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Compile Data Set for Download or QSAR

Marvin 2D Structure

The following exact ligands are found in BindingDB

Wt: 324.3
BDBM50446172

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

Found 8 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
Calmodulin-domain protein kinase 1


(Toxoplasma gondii)
BDBM50446172
PNG
(CHEMBL3108997 | US9518026, Example 24 | US9956214,...)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2cc(O)ccc2c1
Show InChI InChI=1S/C18H20N4O2/c1-18(2,3)22-16(19)14(17(20)24)15(21-22)12-5-4-11-9-13(23)7-6-10(11)8-12/h4-9,23H,19H2,1-3H3,(H2,20,24)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7n/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
Calmodulin-domain protein kinase 1


(Toxoplasma gondii)
BDBM50446172
PNG
(CHEMBL3108997 | US9518026, Example 24 | US9956214,...)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2cc(O)ccc2c1
Show InChI InChI=1S/C18H20N4O2/c1-18(2,3)22-16(19)14(17(20)24)15(21-22)12-5-4-11-9-13(23)7-6-10(11)8-12/h4-9,23H,19H2,1-3H3,(H2,20,24)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 7n/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
Calmodulin-domain protein kinase 1


(Toxoplasma gondii)
BDBM50446172
PNG
(CHEMBL3108997 | US9518026, Example 24 | US9956214,...)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2cc(O)ccc2c1
Show InChI InChI=1S/C18H20N4O2/c1-18(2,3)22-16(19)14(17(20)24)15(21-22)12-5-4-11-9-13(23)7-6-10(11)8-12/h4-9,23H,19H2,1-3H3,(H2,20,24)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 7n/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)
BDBM50446172
PNG
(CHEMBL3108997 | US9518026, Example 24 | US9956214,...)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2cc(O)ccc2c1
Show InChI InChI=1S/C18H20N4O2/c1-18(2,3)22-16(19)14(17(20)24)15(21-22)12-5-4-11-9-13(23)7-6-10(11)8-12/h4-9,23H,19H2,1-3H3,(H2,20,24)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 7n/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)
BDBM50446172
PNG
(CHEMBL3108997 | US9518026, Example 24 | US9956214,...)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2cc(O)ccc2c1
Show InChI InChI=1S/C18H20N4O2/c1-18(2,3)22-16(19)14(17(20)24)15(21-22)12-5-4-11-9-13(23)7-6-10(11)8-12/h4-9,23H,19H2,1-3H3,(H2,20,24)
UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 17n/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)
BDBM50446172
PNG
(CHEMBL3108997 | US9518026, Example 24 | US9956214,...)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2cc(O)ccc2c1
Show InChI InChI=1S/C18H20N4O2/c1-18(2,3)22-16(19)14(17(20)24)15(21-22)12-5-4-11-9-13(23)7-6-10(11)8-12/h4-9,23H,19H2,1-3H3,(H2,20,24)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 17n/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
cGMP-dependent protein kinase


(Plasmodium falciparum)
BDBM50446172
PNG
(CHEMBL3108997 | US9518026, Example 24 | US9956214,...)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2cc(O)ccc2c1
Show InChI InChI=1S/C18H20N4O2/c1-18(2,3)22-16(19)14(17(20)24)15(21-22)12-5-4-11-9-13(23)7-6-10(11)8-12/h4-9,23H,19H2,1-3H3,(H2,20,24)
PDB

UniProtKB/TrEMBL

GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/a 2.52E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of recombinant Plasmodium falciparum PKG assessed as decrease in depletion of ATP by Kinase glo luciferase assay


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
Potassium voltage-gated channel subfamily H member 2


(Homo sapiens (Human))
BDBM50446172
PNG
(CHEMBL3108997 | US9518026, Example 24 | US9956214,...)
Show SMILES CC(C)(C)n1nc(c(C(N)=O)c1N)-c1ccc2cc(O)ccc2c1
Show InChI InChI=1S/C18H20N4O2/c1-18(2,3)22-16(19)14(17(20)24)15(21-22)12-5-4-11-9-13(23)7-6-10(11)8-12/h4-9,23H,19H2,1-3H3,(H2,20,24)
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a>1.00E+4n/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human ERG


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