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BDBM50033731 (R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl)naphthalene-1,4-dione::5,8-Dihydroxy-2-((R)-1-hydroxy-4-methyl-pent-3-enyl)-[1,4]naphthoquinone::5,8-Dihydroxy-2-(1-hydroxy-4-methyl-pent-3-enyl)-[1,4]naphthoquinone::CHEMBL9470::Shikonin
SMILES: CC(C)C=CC(=O)c1cc(O)c2c(O)ccc(O)c2c1O
InChI Key: InChIKey=FSWBAMMIGFKJBV-UHFFFAOYSA-N
Data: 23 IC50
| Target/Host (Institution) | Ligand | Target/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 | pH | Temp °C |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| DNA topoisomerase I (Topo I) (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet  | CHEMBL PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 2.08E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Chungnam National University Curated by ChEMBL | Assay Description Inhibitory activity against DNA topoisomerase-I obtained from Hela cells | J Med Chem 38: 1044-7 (1995) BindingDB Entry DOI: 10.7270/Q2610ZCB | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Histone-lysine N-methyltransferase SETD7 (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | PubMed | n/a | n/a | 2.16E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of human SET7 overexpressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by addition of SAM as substrate and bio... | Bioorg Med Chem 28: (2020) | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Sterol O-acyltransferase 1 (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 7.04E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
National Research Laboratory of Lipid Metabolism and Atherosclerosis Curated by ChEMBL | Assay Description Inhibition of human ACAT1 expressed in Hi5 cells | Bioorg Med Chem Lett 17: 1112-6 (2007) Article DOI: 10.1016/j.bmcl.2006.11.024 BindingDB Entry DOI: 10.7270/Q2H70FFW | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Neuraminidase (Influenza A virus (strain A/Brevig Mission/1/1918 ...) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB MMDB UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 3.41E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea Research Institute of Bioscience and Biotechnology Curated by ChEMBL | Assay Description Inhibition of recombinant influenza A virus H1N1 A/Bervig_Mission/1/18 sialidase activity using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid ... | Bioorg Med Chem 20: 1740-8 (2012) Article DOI: 10.1016/j.bmc.2012.01.011 BindingDB Entry DOI: 10.7270/Q2GB24J0 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Protein-tyrosine phosphatase 1B (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 2.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Inha University Curated by ChEMBL | Assay Description Inhibition of human PTPase 1B | Bioorg Med Chem Lett 14: 1923-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.079 BindingDB Entry DOI: 10.7270/Q2JS9R01 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Protein-tyrosine phosphatase 1 (Saccharomyces cerevisiae) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | KEGG UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 7.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Inha University Curated by ChEMBL | Assay Description Inhibitory activity against Saccharomyces cerevisiae Tyrosine phosphatase 1 | Bioorg Med Chem Lett 14: 1923-6 (2004) Article DOI: 10.1016/j.bmcl.2004.01.079 BindingDB Entry DOI: 10.7270/Q2JS9R01 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Pyruvate kinase PKLR (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 3.93E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Health Science Center Curated by ChEMBL | Assay Description Inhibition of recombinant human N-terminal His-tagged PKL expressed in Escherichia coli preincubated for 15 mins followed by PEP/NADH addition measur... | Eur J Med Chem 138: 343-352 (2017) Article DOI: 10.1016/j.ejmech.2017.06.064 BindingDB Entry DOI: 10.7270/Q23B62NM | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Pyruvate kinase (PKM2) (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.30E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Health Science Center Curated by ChEMBL | Assay Description Inhibition of recombinant human N-terminal His-tagged PKM1 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition ... | Eur J Med Chem 138: 343-352 (2017) Article DOI: 10.1016/j.ejmech.2017.06.064 BindingDB Entry DOI: 10.7270/Q23B62NM | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Pyruvate kinase (PKM2) (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 8.82E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Peking University Health Science Center Curated by ChEMBL | Assay Description Inhibition of recombinant human N-terminal His-tagged PKM2 expressed in Escherichia coli BL21 preincubated for 15 mins followed by PEP/NADH addition ... | Eur J Med Chem 138: 343-352 (2017) Article DOI: 10.1016/j.ejmech.2017.06.064 BindingDB Entry DOI: 10.7270/Q23B62NM | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Sortase A (SrtA) (Staphylococcus aureus) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 5.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Materia Medica Curated by ChEMBL | Assay Description Inhibition of Staphylococcus aureus SrtA deltaN24 mutant assessed as decrease in transpeptidation of IsdA (64 to 323 residues) incubated for 1.25 hrs... | Bioorg Med Chem Lett 28: 1864-1869 (2018) Article DOI: 10.1016/j.bmcl.2018.04.005 BindingDB Entry DOI: 10.7270/Q20C4Z7N | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Sortase A (SrtA) (Staphylococcus aureus) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 300 | n/a | n/a | n/a | n/a | n/a | n/a |
Shanghai Institute of Materia Medica Curated by ChEMBL | Assay Description Inhibition of Staphylococcus aureus SrtA deltaN24 mutant transpeptidation activity using abz-LPATG-dnp as substrate preincubated for 10 mins followed... | Bioorg Med Chem Lett 28: 1864-1869 (2018) Article DOI: 10.1016/j.bmcl.2018.04.005 BindingDB Entry DOI: 10.7270/Q20C4Z7N | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Pyruvate kinase (PKM2) (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
Guizhou Medical University Curated by ChEMBL | Assay Description Inhibition of recombinant human N-terminal His6/SUMO-tagged PKM2 expressed in Escherichia coli BL21 using PEP as substrate incubated for 30 mins in p... | Bioorg Med Chem Lett 27: 5404-5408 (2017) Article DOI: 10.1016/j.bmcl.2017.11.011 BindingDB Entry DOI: 10.7270/Q2V40XS7 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Pyruvate kinase (PKM2) (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Guizhou Medical University Curated by ChEMBL | Assay Description Inhibition of recombinant human N-terminal His6/SUMO-tagged PKM1 expressed in Escherichia coli BL21 using PEP as substrate incubated for 30 mins in p... | Bioorg Med Chem Lett 27: 5404-5408 (2017) Article DOI: 10.1016/j.bmcl.2017.11.011 BindingDB Entry DOI: 10.7270/Q2V40XS7 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| DNA topoisomerase II (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 7.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Guangxi University Curated by ChEMBL | Assay Description Inhibition of topoisomerase 2 in human MDA-MB-231 cells assessed as reduction in cell growth measured after 72 hrs by MTT assay | Bioorg Med Chem Lett 29: 1120-1126 (2019) Article DOI: 10.1016/j.bmcl.2019.02.026 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| DNA topoisomerase II (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.25E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Guangxi University Curated by ChEMBL | Assay Description Inhibition of topoisomerase 2 in human CNE1 cells assessed as reduction in cell growth measured after 72 hrs by MTT assay | Bioorg Med Chem Lett 29: 1120-1126 (2019) Article DOI: 10.1016/j.bmcl.2019.02.026 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| DNA topoisomerase II (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 6.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Guangxi University Curated by ChEMBL | Assay Description Inhibition of topoisomerase 2 in human HepG2 cells assessed as reduction in cell growth measured after 72 hrs by MTT assay | Bioorg Med Chem Lett 29: 1120-1126 (2019) Article DOI: 10.1016/j.bmcl.2019.02.026 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| DNA topoisomerase II (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 6.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Guangxi University Curated by ChEMBL | Assay Description Inhibition of topoisomerase 2 in human HeLa cells assessed as reduction in cell growth measured after 72 hrs by MTT assay | Bioorg Med Chem Lett 29: 1120-1126 (2019) Article DOI: 10.1016/j.bmcl.2019.02.026 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| DNA topoisomerase II (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.60E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Guangxi University Curated by ChEMBL | Assay Description Inhibition of topoisomerase 2 in human A549 cells assessed as reduction in cell growth measured after 72 hrs by MTT assay | Bioorg Med Chem Lett 29: 1120-1126 (2019) Article DOI: 10.1016/j.bmcl.2019.02.026 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| DNA topoisomerase II (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 5.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Guangxi University Curated by ChEMBL | Assay Description Inhibition of topoisomerase 2 in human MCF7 cells assessed as reduction in cell growth measured after 72 hrs by MTT assay | Bioorg Med Chem Lett 29: 1120-1126 (2019) Article DOI: 10.1016/j.bmcl.2019.02.026 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Dual specificity phosphatase Cdc25A (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 220 | n/a | n/a | n/a | n/a | n/a | n/a |
Montana State University Curated by ChEMBL | Assay Description Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay | Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111719 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Dual specificity phosphatase Cdc25B (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
Montana State University Curated by ChEMBL | Assay Description Inhibition of recombinant Cdc25B (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay | Eur J Med Chem 183: (2019) Article DOI: 10.1016/j.ejmech.2019.111719 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Epidermal growth factor receptor (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 139 | n/a | n/a | n/a | n/a | n/a | n/a |
Nanjing University Curated by ChEMBL | Assay Description Inhibition of C-terminal His-tagged N-terminal GST-tagged human EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 cells after 30 mins... | Bioorg Med Chem 27: (2019) Article DOI: 10.1016/j.bmc.2019.115153 | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
| Sterol O-acyltransferase 2 (Homo sapiens (Human)) | BDBM50033731 ((R)-5,8-dihydroxy-2-(1-hydroxy-4-methylpent-3-enyl...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Patents Similars | Article PubMed | n/a | n/a | 1.38E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
National Research Laboratory of Lipid Metabolism and Atherosclerosis Curated by ChEMBL | Assay Description Inhibition of human ACAT2 expressed in Hi5 cells | Bioorg Med Chem Lett 17: 1112-6 (2007) Article DOI: 10.1016/j.bmcl.2006.11.024 BindingDB Entry DOI: 10.7270/Q2H70FFW | |||||||||||
| More data for this Ligand-Target Pair | |||||||||||||
