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15 similar compounds to monomer 50345712

Compile data set for download or QSAR
Wt: 345.4
BDBM78967
Wt: 331.4
BDBM50298225
Purchase
Wt: 317.3
BDBM50345705
Wt: 313.3
BDBM50345707
Wt: 357.4
BDBM50345710
Wt: 358.4
BDBM50345711
Wt: 386.4
BDBM50345713
Wt: 400.4
BDBM50345714
Wt: 414.5
BDBM50345715
Wt: 428.5
BDBM50345716
Wt: 386.4
BDBM50345717
Wt: 400.5
BDBM50345718
Wt: 414.5
BDBM50345719
Wt: 450.5
BDBM50345721
Wt: 464.5
BDBM50345722

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 67 hits for monomerid = 78967,50298225,50345705,50345707,50345710,50345711,50345713,50345714,50345715,50345716,50345717,50345718,50345719,50345721,50345722   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
ubiquitin-conjugating enzyme E2 N


(Homo sapiens (Human))
BDBM78967
PNG
(1-tert-butyl-6-methyl-3-(1-naphthalenylmethyl)-4-p...)
Show SMILES Cc1nc(N)c2c(Cc3cccc4ccccc34)nn(c2n1)C(C)(C)C
Show InChI InChI=1S/C21H23N5/c1-13-23-19(22)18-17(25-26(20(18)24-13)21(2,3)4)12-15-10-7-9-14-8-5-6-11-16(14)15/h5-11H,12H2,1-4H3,(H2,22,23,24)
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n/an/a>2.00E+4n/an/an/an/an/an/a



Burnham Center for Chemical Genomics

Curated by PubChem BioAssay


Assay Description
Data Source: Sanford-Burnham Center for Chemical Genomics (SBCCG) Source Affiliation: Sanford-Burnham Medical Research Institute (SBMRI, San Diego CA...


PubChem Bioassay (2011)


BindingDB Entry DOI: 10.7270/Q2X34VX0
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 140n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of JNK-M108G in the presence of 20uM ATP


Biochem J 408: 297-315 (2007)


Article DOI: 10.1042/BJ20070797
BindingDB Entry DOI: 10.7270/Q27082B4
More data for this
Ligand-Target Pair
SRC


(Homo sapiens (Human))
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 1.00E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type c-Fyn


Nat Chem Biol 1: 130-42 (2006)


Article DOI: 10.1038/nchembio0805-130
BindingDB Entry DOI: 10.7270/Q2RN383S
More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 3.40E+3n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type c-Abl


Nat Chem Biol 1: 130-42 (2006)


Article DOI: 10.1038/nchembio0805-130
BindingDB Entry DOI: 10.7270/Q2RN383S
More data for this
Ligand-Target Pair
Cyclin-dependent kinase 2


(Homo sapiens (Human))
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 2.90E+4n/an/an/an/an/an/a



The Scripps Research Institute

Curated by ChEMBL


Assay Description
Inhibition of wild type CDK2


Nat Chem Biol 1: 130-42 (2006)


Article DOI: 10.1038/nchembio0805-130
BindingDB Entry DOI: 10.7270/Q2RN383S
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 250n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of JNK-M108A in the presence of 20uM ATP


Biochem J 408: 297-315 (2007)


Article DOI: 10.1042/BJ20070797
BindingDB Entry DOI: 10.7270/Q27082B4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase LCK


(Mus musculus)
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 460n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Lck in the presence of 50uM ATP


Biochem J 408: 297-315 (2007)


Article DOI: 10.1042/BJ20070797
BindingDB Entry DOI: 10.7270/Q27082B4
More data for this
Ligand-Target Pair
Tyrosine-protein kinase CSK


(Homo sapiens (Human))
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 510n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of CSK in the presence of 20uM ATP


Biochem J 408: 297-315 (2007)


Article DOI: 10.1042/BJ20070797
BindingDB Entry DOI: 10.7270/Q27082B4
More data for this
Ligand-Target Pair
cAMP-dependent protein kinase (PKA)


(Homo sapiens (Human))
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 500n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of PKA in the presence of 20uM ATP


Biochem J 408: 297-315 (2007)


Article DOI: 10.1042/BJ20070797
BindingDB Entry DOI: 10.7270/Q27082B4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase D1


(Homo sapiens (Human))
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 250n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of PKD1 in the presence of 50uM ATP


Biochem J 408: 297-315 (2007)


Article DOI: 10.1042/BJ20070797
BindingDB Entry DOI: 10.7270/Q27082B4
More data for this
Ligand-Target Pair
Serine/threonine-protein kinase RIPK2


(Homo sapiens (Human))
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 130n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of RIP2 in the presence of 100uM ATP


Biochem J 408: 297-315 (2007)


Article DOI: 10.1042/BJ20070797
BindingDB Entry DOI: 10.7270/Q27082B4
More data for this
Ligand-Target Pair
Src


(Gallus gallus (Chicken))
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 620n/an/an/an/an/an/a



University of Dundee

Curated by ChEMBL


Assay Description
Inhibition of Src in the presence of 50uM ATP


Biochem J 408: 297-315 (2007)


Article DOI: 10.1042/BJ20070797
BindingDB Entry DOI: 10.7270/Q27082B4
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345705
PNG
(1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyr...)
Show SMILES CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
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n/an/a 130n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345707
PNG
(3-(naphthalen-1-ylmethyl)-1-(prop-2-ynyl)-1H-pyraz...)
Show SMILES Nc1ncnc2n(CC#C)nc(Cc3cccc4ccccc34)c12
Show InChI InChI=1S/C19H15N5/c1-2-10-24-19-17(18(20)21-12-22-19)16(23-24)11-14-8-5-7-13-6-3-4-9-15(13)14/h1,3-9,12H,10-11H2,(H2,20,21,22)
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n/an/a 990n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 31n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345710
PNG
(1-cyclohexyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo...)
Show SMILES Nc1ncnc2n(nc(Cc3cccc4ccccc34)c12)C1CCCCC1
Show InChI InChI=1S/C22H23N5/c23-21-20-19(13-16-9-6-8-15-7-4-5-12-18(15)16)26-27(22(20)25-14-24-21)17-10-2-1-3-11-17/h4-9,12,14,17H,1-3,10-11,13H2,(H2,23,24,25)
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n/an/a 1.00E+3n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345711
PNG
(3-(naphthalen-1-ylmethyl)-1-(piperidin-4-yl)-1H-py...)
Show SMILES Nc1ncnc2n(nc(Cc3cccc4ccccc34)c12)C1CCNCC1
Show InChI InChI=1S/C21H22N6/c22-20-19-18(12-15-6-3-5-14-4-1-2-7-17(14)15)26-27(21(19)25-13-24-20)16-8-10-23-11-9-16/h1-7,13,16,23H,8-12H2,(H2,22,24,25)
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n/an/a 59n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345713
PNG
(3-(naphthalen-1-ylmethyl)-1-(2-(piperidin-4-yl)eth...)
Show SMILES Nc1ncnc2n(CCC3CCNCC3)nc(Cc3cccc4ccccc34)c12
Show InChI InChI=1S/C23H26N6/c24-22-21-20(14-18-6-3-5-17-4-1-2-7-19(17)18)28-29(23(21)27-15-26-22)13-10-16-8-11-25-12-9-16/h1-7,15-16,25H,8-14H2,(H2,24,26,27)
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n/an/a 52n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345714
PNG
(1-(4-(4-amino-3-(naphthalen-1-ylmethyl)-1H-pyrazol...)
Show SMILES CC(=O)N1CCC(CC1)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C23H24N6O/c1-15(30)28-11-9-18(10-12-28)29-23-21(22(24)25-14-26-23)20(27-29)13-17-7-4-6-16-5-2-3-8-19(16)17/h2-8,14,18H,9-13H2,1H3,(H2,24,25,26)
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n/an/a 91n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345715
PNG
(1-(4-((4-amino-3-(naphthalen-1-ylmethyl)-1H-pyrazo...)
Show SMILES CC(=O)N1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc23)CC1
Show InChI InChI=1S/C24H26N6O/c1-16(31)29-11-9-17(10-12-29)14-30-24-22(23(25)26-15-27-24)21(28-30)13-19-7-4-6-18-5-2-3-8-20(18)19/h2-8,15,17H,9-14H2,1H3,(H2,25,26,27)
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n/an/a 210n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345716
PNG
(1-(4-(2-(4-amino-3-(naphthalen-1-ylmethyl)-1H-pyra...)
Show SMILES CC(=O)N1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc23)CC1
Show InChI InChI=1S/C25H28N6O/c1-17(32)30-12-9-18(10-13-30)11-14-31-25-23(24(26)27-16-28-25)22(29-31)15-20-7-4-6-19-5-2-3-8-21(19)20/h2-8,16,18H,9-15H2,1H3,(H2,26,27,28)
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n/an/a 100n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345717
PNG
(1-(1-ethylpiperidin-4-yl)-3-(naphthalen-1-ylmethyl...)
Show SMILES CCN1CCC(CC1)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C23H26N6/c1-2-28-12-10-18(11-13-28)29-23-21(22(24)25-15-26-23)20(27-29)14-17-8-5-7-16-6-3-4-9-19(16)17/h3-9,15,18H,2,10-14H2,1H3,(H2,24,25,26)
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n/an/a 36n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345718
PNG
(1-((1-ethylpiperidin-4-yl)methyl)-3-(naphthalen-1-...)
Show SMILES CCN1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc23)CC1
Show InChI InChI=1S/C24H28N6/c1-2-29-12-10-17(11-13-29)15-30-24-22(23(25)26-16-27-24)21(28-30)14-19-8-5-7-18-6-3-4-9-20(18)19/h3-9,16-17H,2,10-15H2,1H3,(H2,25,26,27)
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n/an/a 270n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345719
PNG
(1-(2-(1-ethylpiperidin-4-yl)ethyl)-3-(naphthalen-1...)
Show SMILES CCN1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc23)CC1
Show InChI InChI=1S/C25H30N6/c1-2-30-13-10-18(11-14-30)12-15-31-25-23(24(26)27-17-28-25)22(29-31)16-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,17-18H,2,10-16H2,1H3,(H2,26,27,28)
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n/an/a 93n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345721
PNG
(1-((1-(methylsulfonyl)piperidin-4-yl)methyl)-3-(na...)
Show SMILES CS(=O)(=O)N1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc23)CC1
Show InChI InChI=1S/C23H26N6O2S/c1-32(30,31)28-11-9-16(10-12-28)14-29-23-21(22(24)25-15-26-23)20(27-29)13-18-7-4-6-17-5-2-3-8-19(17)18/h2-8,15-16H,9-14H2,1H3,(H2,24,25,26)
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n/an/a 560n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345722
PNG
(1-(2-(1-(methylsulfonyl)piperidin-4-yl)ethyl)-3-(n...)
Show SMILES CS(=O)(=O)N1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc23)CC1
Show InChI InChI=1S/C24H28N6O2S/c1-33(31,32)29-12-9-17(10-13-29)11-14-30-24-22(23(25)26-16-27-24)21(28-30)15-19-7-4-6-18-5-2-3-8-20(18)19/h2-8,16-17H,9-15H2,1H3,(H2,25,26,27)
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n/an/a 120n/an/an/an/an/an/a



University of Washington.

Curated by ChEMBL


Assay Description
Inhibition of Toxoplasma gondii recombinant N-terminal hexahistidine tagged CDPK1 expressed in Escherichia coli using syntide-2 as substrate after 90...


ACS Med Chem Lett 1: 331-335 (2011)


Article DOI: 10.1021/ml100096t
BindingDB Entry DOI: 10.7270/Q2JW8FV5
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50345705
PNG
(1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyr...)
Show SMILES CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
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n/an/a 8.80E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphorimaging method


J Med Chem 55: 2416-26 (2012)


Article DOI: 10.1021/jm201713h
BindingDB Entry DOI: 10.7270/Q2P2706V
More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Inhibition of human SRC using Ac-EIYGEFKKK-OH as substrate after 60 mins by phosphorimaging method


J Med Chem 55: 2416-26 (2012)


Article DOI: 10.1021/jm201713h
BindingDB Entry DOI: 10.7270/Q2P2706V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50345705
PNG
(1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyr...)
Show SMILES CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
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n/an/a 8.80E+3n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345705
PNG
(1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyr...)
Show SMILES CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
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n/an/a 7.90E+3n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase HCK


(Homo sapiens (Human))
BDBM50345705
PNG
(1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyr...)
Show SMILES CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
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n/an/a 1.38E+3n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 2.20E+3n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 7.70E+3n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50345717
PNG
(1-(1-ethylpiperidin-4-yl)-3-(naphthalen-1-ylmethyl...)
Show SMILES CCN1CCC(CC1)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C23H26N6/c1-2-28-12-10-18(11-13-28)29-23-21(22(24)25-15-26-23)20(27-29)14-17-8-5-7-16-6-3-4-9-19(16)17/h3-9,15,18H,2,10-14H2,1H3,(H2,24,25,26)
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n/an/a 210n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345717
PNG
(1-(1-ethylpiperidin-4-yl)-3-(naphthalen-1-ylmethyl...)
Show SMILES CCN1CCC(CC1)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C23H26N6/c1-2-28-12-10-18(11-13-28)29-23-21(22(24)25-15-26-23)20(27-29)14-17-8-5-7-16-6-3-4-9-19(16)17/h3-9,15,18H,2,10-14H2,1H3,(H2,24,25,26)
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n/an/a 360n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50345718
PNG
(1-((1-ethylpiperidin-4-yl)methyl)-3-(naphthalen-1-...)
Show SMILES CCN1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc23)CC1
Show InChI InChI=1S/C24H28N6/c1-2-29-12-10-17(11-13-29)15-30-24-22(23(25)26-16-27-24)21(28-30)14-19-8-5-7-18-6-3-4-9-20(18)19/h3-9,16-17H,2,10-15H2,1H3,(H2,25,26,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345718
PNG
(1-((1-ethylpiperidin-4-yl)methyl)-3-(naphthalen-1-...)
Show SMILES CCN1CCC(Cn2nc(Cc3cccc4ccccc34)c3c(N)ncnc23)CC1
Show InChI InChI=1S/C24H28N6/c1-2-29-12-10-17(11-13-29)15-30-24-22(23(25)26-16-27-24)21(28-30)14-19-8-5-7-18-6-3-4-9-20(18)19/h3-9,16-17H,2,10-15H2,1H3,(H2,25,26,27)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Proto-oncogene tyrosine-protein kinase Src


(Homo sapiens (Human))
BDBM50345719
PNG
(1-(2-(1-ethylpiperidin-4-yl)ethyl)-3-(naphthalen-1...)
Show SMILES CCN1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc23)CC1
Show InChI InChI=1S/C25H30N6/c1-2-30-13-10-18(11-14-30)12-15-31-25-23(24(26)27-17-28-25)22(29-31)16-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,17-18H,2,10-16H2,1H3,(H2,26,27,28)
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n/an/a 4.20E+3n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Tyrosine-protein kinase ABL1


(Homo sapiens (Human))
BDBM50345719
PNG
(1-(2-(1-ethylpiperidin-4-yl)ethyl)-3-(naphthalen-1...)
Show SMILES CCN1CCC(CCn2nc(Cc3cccc4ccccc34)c3c(N)ncnc23)CC1
Show InChI InChI=1S/C25H30N6/c1-2-30-13-10-18(11-14-30)12-15-31-25-23(24(26)27-17-28-25)22(29-31)16-20-8-5-7-19-6-3-4-9-21(19)20/h3-9,17-18H,2,10-16H2,1H3,(H2,26,27,28)
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n/an/a>2.00E+4n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Inhibition of human tyrosine kinases.


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345705
PNG
(1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyr...)
Show SMILES CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
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n/an/a 128n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts a...


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Calcium-dependent protein kinase 1 (CDPK1)


(Cryptosporidium parvum)
BDBM50345705
PNG
(1-(1-methylethyl)-3-(naphthalen-1-ylmethyl)-1H-pyr...)
Show SMILES CC(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C19H19N5/c1-12(2)24-19-17(18(20)21-11-22-19)16(23-24)10-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,11-12H,10H2,1-2H3,(H2,20,21,22)
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n/an/a 147n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Two types of enzyme assays were developed to follow TgCDPK1 activity, a radiometric scintillation proximity assay measured the labeled γ-phospha...


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345707
PNG
(3-(naphthalen-1-ylmethyl)-1-(prop-2-ynyl)-1H-pyraz...)
Show SMILES Nc1ncnc2n(CC#C)nc(Cc3cccc4ccccc34)c12
Show InChI InChI=1S/C19H15N5/c1-2-10-24-19-17(18(20)21-12-22-19)16(23-24)11-14-8-5-7-13-6-3-4-9-15(13)14/h1,3-9,12H,10-11H2,(H2,20,21,22)
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n/an/a 86n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts a...


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1 (CDPK1)


(Cryptosporidium parvum)
BDBM50345707
PNG
(3-(naphthalen-1-ylmethyl)-1-(prop-2-ynyl)-1H-pyraz...)
Show SMILES Nc1ncnc2n(CC#C)nc(Cc3cccc4ccccc34)c12
Show InChI InChI=1S/C19H15N5/c1-2-10-24-19-17(18(20)21-12-22-19)16(23-24)11-14-8-5-7-13-6-3-4-9-15(13)14/h1,3-9,12H,10-11H2,(H2,20,21,22)
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n/an/a 130n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Two types of enzyme assays were developed to follow TgCDPK1 activity, a radiometric scintillation proximity assay measured the labeled γ-phospha...


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 31n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts a...


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1 (CDPK1)


(Cryptosporidium parvum)
BDBM50298225
PNG
(CHEMBL2069955 | CHEMBL573578 | NM-PP1 | US9765037,...)
Show SMILES CC(C)(C)n1nc(Cc2cccc3ccccc23)c2c(N)ncnc12
Show InChI InChI=1S/C20H21N5/c1-20(2,3)25-19-17(18(21)22-12-23-19)16(24-25)11-14-9-6-8-13-7-4-5-10-15(13)14/h4-10,12H,11H2,1-3H3,(H2,21,22,23)
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n/an/a 144n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Two types of enzyme assays were developed to follow TgCDPK1 activity, a radiometric scintillation proximity assay measured the labeled γ-phospha...


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345710
PNG
(1-cyclohexyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo...)
Show SMILES Nc1ncnc2n(nc(Cc3cccc4ccccc34)c12)C1CCCCC1
Show InChI InChI=1S/C22H23N5/c23-21-20-19(13-16-9-6-8-15-7-4-5-12-18(15)16)26-27(22(20)25-14-24-21)17-10-2-1-3-11-17/h4-9,12,14,17H,1-3,10-11,13H2,(H2,23,24,25)
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n/an/a 946n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts a...


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1 (CDPK1)


(Cryptosporidium parvum)
BDBM50345710
PNG
(1-cyclohexyl-3-(naphthalen-1-ylmethyl)-1H-pyrazolo...)
Show SMILES Nc1ncnc2n(nc(Cc3cccc4ccccc34)c12)C1CCCCC1
Show InChI InChI=1S/C22H23N5/c23-21-20-19(13-16-9-6-8-15-7-4-5-12-18(15)16)26-27(22(20)25-14-24-21)17-10-2-1-3-11-17/h4-9,12,14,17H,1-3,10-11,13H2,(H2,23,24,25)
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n/an/a 2.42E+3n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Two types of enzyme assays were developed to follow TgCDPK1 activity, a radiometric scintillation proximity assay measured the labeled γ-phospha...


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345711
PNG
(3-(naphthalen-1-ylmethyl)-1-(piperidin-4-yl)-1H-py...)
Show SMILES Nc1ncnc2n(nc(Cc3cccc4ccccc34)c12)C1CCNCC1
Show InChI InChI=1S/C21H22N6/c22-20-19-18(12-15-6-3-5-14-4-1-2-7-17(14)15)26-27(21(19)25-13-24-20)16-8-10-23-11-9-16/h1-7,13,16,23H,8-12H2,(H2,22,24,25)
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n/an/a 59n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts a...


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Calcium-dependent protein kinase 1 (CDPK1)


(Cryptosporidium parvum)
BDBM50345711
PNG
(3-(naphthalen-1-ylmethyl)-1-(piperidin-4-yl)-1H-py...)
Show SMILES Nc1ncnc2n(nc(Cc3cccc4ccccc34)c12)C1CCNCC1
Show InChI InChI=1S/C21H22N6/c22-20-19-18(12-15-6-3-5-14-4-1-2-7-17(14)15)26-27(21(19)25-13-24-20)16-8-10-23-11-9-16/h1-7,13,16,23H,8-12H2,(H2,22,24,25)
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n/an/a 56n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Two types of enzyme assays were developed to follow TgCDPK1 activity, a radiometric scintillation proximity assay measured the labeled γ-phospha...


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
Calmodulin-domain protein kinase 1 (CDPK1)


(Toxoplasma gondii)
BDBM50345713
PNG
(3-(naphthalen-1-ylmethyl)-1-(2-(piperidin-4-yl)eth...)
Show SMILES Nc1ncnc2n(CCC3CCNCC3)nc(Cc3cccc4ccccc34)c12
Show InChI InChI=1S/C23H26N6/c24-22-21-20(14-18-6-3-5-17-4-1-2-7-19(17)18)28-29(23(21)27-15-26-22)13-10-16-8-11-25-12-9-16/h1-7,15-16,25H,8-14H2,(H2,24,26,27)
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n/an/a 52n/an/an/an/an/an/a



University of Washington Through its Center for Commercialization

US Patent


Assay Description
Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts a...


US Patent US9765037 (2017)

More data for this
Ligand-Target Pair
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