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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 393.4
BDBM50446158

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
Uncharacterized protein


(Cryptosporidium parvum)
BDBM50446158
PNG
(CHEMBL3108917 | US9518026, Example 10 | US9956214,...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCN(C)CC2)c(N)c1C(N)=O
Show InChI InChI=1S/C22H27N5O2/c1-26-9-7-14(8-10-26)13-27-21(23)19(22(24)28)20(25-27)17-4-3-16-12-18(29-2)6-5-15(16)11-17/h3-6,11-12,14H,7-10,13,23H2,1-2H3,(H2,24,28)
PDB

UniProtKB/TrEMBL

GoogleScholar
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CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 14n/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
Calcium-dependent protein kinase 1


(Cryptosporidium parvum)
BDBM50446158
PNG
(CHEMBL3108917 | US9518026, Example 10 | US9956214,...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCN(C)CC2)c(N)c1C(N)=O
Show InChI InChI=1S/C22H27N5O2/c1-26-9-7-14(8-10-26)13-27-21(23)19(22(24)28)20(25-27)17-4-3-16-12-18(29-2)6-5-15(16)11-17/h3-6,11-12,14H,7-10,13,23H2,1-2H3,(H2,24,28)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 14n/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)
BDBM50446158
PNG
(CHEMBL3108917 | US9518026, Example 10 | US9956214,...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCN(C)CC2)c(N)c1C(N)=O
Show InChI InChI=1S/C22H27N5O2/c1-26-9-7-14(8-10-26)13-27-21(23)19(22(24)28)20(25-27)17-4-3-16-12-18(29-2)6-5-15(16)11-17/h3-6,11-12,14H,7-10,13,23H2,1-2H3,(H2,24,28)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 35n/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)
BDBM50446158
PNG
(CHEMBL3108917 | US9518026, Example 10 | US9956214,...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCN(C)CC2)c(N)c1C(N)=O
Show InChI InChI=1S/C22H27N5O2/c1-26-9-7-14(8-10-26)13-27-21(23)19(22(24)28)20(25-27)17-4-3-16-12-18(29-2)6-5-15(16)11-17/h3-6,11-12,14H,7-10,13,23H2,1-2H3,(H2,24,28)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 35n/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)
BDBM50446158
PNG
(CHEMBL3108917 | US9518026, Example 10 | US9956214,...)
Show SMILES COc1ccc2cc(ccc2c1)-c1nn(CC2CCN(C)CC2)c(N)c1C(N)=O
Show InChI InChI=1S/C22H27N5O2/c1-26-9-7-14(8-10-26)13-27-21(23)19(22(24)28)20(25-27)17-4-3-16-12-18(29-2)6-5-15(16)11-17/h3-6,11-12,14H,7-10,13,23H2,1-2H3,(H2,24,28)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 35n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii CDPK1 using PLARTLSVAGLPGKK-OH as substrate


ACS Med Chem Lett 5: 40-44 (2014)


Article DOI: 10.1021/ml400315s
BindingDB Entry DOI: 10.7270/Q28917BZ
More data for this
Ligand-Target Pair