Compile Data Set for Download or QSAR
Found 4 Enz. Inhib. hit(s) for PDB: 3AR7
LigandPNGBDBM50035612(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
Affinity DataKi:  0.100nMAssay Description:Inhibition of SERCA1a (unknown origin) ATPase activityMore data for this Ligand-Target Pair
TargetSarcoplasmic/endoplasmic reticulum calcium ATPase 1(Oryctolagus cuniculus)
University of Copenhagen

Curated by ChEMBL
LigandPNGBDBM50035612(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
Affinity DataIC50: 0.200nMAssay Description:Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assayMore data for this Ligand-Target Pair
TargetSarcoplasmic/endoplasmic reticulum calcium ATPase 1(Oryctolagus cuniculus)
University of Copenhagen

Curated by ChEMBL
LigandPNGBDBM50035612(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
Affinity DataKd:  0.200nMAssay Description:Binding affinity to SERCA1a in sarcoplasmic reticulum vesicles of rabbit skeletal muscle after 2.5 to 6 mins by spectrophotometric analysisMore data for this Ligand-Target Pair
TargetSarcoplasmic/endoplasmic reticulum calcium ATPase 1(Oryctolagus cuniculus)
University of Copenhagen

Curated by ChEMBL
LigandPNGBDBM50035612(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
Affinity DataKd:  0.200nMAssay Description:Binding affinity to rabbit skeletal muscle SERCA1a preincubated for 5 mins followed by Mg-ATP addition measured over 6 mins by spectrophotometric ana...More data for this Ligand-Target Pair