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PDB code 2AGV

Compile Data Set for Download or QSAR

Identical Ligands in BindingDB

Found 4 hits 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

  (960/993 = 97%)
(Homo sapiens (Human))
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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0.100n/an/an/an/an/an/an/an/a


TBA

Assay Description
Inhibition of SERCA1a (unknown origin) ATPase activity


Citation and Details

Article DOI: 10.1016/j.bmcl.2017.12.050
BindingDB Entry DOI: 10.7270/Q2KD21HX
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

  (993/993 = 100%)
(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/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)


Article DOI: 10.1016/j.bmc.2010.06.032
BindingDB Entry DOI: 10.7270/Q2RB74VD
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Sarcoplasmic/endoplasmic reticulum calcium ATPase 1

  (993/993 = 100%)
(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

  (993/993 = 100%)
(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
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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CHEMBL
MCE
KEGG
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PC cid
PC sid
PDB
UniChem

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MMDB
PDB
Article
PubMed
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)

Search BindingMOAD for More Affinity Data:

* indicates data uncertainty>20%
* 0.9 Tanimoto similarity
Identities from BLAST output