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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 395.4
BDBM286296

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)
BDBM286296
PNG
(5-amino-1-(2,4-dimethylpentan-3- yl)-3-(7-ethoxyqu...)
Show SMILES CCOc1ccc2cc(cnc2c1)-c1nn(C(C(C)C)C(C)C)c(N)c1C(N)=O
Show InChI InChI=1S/C22H29N5O2/c1-6-29-16-8-7-14-9-15(11-25-17(14)10-16)19-18(22(24)28)21(23)27(26-19)20(12(2)3)13(4)5/h7-13,20H,6,23H2,1-5H3,(H2,24,28)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 20n/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)
BDBM286296
PNG
(5-amino-1-(2,4-dimethylpentan-3- yl)-3-(7-ethoxyqu...)
Show SMILES CCOc1ccc2cc(cnc2c1)-c1nn(C(C(C)C)C(C)C)c(N)c1C(N)=O
Show InChI InChI=1S/C22H29N5O2/c1-6-29-16-8-7-14-9-15(11-25-17(14)10-16)19-18(22(24)28)21(23)27(26-19)20(12(2)3)13(4)5/h7-13,20H,6,23H2,1-5H3,(H2,24,28)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 99n/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)
BDBM286296
PNG
(5-amino-1-(2,4-dimethylpentan-3- yl)-3-(7-ethoxyqu...)
Show SMILES CCOc1ccc2cc(cnc2c1)-c1nn(C(C(C)C)C(C)C)c(N)c1C(N)=O
Show InChI InChI=1S/C22H29N5O2/c1-6-29-16-8-7-14-9-15(11-25-17(14)10-16)19-18(22(24)28)21(23)27(26-19)20(12(2)3)13(4)5/h7-13,20H,6,23H2,1-5H3,(H2,24,28)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 398n/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)
BDBM286296
PNG
(5-amino-1-(2,4-dimethylpentan-3- yl)-3-(7-ethoxyqu...)
Show SMILES CCOc1ccc2cc(cnc2c1)-c1nn(C(C(C)C)C(C)C)c(N)c1C(N)=O
Show InChI InChI=1S/C22H29N5O2/c1-6-29-16-8-7-14-9-15(11-25-17(14)10-16)19-18(22(24)28)21(23)27(26-19)20(12(2)3)13(4)5/h7-13,20H,6,23H2,1-5H3,(H2,24,28)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
US Patent
n/an/a 723n/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