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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 365.4
BDBM50200558

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

Found 5 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)
BDBM50200558
PNG
(CHEMBL3916476 | US9518026, Example 96 | US9956214,...)
Show SMILES CCOc1ccc2cc(cnc2c1)-c1nn(C(C)C2CC2)c(N)c1C(N)=O
Show InChI InChI=1S/C20H23N5O2/c1-3-27-15-7-6-13-8-14(10-23-16(13)9-15)18-17(20(22)26)19(21)25(24-18)11(2)12-4-5-12/h6-12H,3-5,21H2,1-2H3,(H2,22,26)
UniProtKB/TrEMBL

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PC cid
PC sid
UniChem

Patents


Similars

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
Calmodulin-domain protein kinase 1


(Toxoplasma gondii)
BDBM50200558
PNG
(CHEMBL3916476 | US9518026, Example 96 | US9956214,...)
Show SMILES CCOc1ccc2cc(cnc2c1)-c1nn(C(C)C2CC2)c(N)c1C(N)=O
Show InChI InChI=1S/C20H23N5O2/c1-3-27-15-7-6-13-8-14(10-23-16(13)9-15)18-17(20(22)26)19(21)25(24-18)11(2)12-4-5-12/h6-12H,3-5,21H2,1-2H3,(H2,22,26)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

US Patent
n/an/a 10n/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)
BDBM50200558
PNG
(CHEMBL3916476 | US9518026, Example 96 | US9956214,...)
Show SMILES CCOc1ccc2cc(cnc2c1)-c1nn(C(C)C2CC2)c(N)c1C(N)=O
Show InChI InChI=1S/C20H23N5O2/c1-3-27-15-7-6-13-8-14(10-23-16(13)9-15)18-17(20(22)26)19(21)25(24-18)11(2)12-4-5-12/h6-12H,3-5,21H2,1-2H3,(H2,22,26)
PDB

UniProtKB/TrEMBL

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PC sid
UniChem

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Article
PubMed
n/an/a 14n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of recombinant Toxoplasma gondii CDPK1 using Syntide 2 as substrate assessed as decrease in depletion of ATP after 90 mins by Kinase glo l...


Bioorg Med Chem Lett 26: 5487-5491 (2016)


Article DOI: 10.1016/j.bmcl.2016.10.014
BindingDB Entry DOI: 10.7270/Q2J968BR
More data for this
Ligand-Target Pair
Uncharacterized protein


(Cryptosporidium parvum)
BDBM50200558
PNG
(CHEMBL3916476 | US9518026, Example 96 | US9956214,...)
Show SMILES CCOc1ccc2cc(cnc2c1)-c1nn(C(C)C2CC2)c(N)c1C(N)=O
Show InChI InChI=1S/C20H23N5O2/c1-3-27-15-7-6-13-8-14(10-23-16(13)9-15)18-17(20(22)26)19(21)25(24-18)11(2)12-4-5-12/h6-12H,3-5,21H2,1-2H3,(H2,22,26)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

US Patent
n/an/a 52n/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)
BDBM50200558
PNG
(CHEMBL3916476 | US9518026, Example 96 | US9956214,...)
Show SMILES CCOc1ccc2cc(cnc2c1)-c1nn(C(C)C2CC2)c(N)c1C(N)=O
Show InChI InChI=1S/C20H23N5O2/c1-3-27-15-7-6-13-8-14(10-23-16(13)9-15)18-17(20(22)26)19(21)25(24-18)11(2)12-4-5-12/h6-12H,3-5,21H2,1-2H3,(H2,22,26)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Patents


Similars

US Patent
n/an/a 120n/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