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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 409.4
BDBM286287

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 4 hits in this display   
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
Calcium-dependent protein kinase 1


(Cryptosporidium parvum)
BDBM286287
PNG
(US9518026, Example 80 | US9956214, Compound 1644)
Show SMILES CC(C)(CO)Cn1nc(c(C(N)=O)c1N)-c1cnc2cc(OC3CCC3)ccc2c1
Show InChI InChI=1S/C22H27N5O3/c1-22(2,12-28)11-27-20(23)18(21(24)29)19(26-27)14-8-13-6-7-16(9-17(13)25-10-14)30-15-4-3-5-15/h6-10,15,28H,3-5,11-12,23H2,1-2H3,(H2,24,29)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 pepti...


Bioorg Med Chem Lett 19: 1199-205 (2009)


BindingDB Entry DOI: 10.7270/Q23J3G91
More data for this
Ligand-Target Pair
Uncharacterized protein


(Cryptosporidium parvum)
BDBM286287
PNG
(US9518026, Example 80 | US9956214, Compound 1644)
Show SMILES CC(C)(CO)Cn1nc(c(C(N)=O)c1N)-c1cnc2cc(OC3CCC3)ccc2c1
Show InChI InChI=1S/C22H27N5O3/c1-22(2,12-28)11-27-20(23)18(21(24)29)19(26-27)14-8-13-6-7-16(9-17(13)25-10-14)30-15-4-3-5-15/h6-10,15,28H,3-5,11-12,23H2,1-2H3,(H2,24,29)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 8n/an/an/an/an/an/a



University of Washington Through its Center For Commercialization

US Patent


Assay Description
Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 pepti...


US Patent US9518026 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7JN4
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1


(Toxoplasma gondii)
BDBM286287
PNG
(US9518026, Example 80 | US9956214, Compound 1644)
Show SMILES CC(C)(CO)Cn1nc(c(C(N)=O)c1N)-c1cnc2cc(OC3CCC3)ccc2c1
Show InChI InChI=1S/C22H27N5O3/c1-22(2,12-28)11-27-20(23)18(21(24)29)19(26-27)14-8-13-6-7-16(9-17(13)25-10-14)30-15-4-3-5-15/h6-10,15,28H,3-5,11-12,23H2,1-2H3,(H2,24,29)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 12n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd.



Assay Description
Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 pepti...


Bioorg Med Chem Lett 19: 1199-205 (2009)


BindingDB Entry DOI: 10.7270/Q23J3G91
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1


(Toxoplasma gondii)
BDBM286287
PNG
(US9518026, Example 80 | US9956214, Compound 1644)
Show SMILES CC(C)(CO)Cn1nc(c(C(N)=O)c1N)-c1cnc2cc(OC3CCC3)ccc2c1
Show InChI InChI=1S/C22H27N5O3/c1-22(2,12-28)11-27-20(23)18(21(24)29)19(26-27)14-8-13-6-7-16(9-17(13)25-10-14)30-15-4-3-5-15/h6-10,15,28H,3-5,11-12,23H2,1-2H3,(H2,24,29)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 19n/an/an/an/an/an/a



University of Washington Through its Center For Commercialization

US Patent


Assay Description
Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 pepti...


US Patent US9518026 (2016)


BindingDB Entry DOI: 10.7270/Q2BV7JN4
More data for this
Ligand-Target Pair