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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 391.4
BDBM286283

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)
BDBM286283
PNG
(US9518026, Example 76 | US9956214, Compound 1658)
Show SMILES NC(=O)c1c(N)n(nc1-c1cnc2cc(OC3CCC3)ccc2c1)C1CCCC1
Show InChI InChI=1S/C22H25N5O2/c23-21-19(22(24)28)20(26-27(21)15-4-1-2-5-15)14-10-13-8-9-17(11-18(13)25-12-14)29-16-6-3-7-16/h8-12,15-16H,1-7,23H2,(H2,24,28)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 4n/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)
BDBM286283
PNG
(US9518026, Example 76 | US9956214, Compound 1658)
Show SMILES NC(=O)c1c(N)n(nc1-c1cnc2cc(OC3CCC3)ccc2c1)C1CCCC1
Show InChI InChI=1S/C22H25N5O2/c23-21-19(22(24)28)20(26-27(21)15-4-1-2-5-15)14-10-13-8-9-17(11-18(13)25-12-14)29-16-6-3-7-16/h8-12,15-16H,1-7,23H2,(H2,24,28)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 5n/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)
BDBM286283
PNG
(US9518026, Example 76 | US9956214, Compound 1658)
Show SMILES NC(=O)c1c(N)n(nc1-c1cnc2cc(OC3CCC3)ccc2c1)C1CCCC1
Show InChI InChI=1S/C22H25N5O2/c23-21-19(22(24)28)20(26-27(21)15-4-1-2-5-15)14-10-13-8-9-17(11-18(13)25-12-14)29-16-6-3-7-16/h8-12,15-16H,1-7,23H2,(H2,24,28)
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)
BDBM286283
PNG
(US9518026, Example 76 | US9956214, Compound 1658)
Show SMILES NC(=O)c1c(N)n(nc1-c1cnc2cc(OC3CCC3)ccc2c1)C1CCCC1
Show InChI InChI=1S/C22H25N5O2/c23-21-19(22(24)28)20(26-27(21)15-4-1-2-5-15)14-10-13-8-9-17(11-18(13)25-12-14)29-16-6-3-7-16/h8-12,15-16H,1-7,23H2,(H2,24,28)
PDB

UniProtKB/TrEMBL

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