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Compile Data Set for Download or QSAR

Found 17 hits from Albert Ludwigs University Freiburg   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Sarcoplasmic/endoplasmic reticulum calcium ATPase 2


(Rattus norvegicus)
BDBM50409816
PNG
(ABAMECTIN)
Show SMILES CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
Show InChI InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
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n/an/a 6.72E+3n/an/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat heart SERCA2a after 1 hr


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
ATPase (Na+, K+)


(RAT)
BDBM50409816
PNG
(ABAMECTIN)
Show SMILES CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
Show InChI InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
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n/an/a 8.23E+3n/an/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat kidney Na+,K+-ATPase alpha1 after 2 hrs


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Rattus norvegicus)
BDBM50409816
PNG
(ABAMECTIN)
Show SMILES CC[C@H](C)[C@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)\[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C\C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
Show InChI InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43+,44-,45+,47+,48+/m0/s1
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n/an/a 1.69E+4n/an/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Inhibition of Wistar rat EDL muscle SERCA1a after 1 hr


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATP-ase


(Oryctolagus cuniculus)
BDBM50097547
PNG
(CHEMBL3125413)
Show SMILES CCCCCCCCCC(O)CC(=O)O[C@H]1C[C@@H](C)[C@@](C)(CCC(=C)C=C)[C@@H]2C[C@@H](O)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@]123
Show InChI InChI=1S/C22H16F3N3O2/c1-27-19-17(20(29)28(21(27)30)13-14-7-3-2-4-8-14)11-15(12-26-19)16-9-5-6-10-18(16)22(23,24)25/h2-12H,13H2,1H3
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n/an/an/a 7.50E+3n/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric ana...


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATP-ase


(Oryctolagus cuniculus)
BDBM50097548
PNG
(CHEMBL3586098)
Show SMILES C[C@@H]1CC[C@@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)C2=CC(=O)C[C@H]3[C@]1(C)C\C=C(/C)C=C
Show InChI InChI=1S/C21H16FN3O2/c1-24-19-18(16(11-12-23-19)15-9-5-6-10-17(15)22)20(26)25(21(24)27)13-14-7-3-2-4-8-14/h2-12H,13H2,1H3
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n/an/an/a 9.65E+4n/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric ana...


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATP-ase


(Oryctolagus cuniculus)
BDBM50097555
PNG
(CHEMBL3586095)
Show SMILES CCCC(=O)O[C@H]1O[C@@H](OC(C)=O)[C@@]23[C@@H](O)[C@H](OC(=O)CCC)[C@@H](C)[C@@](C)(C\C=C(/C)C=C)[C@@H]2C[C@@H](OC)C=C13
Show InChI InChI=1S/C22H19N3O2/c1-24-20-19(13-18(14-23-20)12-16-8-4-2-5-9-16)21(26)25(22(24)27)15-17-10-6-3-7-11-17/h2-11,13-14H,12,15H2,1H3
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n/an/an/a 1.01E+4n/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric ana...


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATP-ase


(Oryctolagus cuniculus)
BDBM50097550
PNG
(CHEMBL3125412)
Show SMILES C[C@@H]1C[C@H](O)[C@@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)C2=C[C@H](C[C@H]3[C@]1(C)CCC(=C)C=C)OC(=O)\C=C\c1ccccc1
Show InChI InChI=1S/C21H16ClN3O2/c1-24-19-18(11-16(12-23-19)15-7-9-17(22)10-8-15)20(26)25(21(24)27)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
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n/an/an/a 3.21E+4n/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric ana...


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATP-ase


(Oryctolagus cuniculus)
BDBM50097551
PNG
(CHEMBL3125420)
Show SMILES C[C@@H]1C[C@H](OC(=O)\C=C\c2ccccc2)[C@@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)C2=C[C@H](O)C[C@H]3[C@]1(C)CCC(=C)C=C
Show InChI InChI=1S/C23H21N3O3/c1-3-29-19-11-9-17(10-12-19)18-13-20-21(24-14-18)25(2)23(28)26(22(20)27)15-16-7-5-4-6-8-16/h4-14H,3,15H2,1-2H3
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n/an/an/a 4.81E+4n/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric ana...


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATP-ase


(Oryctolagus cuniculus)
BDBM50097552
PNG
(CHEMBL3125415)
Show SMILES C[C@@H]1C[C@H](OC(=O)\C=C\c2ccccc2)[C@@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)C2=C[C@H](O)C[C@H]3[C@]1(C)CCC1=CCOOC1
Show InChI InChI=1S/C21H16FN3O2/c1-24-19-18(17(11-12-23-19)15-7-9-16(22)10-8-15)20(26)25(21(24)27)13-14-5-3-2-4-6-14/h2-12H,13H2,1H3
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n/an/an/a 2.23E+4n/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric ana...


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATP-ase


(Oryctolagus cuniculus)
BDBM50097553
PNG
(CHEMBL3586096)
Show SMILES C[C@@H]1C[C@H](OC(C)=O)[C@@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)C2=C[C@@H](C[C@H]3[C@]1(C)C\C=C(/C)C=C)OC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C22H19N3O3/c1-24-20-19(12-17(13-23-20)15-28-18-10-6-3-7-11-18)21(26)25(22(24)27)14-16-8-4-2-5-9-16/h2-13H,14-15H2,1H3
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n/an/an/a 2.01E+4n/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric ana...


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATP-ase


(Oryctolagus cuniculus)
BDBM50097554
PNG
(CASEARBORIN D | Casearborin D)
Show SMILES C[C@@H]1C[C@H](O)[C@@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)C2=C[C@@H](C[C@H]3[C@]1(C)C\C=C(/C)C=C)OC(=O)c1ccc(O)cc1
Show InChI InChI=1S/C21H17N3O2/c1-23-19-18(17(12-13-22-19)16-10-6-3-7-11-16)20(25)24(21(23)26)14-15-8-4-2-5-9-15/h2-13H,14H2,1H3
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n/an/an/a 2.00E+3n/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric ana...


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATP-ase


(Oryctolagus cuniculus)
BDBM50097556
PNG
(ALISOL B | Alisol B | CHEBI:81104)
Show SMILES C[C@H](C[C@H](O)[C@H]1OC1(C)C)C1=C2C[C@H](O)[C@H]3[C@@]4(C)CCC(=O)C(C)(C)[C@@H]4CC[C@]3(C)[C@@]2(C)CC1
Show InChI InChI=1S/C19H21N3O3/c1-4-10-25-15-11-20-17-16(13(15)2)18(23)22(19(24)21(17)3)12-14-8-6-5-7-9-14/h5-9,11H,4,10,12H2,1-3H3
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n/an/an/a 2.70E+4n/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to rabbit hind leg muscle SERCA1a by pyruvate kinase and lactate dehydrogenase coupled assay


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATP-ase


(Oryctolagus cuniculus)
BDBM50097557
PNG
(CHEMBL3586100)
Show SMILES C[C@H]1O[C@@H](O[C@H]2CC[C@@]3(C)[C@@H](CC[C@]4(C)[C@@H]3C=C[C@]35OC[C@@]6(CCC(C)(C)C[C@@H]36)[C@H](O)C[C@@]45C)[C@]2(C)CO)[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1O
Show InChI InChI=1S/C23H21N3O3/c1-16-19(29-15-18-11-7-4-8-12-18)13-24-21-20(16)22(27)26(23(28)25(21)2)14-17-9-5-3-6-10-17/h3-13H,14-15H2,1-2H3
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n/an/an/a 5.00E+4n/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to rabbit hind leg muscle SERCA1a by pyruvate kinase and lactate dehydrogenase coupled assay


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATP-ase


(Oryctolagus cuniculus)
BDBM50097535
PNG
(CHEMBL3125414)
Show SMILES CCCCCCCCCC(O)CC(=O)O[C@H]1C[C@@H](C)[C@@](C)(C[C@@H](O)C(=C)C=C)[C@@H]2C[C@@H](O)C=C3[C@@H](OC(C)=O)O[C@@H](OC(C)=O)[C@@]123
Show InChI InChI=1S/C36H56O10/c1-8-10-11-12-13-14-15-16-26(39)20-32(42)45-31-17-23(4)35(7,21-29(41)22(3)9-2)30-19-27(40)18-28-33(43-24(5)37)46-34(36(28,30)31)44-25(6)38/h9,18,23,26-27,29-31,33-34,39-41H,2-3,8,10-17,19-21H2,1,4-7H3/t23-,26?,27+,29-,30+,31+,33+,34-,35-,36-/m1/s1
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n/an/an/a 3.15E+4n/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric ana...


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATP-ase


(Oryctolagus cuniculus)
BDBM50097525
PNG
(CHEMBL3586099)
Show SMILES CO[C@@H]1C[C@@H]2[C@@]3([C@H](O)O[C@H](O)C3=C1)[C@@H](O)[C@H](O)[C@@H](C)[C@@]2(C)C\C=C(/C)C=C
Show InChI InChI=1S/C21H32O6/c1-6-11(2)7-8-20(4)12(3)16(22)17(23)21-14(18(24)27-19(21)25)9-13(26-5)10-15(20)21/h6-7,9,12-13,15-19,22-25H,1,8,10H2,2-5H3/b11-7+/t12-,13+,15+,16-,17+,18+,19-,20-,21-/m1/s1
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n/an/an/a>1.00E+5n/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric ana...


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATP-ase


(Oryctolagus cuniculus)
BDBM50035612
PNG
(CHEMBL96926 | OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4...)
Show SMILES CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC
Show InChI InChI=1S/C34H50O12/c1-9-12-13-14-15-17-24(37)43-28-26-25(20(5)27(28)44-30(38)19(4)11-3)29-34(41,33(8,40)31(39)45-29)22(42-23(36)16-10-2)18-32(26,7)46-21(6)35/h11,22,26-29,40-41H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
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KEGG

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Article
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n/an/an/a 0.200n/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric ana...


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sarcoplasmic/endoplasmic reticulum calcium ATP-ase


(Oryctolagus cuniculus)
BDBM50097549
PNG
(CHEMBL3586097)
Show SMILES C[C@@H]1CC[C@@]23[C@H](OC(C)=O)O[C@H](OC(C)=O)C2C[C@@H](C[C@H]3[C@]1(C)CCC(=C)C=C)OC(C)=O
Show InChI InChI=1S/C23H21N3O3/c1-25-21-20(22(27)26(23(25)28)14-17-8-4-2-5-9-17)12-19(13-24-21)16-29-15-18-10-6-3-7-11-18/h2-13H,14-16H2,1H3
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Article
PubMed
n/an/an/a 1.03E+5n/an/an/an/an/a



Albert Ludwigs University Freiburg

Curated by ChEMBL


Assay Description
Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric ana...


J Nat Prod 78: 1262-70 (2015)


Article DOI: 10.1021/acs.jnatprod.5b00062
BindingDB Entry DOI: 10.7270/Q2833TR2
More data for this
Ligand-Target Pair