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BDBM50035612 CHEMBL96926::OCTANOIC ACID [3S-[3ALPHA, 3ABETA, 4ALPHA, 6BETA, 6ABETA, 7BETA, 8ALPHA(Z), 9BALPHA]]-6-(ACETYLOXY)-2,3,-3A,4,5,6,6A,7,8,9B-DECAHYDRO-3,3A-DIHYDROXY-3,6,9-TRIMETHYL-8-[(2-METHYL-1-OXO-2-BUTENYL)OXY]-2-OXO-4-(1-OXOBUTOXY)-AZULENO[4,5-B]FURAN-7-YL ESTER

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

InChI Key: InChIKey=IXFPJGBNCFXKPI-FSIHEZPISA-N

Data: 1 IC50  2 Kd

PDB links: 24 PDB IDs match this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 3 hits for monomerid = 50035612   
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 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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MMDB

KEGG

UniProtKB/SwissProt

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CHEMBL
KEGG
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PC cid
PC sid
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MMDB
PDB
Article
PubMed
n/an/an/a 0.200n/an/an/an/an/a



?Department of Pharmaceutical Biology and Biotechnology, Albert Ludwigs University Freiburg, Stefan-Meier-Strasse 19, 79104 Freiburg, Germany.

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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
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CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


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MMDB
PDB
Article
PubMed
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)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

CHEMBL
KEGG
MMDB
PC cid
PC sid
PDB
UniChem

Patents


Similars

MMDB
PDB
Article
PubMed
n/an/a 0.200n/an/an/an/an/an/a



University of Copenhagen

Curated by ChEMBL


Assay Description
Inhibition of rabbit sarcoplasmic reticulum calcium ATPase by ATP regeneration assay


Bioorg Med Chem 18: 5634-46 (2010)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)