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PubMed code 23574308

Compile data set for download or QSAR
Found 14 hits of Enzyme Inhibition Constant Data   
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
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM50431167
PNG
(CHEMBL2332553)
Show SMILES CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3O[C@H]4N=C(CCOCC)O[C@@]4(C)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC |r,t:20,25|
Show InChI InChI=1S/C39H59NO12/c1-10-14-15-16-17-19-29(43)48-33-31-30(24(6)32(33)49-35(44)23(5)12-3)34-39(45,38(9)36(50-34)40-27(52-38)20-21-46-13-4)26(47-28(42)18-11-2)22-37(31,8)51-25(7)41/h12,26,31-34,36,45H,10-11,13-22H2,1-9H3/b23-12-/t26-,31+,32-,33-,34-,36+,37-,38+,39+/m0/s1
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n/an/an/a 79n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis

J Med Chem 56: 3609-19 (2013)


Article DOI: 10.1021/jm4001083
BindingDB Entry DOI: 10.7270/Q20V8F4F
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(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 |r,t:20|
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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n/an/an/a 0.200n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis

J Med Chem 56: 3609-19 (2013)


Article DOI: 10.1021/jm4001083
BindingDB Entry DOI: 10.7270/Q20V8F4F
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM50431166
PNG
(CHEMBL2332554)
Show SMILES CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3OC(=O)[C@@]4(C)O[C@]34[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC |r,t:20|
Show InChI InChI=1S/C34H48O11/c1-9-12-13-14-15-17-24(37)41-28-26-25(20(5)27(28)42-30(38)19(4)11-3)29-34(33(8,45-34)31(39)43-29)22(40-23(36)16-10-2)18-32(26,7)44-21(6)35/h11,22,26-29H,9-10,12-18H2,1-8H3/b19-11-/t22-,26+,27-,28-,29-,32-,33+,34+/m0/s1
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n/an/an/a 13n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis

J Med Chem 56: 3609-19 (2013)


Article DOI: 10.1021/jm4001083
BindingDB Entry DOI: 10.7270/Q20V8F4F
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM50326738
PNG
((3S,3aR,4S,6S,6aR,7S,8S,9bS)-4-(butyryloxy)-3,3a-d...)
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(=O)CCCCCCC)[C@@H]12)OC(=O)CCC |r,t:20|
Show InChI InChI=1S/C40H62O12/c1-9-13-15-17-19-22-29(42)49-34-32-31(26(6)33(34)50-36(44)25(5)12-4)35-40(47,39(8,46)37(45)51-35)27(48-28(41)21-11-3)24-38(32,7)52-30(43)23-20-18-16-14-10-2/h12,27,32-35,46-47H,9-11,13-24H2,1-8H3/b25-12-/t27-,32+,33-,34-,35-,38-,39+,40+/m0/s1
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n/an/an/a 2.5n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis

J Med Chem 56: 3609-19 (2013)


Article DOI: 10.1021/jm4001083
BindingDB Entry DOI: 10.7270/Q20V8F4F
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM50431171
PNG
(CHEMBL2332104)
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(OC(C)=O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC |r,t:20|
Show InChI InChI=1S/C36H52O13/c1-10-13-14-15-16-18-26(40)45-30-28-27(21(5)29(30)46-32(41)20(4)12-3)31-36(49-23(7)38,35(9,43)33(42)47-31)24(44-25(39)17-11-2)19-34(28,8)48-22(6)37/h12,24,28-31,43H,10-11,13-19H2,1-9H3/b20-12-/t24-,28+,29-,30-,31-,34-,35+,36+/m0/s1
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n/an/an/a 2.60n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis

J Med Chem 56: 3609-19 (2013)


Article DOI: 10.1021/jm4001083
BindingDB Entry DOI: 10.7270/Q20V8F4F
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM50431174
PNG
(CHEMBL2332101)
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(OC(=O)CCCCC)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC |r,t:20|
Show InChI InChI=1S/C40H60O13/c1-10-14-16-17-19-21-29(43)49-34-32-31(25(6)33(34)50-36(45)24(5)13-4)35-40(39(9,47)37(46)51-35,53-30(44)22-18-15-11-2)27(48-28(42)20-12-3)23-38(32,8)52-26(7)41/h13,27,32-35,47H,10-12,14-23H2,1-9H3/b24-13-/t27-,32+,33-,34-,35-,38-,39+,40+/m0/s1
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n/an/an/a 8.5n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis

J Med Chem 56: 3609-19 (2013)


Article DOI: 10.1021/jm4001083
BindingDB Entry DOI: 10.7270/Q20V8F4F
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM50431170
PNG
(CHEMBL2332105)
Show SMILES CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3O[C@H](OC(C)=O)[C@@](C)(OC(C)=O)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC |r,t:20|
Show InChI InChI=1S/C38H56O14/c1-11-14-15-16-17-19-28(43)48-32-30-29(22(5)31(32)49-34(44)21(4)13-3)33-38(45,37(10,52-25(8)41)35(50-33)46-23(6)39)26(47-27(42)18-12-2)20-36(30,9)51-24(7)40/h13,26,30-33,35,45H,11-12,14-20H2,1-10H3/b21-13-/t26-,30+,31-,32-,33-,35-,36-,37+,38+/m0/s1
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n/an/an/a 9.40n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis

J Med Chem 56: 3609-19 (2013)


Article DOI: 10.1021/jm4001083
BindingDB Entry DOI: 10.7270/Q20V8F4F
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM50431173
PNG
(CHEMBL2332102)
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(OC(=O)C(C)C)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC |r,t:20|
Show InChI InChI=1S/C38H56O13/c1-11-14-15-16-17-19-27(41)47-31-29-28(23(7)30(31)48-34(43)22(6)13-3)32-38(51-33(42)21(4)5,37(10,45)35(44)49-32)25(46-26(40)18-12-2)20-36(29,9)50-24(8)39/h13,21,25,29-32,45H,11-12,14-20H2,1-10H3/b22-13-/t25-,29+,30-,31-,32-,36-,37+,38+/m0/s1
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n/an/an/a 13n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis

J Med Chem 56: 3609-19 (2013)


Article DOI: 10.1021/jm4001083
BindingDB Entry DOI: 10.7270/Q20V8F4F
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM50326742
PNG
((3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-3,3a,4-trih...)
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](O)C[C@](C)(OC(C)=O)[C@@H]12 |r,t:20|
Show InChI InChI=1S/C30H44O11/c1-8-10-11-12-13-14-20(33)38-24-22-21(17(4)23(24)39-26(34)16(3)9-2)25-30(37,29(7,36)27(35)40-25)19(32)15-28(22,6)41-18(5)31/h9,19,22-25,32,36-37H,8,10-15H2,1-7H3/b16-9-/t19-,22+,23-,24-,25-,28-,29+,30+/m0/s1
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n/an/an/a 10n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis

J Med Chem 56: 3609-19 (2013)


Article DOI: 10.1021/jm4001083
BindingDB Entry DOI: 10.7270/Q20V8F4F
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM50326743
PNG
((3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-4-(butyrylo...)
Show SMILES CCCC(=O)O[C@H]1C[C@](C)(OC(C)=O)[C@H]2[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]2OC(=O)[C@@](C)(O)[C@@]12O |r,c:35|
Show InChI InChI=1S/C33H40O12/c1-8-13-22(35)41-21-16-31(6,45-19(5)34)24-23(27-33(21,40)32(7,39)30(38)44-27)18(4)25(42-28(36)17(3)9-2)26(24)43-29(37)20-14-11-10-12-15-20/h9-12,14-15,21,24-27,39-40H,8,13,16H2,1-7H3/b17-9-/t21-,24+,25-,26-,27-,31-,32+,33+/m0/s1
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n/an/an/a 1.5n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis

J Med Chem 56: 3609-19 (2013)


Article DOI: 10.1021/jm4001083
BindingDB Entry DOI: 10.7270/Q20V8F4F
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM50431169
PNG
(CHEMBL2332551)
Show SMILES CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3O[C@H]4N=C(C)O[C@@]4(C)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC |r,t:20,25|
Show InChI InChI=1S/C36H53NO11/c1-10-13-14-15-16-18-26(40)44-30-28-27(21(5)29(30)45-32(41)20(4)12-3)31-36(42,35(9)33(46-31)37-22(6)47-35)24(43-25(39)17-11-2)19-34(28,8)48-23(7)38/h12,24,28-31,33,42H,10-11,13-19H2,1-9H3/b20-12-/t24-,28+,29-,30-,31-,33+,34-,35+,36+/m0/s1
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n/an/an/a 1.70n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis

J Med Chem 56: 3609-19 (2013)


Article DOI: 10.1021/jm4001083
BindingDB Entry DOI: 10.7270/Q20V8F4F
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM50431175
PNG
(CHEMBL2332100)
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(OC(=O)CCC)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC |r,t:20|
Show InChI InChI=1S/C38H56O13/c1-10-14-15-16-17-20-27(41)47-32-30-29(23(6)31(32)48-34(43)22(5)13-4)33-38(51-28(42)19-12-3,37(9,45)35(44)49-33)25(46-26(40)18-11-2)21-36(30,8)50-24(7)39/h13,25,30-33,45H,10-12,14-21H2,1-9H3/b22-13-/t25-,30+,31-,32-,33-,36-,37+,38+/m0/s1
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n/an/an/a 11n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis

J Med Chem 56: 3609-19 (2013)


Article DOI: 10.1021/jm4001083
BindingDB Entry DOI: 10.7270/Q20V8F4F
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM50431168
PNG
(CHEMBL2332552)
Show SMILES CCCCCCCC(=O)O[C@@H]1[C@@H](OC(=O)C(\C)=C/C)C(C)=C2[C@@H]3O[C@H]4N=C(CCC)O[C@@]4(C)[C@@]3(O)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC |r,t:20,25|
Show InChI InChI=1S/C38H57NO11/c1-10-14-15-16-17-20-28(42)46-32-30-29(23(6)31(32)47-34(43)22(5)13-4)33-38(44,37(9)35(48-33)39-26(50-37)18-11-2)25(45-27(41)19-12-3)21-36(30,8)49-24(7)40/h13,25,30-33,35,44H,10-12,14-21H2,1-9H3/b22-13-/t25-,30+,31-,32-,33-,35+,36-,37+,38+/m0/s1
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n/an/an/a 20n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis

J Med Chem 56: 3609-19 (2013)


Article DOI: 10.1021/jm4001083
BindingDB Entry DOI: 10.7270/Q20V8F4F
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Oryctolagus cuniculus)		BDBM50431172
PNG
(CHEMBL2332103)
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(OC(=O)CCCCCCC)[C@H](C[C@](C)(OC(C)=O)[C@@H]12)OC(=O)CCC |r,t:20|
Show InChI InChI=1S/C42H64O13/c1-10-14-16-18-20-23-31(45)51-36-34-33(27(6)35(36)52-38(47)26(5)13-4)37-42(41(9,49)39(48)53-37,55-32(46)24-21-19-17-15-11-2)29(50-30(44)22-12-3)25-40(34,8)54-28(7)43/h13,29,34-37,49H,10-12,14-25H2,1-9H3/b26-13-/t29-,34+,35-,36-,37-,40-,41+,42+/m0/s1
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n/an/an/a 55n/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysis

J Med Chem 56: 3609-19 (2013)


Article DOI: 10.1021/jm4001083
BindingDB Entry DOI: 10.7270/Q20V8F4F
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%