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Compile Data Set for Download or QSAR

Found 599 hits with Last Name = 'hernando' and Initial = 'ji'   
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
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530642
PNG
(CHEMBL4531058)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)cc1
Show InChI InChI=1S/C29H32FN7S/c1-36-16-18-37(19-17-36)24-8-6-23(7-9-24)33-29-32-15-12-25(34-29)27-26(20-2-4-22(30)5-3-20)35-28(38-27)21-10-13-31-14-11-21/h2-9,12,15,21,31H,10-11,13-14,16-19H2,1H3,(H,32,33,34)
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n/an/a 0.600n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530642
PNG
(CHEMBL4531058)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)cc1
Show InChI InChI=1S/C29H32FN7S/c1-36-16-18-37(19-17-36)24-8-6-23(7-9-24)33-29-32-15-12-25(34-29)27-26(20-2-4-22(30)5-3-20)35-28(38-27)21-10-13-31-14-11-21/h2-9,12,15,21,31H,10-11,13-14,16-19H2,1H3,(H,32,33,34)
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n/an/a 0.600n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530662
PNG
(CHEMBL4459320)
Show SMILES Nc1nc(c(s1)-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22FN7S/c24-16-3-1-15(2-4-16)20-21(32-22(25)30-20)19-9-10-27-23(29-19)28-17-5-7-18(8-6-17)31-13-11-26-12-14-31/h1-10,26H,11-14H2,(H2,25,30)(H,27,28,29)
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530662
PNG
(CHEMBL4459320)
Show SMILES Nc1nc(c(s1)-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C23H22FN7S/c24-16-3-1-15(2-4-16)20-21(32-22(25)30-20)19-9-10-27-23(29-19)28-17-5-7-18(8-6-17)31-13-11-26-12-14-31/h1-10,26H,11-14H2,(H2,25,30)(H,27,28,29)
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n/an/a 1.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530649
PNG
(CHEMBL4451783)
Show SMILES CC(=O)Nc1nc(c(s1)-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H24FN7OS/c1-16(34)29-25-32-22(17-2-4-18(26)5-3-17)23(35-25)21-10-11-28-24(31-21)30-19-6-8-20(9-7-19)33-14-12-27-13-15-33/h2-11,27H,12-15H2,1H3,(H,28,30,31)(H,29,32,34)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530656
PNG
(CHEMBL4449947)
Show SMILES CCc1cc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)nc(C)c1F
Show InChI InChI=1S/C26H26F2N6S/c1-3-16-14-21(31-15(2)22(16)28)33-26-30-13-10-20(32-26)24-23(17-4-6-19(27)7-5-17)34-25(35-24)18-8-11-29-12-9-18/h4-7,10,13-14,18,29H,3,8-9,11-12H2,1-2H3,(H,30,31,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530653
PNG
(CHEMBL4469667)
Show SMILES Cc1cc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)nn1C
Show InChI InChI=1S/C23H24FN7S/c1-14-13-19(30-31(14)2)28-23-26-12-9-18(27-23)21-20(15-3-5-17(24)6-4-15)29-22(32-21)16-7-10-25-11-8-16/h3-6,9,12-13,16,25H,7-8,10-11H2,1-2H3,(H,26,27,28,30)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530663
PNG
(CHEMBL4532321)
Show SMILES Fc1ccc(cc1)-c1nc(NS(=O)(=O)C2CCNCC2)sc1-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1
Show InChI InChI=1S/C28H31FN8O2S2/c29-20-3-1-19(2-4-20)25-26(40-28(35-25)36-41(38,39)23-9-12-30-13-10-23)24-11-14-32-27(34-24)33-21-5-7-22(8-6-21)37-17-15-31-16-18-37/h1-8,11,14,23,30-31H,9-10,12-13,15-18H2,(H,35,36)(H,32,33,34)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530649
PNG
(CHEMBL4451783)
Show SMILES CC(=O)Nc1nc(c(s1)-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C25H24FN7OS/c1-16(34)29-25-32-22(17-2-4-18(26)5-3-17)23(35-25)21-10-11-28-24(31-21)30-19-6-8-20(9-7-19)33-14-12-27-13-15-33/h2-11,27H,12-15H2,1H3,(H,28,30,31)(H,29,32,34)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530639
PNG
(CHEMBL4461276)
Show SMILES Cc1nc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)cc(C2CC2)c1F
Show InChI InChI=1S/C27H26F2N6S/c1-15-23(29)20(16-2-3-16)14-22(32-15)34-27-31-13-10-21(33-27)25-24(17-4-6-19(28)7-5-17)35-26(36-25)18-8-11-30-12-9-18/h4-7,10,13-14,16,18,30H,2-3,8-9,11-12H2,1H3,(H,31,32,33,34)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530639
PNG
(CHEMBL4461276)
Show SMILES Cc1nc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)cc(C2CC2)c1F
Show InChI InChI=1S/C27H26F2N6S/c1-15-23(29)20(16-2-3-16)14-22(32-15)34-27-31-13-10-21(33-27)25-24(17-4-6-19(28)7-5-17)35-26(36-25)18-8-11-30-12-9-18/h4-7,10,13-14,16,18,30H,2-3,8-9,11-12H2,1H3,(H,31,32,33,34)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530653
PNG
(CHEMBL4469667)
Show SMILES Cc1cc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)nn1C
Show InChI InChI=1S/C23H24FN7S/c1-14-13-19(30-31(14)2)28-23-26-12-9-18(27-23)21-20(15-3-5-17(24)6-4-15)29-22(32-21)16-7-10-25-11-8-16/h3-6,9,12-13,16,25H,7-8,10-11H2,1-2H3,(H,26,27,28,30)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530663
PNG
(CHEMBL4532321)
Show SMILES Fc1ccc(cc1)-c1nc(NS(=O)(=O)C2CCNCC2)sc1-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1
Show InChI InChI=1S/C28H31FN8O2S2/c29-20-3-1-19(2-4-20)25-26(40-28(35-25)36-41(38,39)23-9-12-30-13-10-23)24-11-14-32-27(34-24)33-21-5-7-22(8-6-21)37-17-15-31-16-18-37/h1-8,11,14,23,30-31H,9-10,12-13,15-18H2,(H,35,36)(H,32,33,34)
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n/an/a 1.70n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530656
PNG
(CHEMBL4449947)
Show SMILES CCc1cc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)nc(C)c1F
Show InChI InChI=1S/C26H26F2N6S/c1-3-16-14-21(31-15(2)22(16)28)33-26-30-13-10-20(32-26)24-23(17-4-6-19(27)7-5-17)34-25(35-24)18-8-11-29-12-9-18/h4-7,10,13-14,18,29H,3,8-9,11-12H2,1-2H3,(H,30,31,32,33)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530660
PNG
(CHEMBL4455587)
Show SMILES Fc1ccc(cc1)-c1nc(sc1-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1)N1CCCC1
Show InChI InChI=1S/C27H28FN7S/c28-20-5-3-19(4-6-20)24-25(36-27(33-24)35-15-1-2-16-35)23-11-12-30-26(32-23)31-21-7-9-22(10-8-21)34-17-13-29-14-18-34/h3-12,29H,1-2,13-18H2,(H,30,31,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530660
PNG
(CHEMBL4455587)
Show SMILES Fc1ccc(cc1)-c1nc(sc1-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1)N1CCCC1
Show InChI InChI=1S/C27H28FN7S/c28-20-5-3-19(4-6-20)24-25(36-27(33-24)35-15-1-2-16-35)23-11-12-30-26(32-23)31-21-7-9-22(10-8-21)34-17-13-29-14-18-34/h3-12,29H,1-2,13-18H2,(H,30,31,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50467128
PNG
(CHEMBL4286841)
Show SMILES CN1CCC(CC1)c1nc(c(s1)-c1ccnc(NCC2CC2)n1)-c1ccc(F)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C24H29FN6O2S2/c1-31-11-8-16(9-12-31)23-29-21(17-5-6-18(25)20(13-17)30-35(2,32)33)22(34-23)19-7-10-26-24(28-19)27-14-15-3-4-15/h5-7,10,13,15-16,30H,3-4,8-9,11-12,14H2,1-2H3,(H,26,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50467123
PNG
(CHEMBL4288103)
Show SMILES CN1CCC(CC1)c1nc(c(s1)-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C29H32FN7S/c1-36-16-11-21(12-17-36)28-35-26(20-2-4-22(30)5-3-20)27(38-28)25-10-13-32-29(34-25)33-23-6-8-24(9-7-23)37-18-14-31-15-19-37/h2-10,13,21,31H,11-12,14-19H2,1H3,(H,32,33,34)
PDB

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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50467128
PNG
(CHEMBL4286841)
Show SMILES CN1CCC(CC1)c1nc(c(s1)-c1ccnc(NCC2CC2)n1)-c1ccc(F)c(NS(C)(=O)=O)c1
Show InChI InChI=1S/C24H29FN6O2S2/c1-31-11-8-16(9-12-31)23-29-21(17-5-6-18(25)20(13-17)30-35(2,32)33)22(34-23)19-7-10-26-24(28-19)27-14-15-3-4-15/h5-7,10,13,15-16,30H,3-4,8-9,11-12,14H2,1-2H3,(H,26,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50467123
PNG
(CHEMBL4288103)
Show SMILES CN1CCC(CC1)c1nc(c(s1)-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C29H32FN7S/c1-36-16-11-21(12-17-36)28-35-26(20-2-4-22(30)5-3-20)27(38-28)25-10-13-32-29(34-25)33-23-6-8-24(9-7-23)37-18-14-31-15-19-37/h2-10,13,21,31H,11-12,14-19H2,1H3,(H,32,33,34)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530661
PNG
(CHEMBL4593717)
Show SMILES Cc1csc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)n1
Show InChI InChI=1S/C22H21FN6S2/c1-13-12-30-22(26-13)29-21-25-11-8-17(27-21)19-18(14-2-4-16(23)5-3-14)28-20(31-19)15-6-9-24-10-7-15/h2-5,8,11-12,15,24H,6-7,9-10H2,1H3,(H,25,26,27,29)
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n/an/a 2.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530661
PNG
(CHEMBL4593717)
Show SMILES Cc1csc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)n1
Show InChI InChI=1S/C22H21FN6S2/c1-13-12-30-22(26-13)29-21-25-11-8-17(27-21)19-18(14-2-4-16(23)5-3-14)28-20(31-19)15-6-9-24-10-7-15/h2-5,8,11-12,15,24H,6-7,9-10H2,1H3,(H,25,26,27,29)
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n/an/a 2.30n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530652
PNG
(CHEMBL4572858)
Show SMILES Cc1cc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)on1
Show InChI InChI=1S/C22H21FN6OS/c1-13-12-18(30-29-13)27-22-25-11-8-17(26-22)20-19(14-2-4-16(23)5-3-14)28-21(31-20)15-6-9-24-10-7-15/h2-5,8,11-12,15,24H,6-7,9-10H2,1H3,(H,25,26,27)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530652
PNG
(CHEMBL4572858)
Show SMILES Cc1cc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)on1
Show InChI InChI=1S/C22H21FN6OS/c1-13-12-18(30-29-13)27-22-25-11-8-17(26-22)20-19(14-2-4-16(23)5-3-14)28-21(31-20)15-6-9-24-10-7-15/h2-5,8,11-12,15,24H,6-7,9-10H2,1H3,(H,25,26,27)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530647
PNG
(CHEMBL4585607)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2sc(N)nc2-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H24FN7S/c1-31-12-14-32(15-13-31)19-8-6-18(7-9-19)28-24-27-11-10-20(29-24)22-21(30-23(26)33-22)16-2-4-17(25)5-3-16/h2-11H,12-15H2,1H3,(H2,26,30)(H,27,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530647
PNG
(CHEMBL4585607)
Show SMILES CN1CCN(CC1)c1ccc(Nc2nccc(n2)-c2sc(N)nc2-c2ccc(F)cc2)cc1
Show InChI InChI=1S/C24H24FN7S/c1-31-12-14-32(15-13-31)19-8-6-18(7-9-19)28-24-27-11-10-20(29-24)22-21(30-23(26)33-22)16-2-4-17(25)5-3-16/h2-11H,12-15H2,1H3,(H2,26,30)(H,27,28,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530646
PNG
(CHEMBL4531226)
Show SMILES Fc1ccc(cc1)-c1nc(sc1-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1)N1CCOCC1
Show InChI InChI=1S/C27H28FN7OS/c28-20-3-1-19(2-4-20)24-25(37-27(33-24)35-15-17-36-18-16-35)23-9-10-30-26(32-23)31-21-5-7-22(8-6-21)34-13-11-29-12-14-34/h1-10,29H,11-18H2,(H,30,31,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530668
PNG
(CHEMBL4444451)
Show SMILES Cc1nnc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)s1
Show InChI InChI=1S/C21H20FN7S2/c1-12-28-29-21(30-12)27-20-24-11-8-16(25-20)18-17(13-2-4-15(22)5-3-13)26-19(31-18)14-6-9-23-10-7-14/h2-5,8,11,14,23H,6-7,9-10H2,1H3,(H,24,25,27,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530668
PNG
(CHEMBL4444451)
Show SMILES Cc1nnc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)s1
Show InChI InChI=1S/C21H20FN7S2/c1-12-28-29-21(30-12)27-20-24-11-8-16(25-20)18-17(13-2-4-15(22)5-3-13)26-19(31-18)14-6-9-23-10-7-14/h2-5,8,11,14,23H,6-7,9-10H2,1H3,(H,24,25,27,29)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530646
PNG
(CHEMBL4531226)
Show SMILES Fc1ccc(cc1)-c1nc(sc1-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1)N1CCOCC1
Show InChI InChI=1S/C27H28FN7OS/c28-20-3-1-19(2-4-20)24-25(37-27(33-24)35-15-17-36-18-16-35)23-9-10-30-26(32-23)31-21-5-7-22(8-6-21)34-13-11-29-12-14-34/h1-10,29H,11-18H2,(H,30,31,32)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530651
PNG
(CHEMBL4566588)
Show SMILES Fc1ccc(cc1)-c1nc(sc1-c1ccnc(Nc2nncs2)n1)C1CCNCC1
Show InChI InChI=1S/C20H18FN7S2/c21-14-3-1-12(2-4-14)16-17(30-18(26-16)13-5-8-22-9-6-13)15-7-10-23-19(25-15)27-20-28-24-11-29-20/h1-4,7,10-11,13,22H,5-6,8-9H2,(H,23,25,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530651
PNG
(CHEMBL4566588)
Show SMILES Fc1ccc(cc1)-c1nc(sc1-c1ccnc(Nc2nncs2)n1)C1CCNCC1
Show InChI InChI=1S/C20H18FN7S2/c21-14-3-1-12(2-4-14)16-17(30-18(26-16)13-5-8-22-9-6-13)15-7-10-23-19(25-15)27-20-28-24-11-29-20/h1-4,7,10-11,13,22H,5-6,8-9H2,(H,23,25,27,28)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50349262
PNG
(CHEMBL1807225 | CHEMBL1813106)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1
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n/an/a 4n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530640
PNG
(CHEMBL4546641)
Show SMILES Fc1ccc(cc1)-c1nc(sc1-c1ccnc(Nc2cccnn2)n1)C1CCNCC1
Show InChI InChI=1S/C22H20FN7S/c23-16-5-3-14(4-6-16)19-20(31-21(29-19)15-7-11-24-12-8-15)17-9-13-25-22(27-17)28-18-2-1-10-26-30-18/h1-6,9-10,13,15,24H,7-8,11-12H2,(H,25,27,28,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530640
PNG
(CHEMBL4546641)
Show SMILES Fc1ccc(cc1)-c1nc(sc1-c1ccnc(Nc2cccnn2)n1)C1CCNCC1
Show InChI InChI=1S/C22H20FN7S/c23-16-5-3-14(4-6-16)19-20(31-21(29-19)15-7-11-24-12-8-15)17-9-13-25-22(27-17)28-18-2-1-10-26-30-18/h1-6,9-10,13,15,24H,7-8,11-12H2,(H,25,27,28,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530637
PNG
(CHEMBL4591417)
Show SMILES Cc1cc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)ccn1
Show InChI InChI=1S/C24H23FN6S/c1-15-14-19(8-12-27-15)29-24-28-13-9-20(30-24)22-21(16-2-4-18(25)5-3-16)31-23(32-22)17-6-10-26-11-7-17/h2-5,8-9,12-14,17,26H,6-7,10-11H2,1H3,(H,27,28,29,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530637
PNG
(CHEMBL4591417)
Show SMILES Cc1cc(Nc2nccc(n2)-c2sc(nc2-c2ccc(F)cc2)C2CCNCC2)ccn1
Show InChI InChI=1S/C24H23FN6S/c1-15-14-19(8-12-27-15)29-24-28-13-9-20(30-24)22-21(16-2-4-18(25)5-3-16)31-23(32-22)17-6-10-26-11-7-17/h2-5,8-9,12-14,17,26H,6-7,10-11H2,1H3,(H,27,28,29,30)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530650
PNG
(CHEMBL4459919)
Show SMILES CN1CCC(CC1)C(=O)Nc1nc(c(s1)-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H33FN8OS/c1-38-16-11-21(12-17-38)28(40)37-30-36-26(20-2-4-22(31)5-3-20)27(41-30)25-10-13-33-29(35-25)34-23-6-8-24(9-7-23)39-18-14-32-15-19-39/h2-10,13,21,32H,11-12,14-19H2,1H3,(H,33,34,35)(H,36,37,40)
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GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530650
PNG
(CHEMBL4459919)
Show SMILES CN1CCC(CC1)C(=O)Nc1nc(c(s1)-c1ccnc(Nc2ccc(cc2)N2CCNCC2)n1)-c1ccc(F)cc1
Show InChI InChI=1S/C30H33FN8OS/c1-38-16-11-21(12-17-38)28(40)37-30-36-26(20-2-4-22(31)5-3-20)27(41-30)25-10-13-33-29(35-25)34-23-6-8-24(9-7-23)39-18-14-32-15-19-39/h2-10,13,21,32H,11-12,14-19H2,1H3,(H,33,34,35)(H,36,37,40)
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n/an/a 4.80n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530654
PNG
(CHEMBL4446015)
Show SMILES Fc1ccc(cc1)-c1nc(sc1-c1ccnc(Nc2cnccn2)n1)C1CCNCC1
Show InChI InChI=1S/C22H20FN7S/c23-16-3-1-14(2-4-16)19-20(31-21(30-19)15-5-8-24-9-6-15)17-7-10-27-22(28-17)29-18-13-25-11-12-26-18/h1-4,7,10-13,15,24H,5-6,8-9H2,(H,26,27,28,29)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50350335
PNG
(CHEMBL1813107)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(c1)C#N |r|
Show InChI InChI=1S/C28H24N6O3/c29-16-18-6-4-9-20(14-18)25-22(10-5-11-30-25)31-27(36)32-12-13-33-24(17-32)26(35)34(28(33)37)23-15-21(23)19-7-2-1-3-8-19/h1-11,14,21,23,35H,12-13,15,17H2,(H,31,36)/t21-,23+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...

Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530654
PNG
(CHEMBL4446015)
Show SMILES Fc1ccc(cc1)-c1nc(sc1-c1ccnc(Nc2cnccn2)n1)C1CCNCC1
Show InChI InChI=1S/C22H20FN7S/c23-16-3-1-14(2-4-16)19-20(31-21(30-19)15-5-8-24-9-6-15)17-7-10-27-22(28-17)29-18-13-25-11-12-26-18/h1-4,7,10-13,15,24H,5-6,8-9H2,(H,26,27,28,29)
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n/an/a 5n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50349262
PNG
(CHEMBL1807225 | CHEMBL1813106)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1cccnc1-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C27H24ClN5O3/c28-19-9-4-8-18(14-19)24-21(10-5-11-29-24)30-26(35)31-12-13-32-23(16-31)25(34)33(27(32)36)22-15-20(22)17-6-2-1-3-7-17/h1-11,14,20,22,34H,12-13,15-16H2,(H,30,35)/t20-,22+/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...

Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530666
PNG
(CHEMBL4446024)
Show SMILES Fc1ccc(cc1)-c1nc(sc1-c1ccnc(Nc2ccccn2)n1)C1CCNCC1
Show InChI InChI=1S/C23H21FN6S/c24-17-6-4-15(5-7-17)20-21(31-22(30-20)16-8-12-25-13-9-16)18-10-14-27-23(28-18)29-19-3-1-2-11-26-19/h1-7,10-11,14,16,25H,8-9,12-13H2,(H,26,27,28,29)
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n/an/a 5.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
cGMP-dependent protein kinase


(Plasmodium falciparum)		BDBM50530666
PNG
(CHEMBL4446024)
Show SMILES Fc1ccc(cc1)-c1nc(sc1-c1ccnc(Nc2ccccn2)n1)C1CCNCC1
Show InChI InChI=1S/C23H21FN6S/c24-17-6-4-15(5-7-17)20-21(31-22(30-20)16-8-12-25-13-9-16)18-10-14-27-23(28-18)29-19-3-1-2-11-26-19/h1-7,10-11,14,16,25H,8-9,12-13H2,(H,26,27,28,29)
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n/an/a 5.60n/an/an/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum full length N-terminal His-tagged PKG expressed in Escherichia coli RosettaTM 2(DE3) pLysS cells using FAM-GRTGRR...

J Med Chem 62: 9217-9235 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01099
BindingDB Entry DOI: 10.7270/Q2X63RDP
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50350339
PNG
(CHEMBL1813111)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(F)c1 |r|
Show InChI InChI=1S/C25H23FN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...

Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50350339
PNG
(CHEMBL1813111)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(F)c1 |r|
Show InChI InChI=1S/C25H23FN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 2% fetal calf serum

Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50350338
PNG
(CHEMBL1813110)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(Cl)c1 |r|
Show InChI InChI=1S/C25H23ClN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Antagonist activity at smoothened expressed in mouse Shh Light2 cells assessed as inhibition of purmorphamine- induced Gli-dependent luciferase gene ...

Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
Smoothened homolog


(Homo sapiens (Human))		BDBM50350339
PNG
(CHEMBL1813111)
Show SMILES Oc1c2CN(CCn2c(=O)n1[C@H]1C[C@@H]1c1ccccc1)C(=O)Nc1ccnn1-c1cccc(F)c1 |r|
Show InChI InChI=1S/C25H23FN6O3/c26-17-7-4-8-18(13-17)32-22(9-10-27-32)28-24(34)29-11-12-30-21(15-29)23(33)31(25(30)35)20-14-19(20)16-5-2-1-3-6-16/h1-10,13,19-20,33H,11-12,14-15H2,(H,28,34)/t19-,20+/m1/s1
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n/an/a 9n/an/an/an/an/an/a



Merck Research Laboratories Rome

Curated by ChEMBL


Assay Description
Displacement of BODIPY-cyclopamine from human Smo expressed in HEK293 cells in presence of 20% normal human serum

Bioorg Med Chem Lett 21: 4429-35 (2011)


Article DOI: 10.1016/j.bmcl.2011.06.023
BindingDB Entry DOI: 10.7270/Q2K074NQ
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepatitis C virus genotype 1b (isolate BK) (HCV))		BDBM35554
PNG
(thiophene scaffold, 21)
Show SMILES CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)-c1ccccc1 |r,wU:9.9,wD:6.5,(-.82,9.12,;-1.74,7.89,;-3.27,8.07,;-1.13,6.48,;.41,6.48,;1.18,5.14,;1.18,7.81,;2.71,7.87,;3.43,9.24,;2.6,10.54,;3.37,11.87,;1.06,10.47,;.35,9.11,;-2.06,5.24,;-3.6,5.26,;-4.09,3.8,;-2.86,2.88,;-1.6,3.77,;-.14,3.28,;1.02,4.29,;.16,1.77,;-5.43,3.03,;-6.76,3.8,;-8.09,3.03,;-8.09,1.49,;-6.76,.72,;-5.43,1.49,)|
Show InChI InChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
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n/an/a 9n/an/an/an/a7.523



IRBM-MRL Rome



Assay Description
Primer-dependent assays were performed using the homopolymeric template/primer. Compounds, polymerase and template RNA were incubated at RT for 25 mi...

J Med Chem 52: 5217-27 (2009)


Article DOI: 10.1021/jm900517t
BindingDB Entry DOI: 10.7270/Q2X928P4
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
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