(C)=CCC\C(C)=C\CNC=C1C2C(=O)C(=O)c3cc4C(=O)C=CC(=O)c4cc3[C@]2(C)CCC1=O
Show InChI InChI=1S/C30H31NO5/c1-17(2)6-5-7-18(3)11-13-31-16-22-26(34)10-12-30(4)23-15-20-19(24(32)8-9-25(20)33)14-21(23)28(35)29(36)27(22)30/h6,8-9,11,14-16,27,31H,5,7,10,12-13H2,1-4H3/b18-11+,22-16?/t27?,30-/m0/s1
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n/an/a 3.44E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1261-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.056
BindingDB Entry DOI: 10.7270/Q2125SZK
More data for this
Ligand-Target Pair
Phospholipase A2 (Bee)


(Apis mellifera)
BDBM50336354
PNG
((S)-methyl 2-((5-hydroxy-12b-methyl-3,6,8,11-tetra...)
Show SMILES COC(=O)CNC=C1C2C(=O)C(=O)c3cc4C(=O)C=CC(=O)c4cc3[C@]2(C)CCC1=O
Show InChI InChI=1S/C23H19NO7/c1-23-6-5-18(27)14(9-24-10-19(28)31-2)20(23)22(30)21(29)13-7-11-12(8-15(13)23)17(26)4-3-16(11)25/h3-4,7-9,20,24H,5-6,10H2,1-2H3/t20?,23-/m0/s1
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n/an/a 7.68E+4n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1261-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.056
BindingDB Entry DOI: 10.7270/Q2125SZK
More data for this
Ligand-Target Pair
Phospholipase A2 (Bee)


(Apis mellifera)
BDBM50336349
PNG
(CHEMBL1668038 | Orhalquinone)
Show SMILES CC1=C2C(=O)Cc3cc4C(=O)C=CC(=O)c4cc3C2(C)CCC1
Show InChI InChI=1S/C20H18O3/c1-11-4-3-7-20(2)15-10-14-13(16(21)5-6-17(14)22)8-12(15)9-18(23)19(11)20/h5-6,8,10H,3-4,7,9H2,1-2H3
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n/an/a 1.57E+6n/an/an/an/an/an/a



University of Auckland

Curated by ChEMBL


Assay Description
Inhibition of bee venom phospholipase A2 after 5 mins by spectrophotometric analysis


Bioorg Med Chem Lett 21: 1261-4 (2011)


Article DOI: 10.1016/j.bmcl.2010.12.056
BindingDB Entry DOI: 10.7270/Q2125SZK
More data for this
Ligand-Target Pair