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Compile Data Set for Download or QSAR

Found 10 hits Enz. Inhib. hit(s) with all data for entry = 50013136   
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
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50085904
PNG
(3-Isopropyl-4-methyl-pentanoic acid 2-hydroxymethy...)
Show SMILES CC(C)C(C\C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O)C(C)C
Show InChI InChI=1S/C24H42O5/c1-15(2)20(16(3)4)10-9-19-12-24(13-25,29-23(19)27)14-28-22(26)11-21(17(5)6)18(7)8/h9,15-18,20-21,25H,10-14H2,1-8H3/b19-9-
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2.90n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha


J Med Chem 46: 1571-9 (2003)


Article DOI: 10.1021/jm020476o
BindingDB Entry DOI: 10.7270/Q2N58KQQ
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50127016
PNG
(3-Methyl-butyric acid 3-hydroxymethyl-4-(3-isoprop...)
Show SMILES CC(C)CC(=O)OCC1(CO)C\C(=C\CC(C(C)C)C(C)C)C(=O)O1
Show InChI InChI=1S/C20H34O5/c1-13(2)9-18(22)24-12-20(11-21)10-16(19(23)25-20)7-8-17(14(3)4)15(5)6/h7,13-15,17,21H,8-12H2,1-6H3/b16-7-
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11n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha


J Med Chem 46: 1571-9 (2003)


Article DOI: 10.1021/jm020476o
BindingDB Entry DOI: 10.7270/Q2N58KQQ
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50127015
PNG
(3-Isopropyl-4-methyl-pentanoic acid 3-hydroxymethy...)
Show SMILES CC(C)C\C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
Show InChI InChI=1S/C20H34O5/c1-13(2)7-8-16-10-20(11-21,25-19(16)23)12-24-18(22)9-17(14(3)4)15(5)6/h8,13-15,17,21H,7,9-12H2,1-6H3/b16-8+
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15n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha


J Med Chem 46: 1571-9 (2003)


Article DOI: 10.1021/jm020476o
BindingDB Entry DOI: 10.7270/Q2N58KQQ
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50127018
PNG
(3-Isopropyl-4-methyl-pentanoic acid 3-hydroxymethy...)
Show SMILES CC(C)C\C=C1\CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
Show InChI InChI=1S/C20H34O5/c1-13(2)7-8-16-10-20(11-21,25-19(16)23)12-24-18(22)9-17(14(3)4)15(5)6/h8,13-15,17,21H,7,9-12H2,1-6H3/b16-8-
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15n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha


J Med Chem 46: 1571-9 (2003)


Article DOI: 10.1021/jm020476o
BindingDB Entry DOI: 10.7270/Q2N58KQQ
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50087241
PNG
(3-Isopropyl-4-methyl-pentanoic acid (S)-1-hydroxym...)
Show SMILES CC(C)C(CC(=O)OC[C@H](CO)OC(=O)CC(C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C21H40O5/c1-13(2)18(14(3)4)9-20(23)25-12-17(11-22)26-21(24)10-19(15(5)6)16(7)8/h13-19,22H,9-12H2,1-8H3/t17-/m0/s1
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29n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha


J Med Chem 46: 1571-9 (2003)


Article DOI: 10.1021/jm020476o
BindingDB Entry DOI: 10.7270/Q2N58KQQ
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50127019
PNG
(3-Isopropyl-4-methyl-pentanoic acid 3-hydroxymethy...)
Show SMILES [#6]-[#6](-[#6])-[#6](-[#6]-[#6](=O)-[#8]-[#6]C1([#6]-[#8])[#6]\[#6](=[#6](\[#6])-[#6])-[#6](=O)-[#8]1)-[#6](-[#6])-[#6]
Show InChI InChI=1S/C18H30O5/c1-11(2)14(12(3)4)7-16(20)22-10-18(9-19)8-15(13(5)6)17(21)23-18/h11-12,14,19H,7-10H2,1-6H3
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30n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha


J Med Chem 46: 1571-9 (2003)


Article DOI: 10.1021/jm020476o
BindingDB Entry DOI: 10.7270/Q2N58KQQ
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50127017
PNG
(3-Methyl-butyric acid 3-hydroxymethyl-4-(3-isoprop...)
Show SMILES CC(C)CC(=O)OCC1(CO)C\C(=C/CC(C(C)C)C(C)C)C(=O)O1
Show InChI InChI=1S/C20H34O5/c1-13(2)9-18(22)24-12-20(11-21)10-16(19(23)25-20)7-8-17(14(3)4)15(5)6/h7,13-15,17,21H,8-12H2,1-6H3/b16-7+
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30n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha


J Med Chem 46: 1571-9 (2003)


Article DOI: 10.1021/jm020476o
BindingDB Entry DOI: 10.7270/Q2N58KQQ
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50100126
PNG
(3-Isopropyl-4-methyl-pent-2-enoic acid 1-hydroxyme...)
Show SMILES [#6]-[#6](-[#6])-[#6](-[#6]-[#6](=O)-[#8]-[#6]-[#6@H](-[#6]-[#8])-[#8]-[#6](=O)\[#6]=[#6](\[#6](-[#6])-[#6])-[#6](-[#6])-[#6])-[#6](-[#6])-[#6]
Show InChI InChI=1S/C21H38O5/c1-13(2)18(14(3)4)9-20(23)25-12-17(11-22)26-21(24)10-19(15(5)6)16(7)8/h10,13-18,22H,9,11-12H2,1-8H3/t17-/m0/s1
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31n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha


J Med Chem 46: 1571-9 (2003)


Article DOI: 10.1021/jm020476o
BindingDB Entry DOI: 10.7270/Q2N58KQQ
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50100129
PNG
(3-Isopropyl-4-methyl-pentanoic acid 3-hydroxy-2-(3...)
Show SMILES [#6]-[#6](-[#6])-[#6](-[#6]-[#6](=O)-[#8]-[#6]-[#6@H](-[#6]-[#8])-[#8]-[#6](=O)\[#6]=[#6](\[#6])-[#6])-[#6](-[#6])-[#6]
Show InChI InChI=1S/C17H30O5/c1-11(2)7-17(20)22-14(9-18)10-21-16(19)8-15(12(3)4)13(5)6/h7,12-15,18H,8-10H2,1-6H3/t14-/m0/s1
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40n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha


J Med Chem 46: 1571-9 (2003)


Article DOI: 10.1021/jm020476o
BindingDB Entry DOI: 10.7270/Q2N58KQQ
More data for this
Ligand-Target Pair
Protein kinase C alpha type


(Homo sapiens (Human))
BDBM50100121
PNG
(3-Isopropyl-4-methyl-pent-2-enoic acid 1-hydroxyme...)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6](=O)-[#8]-[#6]-[#6@H](-[#6]-[#8])-[#8]-[#6](=O)\[#6]=[#6](\[#6](-[#6])-[#6])-[#6](-[#6])-[#6]
Show InChI InChI=1S/C17H30O5/c1-11(2)7-16(19)21-10-14(9-18)22-17(20)8-15(12(3)4)13(5)6/h8,11-14,18H,7,9-10H2,1-6H3/t14-/m0/s1
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330n/an/an/an/an/an/an/an/a



National Cancer Institute at Frederick

Curated by ChEMBL


Assay Description
Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from recombinant Protein kinase C alpha


J Med Chem 46: 1571-9 (2003)


Article DOI: 10.1021/jm020476o
BindingDB Entry DOI: 10.7270/Q2N58KQQ
More data for this
Ligand-Target Pair