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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Sarcoplasmic/endoplasmic reticulum calcium ATPase 1' AND taxid = 9606   
Target
(Institution)
LigandTarget
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


(Homo sapiens)
BDBM50165369
PNG
(12-(4-Amino-4-carboxy-butyrylamino)-dodecanoic aci...)
Show SMILES CCCCCCCC(=O)O[C@H]1[C@H]2C([C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCCCCCCCCCCNC(=O)CCC(N)C(O)=O)=C(C)C1=O
Show InChI InChI=1S/C42H66N2O14/c1-6-7-8-14-17-21-32(48)56-36-34-33(26(2)35(36)49)37-42(54,41(5,53)39(52)57-37)29(25-40(34,4)58-27(3)45)55-31(47)20-18-15-12-10-9-11-13-16-19-24-44-30(46)23-22-28(43)38(50)51/h28-29,34,36-37,53-54H,6-25,43H2,1-5H3,(H,44,46)(H,50,51)/t28?,29-,34+,36-,37-,40-,41+,42+/m0/s1
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Article
PubMed
n/an/a 1.20n/an/an/an/an/an/a



Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibitory activity against sarco- endoplasmic reticulum calcium-ATPase


Citation and Details
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Homo sapiens)
BDBM50165368
PNG
(CHEMBL191633 | Dodecanedioic acid mono-((2S,3aR,4S...)
Show SMILES CCCCCCCC(=O)O[C@H]1[C@H]2C([C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCCCCCCCCCC(O)=O)=C(C)C1=O
Show InChI InChI=1S/C37H56O13/c1-6-7-8-13-17-21-28(42)48-32-30-29(23(2)31(32)43)33-37(46,36(5,45)34(44)49-33)25(22-35(30,4)50-24(3)38)47-27(41)20-18-15-12-10-9-11-14-16-19-26(39)40/h25,30,32-33,45-46H,6-22H2,1-5H3,(H,39,40)/t25-,30+,32-,33-,35-,36+,37+/m0/s1
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Article
PubMed
n/an/a 2.08n/an/an/an/an/an/a



Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibitory activity against sarco- endoplasmic reticulum calcium-ATPase


Citation and Details
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Homo sapiens)
BDBM50165366
PNG
(CHEMBL191927 | Pentanedioic acid mono-((2S,3aR,4S,...)
Show SMILES CCCCCCCC(=O)O[C@H]1[C@H]2C([C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCCC(O)=O)=C(C)C1=O
Show InChI InChI=1S/C30H42O13/c1-6-7-8-9-10-13-21(35)41-25-23-22(16(2)24(25)36)26-30(39,29(5,38)27(37)42-26)18(15-28(23,4)43-17(3)31)40-20(34)14-11-12-19(32)33/h18,23,25-26,38-39H,6-15H2,1-5H3,(H,32,33)/t18-,23+,25-,26-,28-,29+,30+/m0/s1
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PubMed
n/an/a 19.8n/an/an/an/an/an/a



Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibitory activity against sarco- endoplasmic reticulum calcium-ATPase


Citation and Details
More data for this
Ligand-Target Pair
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1


(Homo sapiens)
BDBM50165367
PNG
(CHEMBL362947 | Octanoic acid (2S,3aR,4S,6S,6aR,7S,...)
Show SMILES CCCCCCCC(=O)O[C@H]1[C@H]2C([C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCC(=O)Nc2ccc(C)c(N)c2)=C(C)C1=O
Show InChI InChI=1S/C36H48N2O12/c1-7-8-9-10-11-12-26(41)48-31-29-28(20(3)30(31)43)32-36(46,35(6,45)33(44)49-32)24(18-34(29,5)50-21(4)39)47-27(42)16-15-25(40)38-22-14-13-19(2)23(37)17-22/h13-14,17,24,29,31-32,45-46H,7-12,15-16,18,37H2,1-6H3,(H,38,40)/t24-,29+,31-,32-,34-,35+,36+/m0/s1
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Article
PubMed
n/an/a 9.04E+3n/an/an/an/an/an/a



Johns Hopkins University

Curated by ChEMBL


Assay Description
Inhibitory activity against sarco- endoplasmic reticulum calcium-ATPase


Citation and Details
More data for this
Ligand-Target Pair