BDBM81348 β-Lapachone (A3)::R115 (Reactive Blue 2)::beta-Lapachone
SMILES: CC1(C)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChI Key: InChIKey=QZPQTZZNNJUOLS-UHFFFAOYSA-N
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 |
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Indoleamine 2,3-dioxygenase (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
SIB Swiss Institute of Bioinformatics Curated by ChEMBL | Assay Description Noncompetitive inhibition of human recombinant IDO1 expressed in Escherichia coli by Michaelis-Menton nonlinear regression plot analysis in presence ... | J Med Chem 58: 9421-37 (2015) Article DOI: 10.1021/acs.jmedchem.5b00326 BindingDB Entry DOI: 10.7270/Q28K7D3X | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Indoleamine 2,3-dioxygenase (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | 100 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a | |
TBA | Citation and Details | ||||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carboxylesterase 2 (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | NCI pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | PubMed | 109 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital Curated by ChEMBL | Assay Description Inhibition of human intestinal CES2 expressed in baculovirus infected sf9 cells using o-nitrophenyl acetate as substrate monitored at 15 secs interva... | J Med Chem 60: 1568-1579 (2017) BindingDB Entry DOI: 10.7270/Q2FF3VMP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Acyl-CoA: cholesterol acyltransferase (ACAT) (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | PubMed | 1.22E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
St. Jude Children's Research Hospital Curated by ChEMBL | Assay Description Inhibition of human liver CES1 expressed in baculovirus infected sf9 cells using oseltamivir as substrate | J Med Chem 60: 1568-1579 (2017) BindingDB Entry DOI: 10.7270/Q2FF3VMP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Histone Lysine Demethylase (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | 3.55E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen Curated by ChEMBL | Assay Description Non-competitive inhibition of JMJD2E relative to alpha-ketoglutarate | Bioorg Med Chem 19: 3625-36 (2011) Article DOI: 10.1016/j.bmc.2011.01.046 BindingDB Entry DOI: 10.7270/Q23X870S | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Federal University of Minas Gerais Curated by ChEMBL | Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days in presence of NQO1 inhibitor ... | Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 3.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Federal University of Minas Gerais Curated by ChEMBL | Assay Description Activation of NQO1 in human A549 cells assessed as decrease in cell survival incubated for 2 hrs measured after 7 days by Hoechst 33258 staining base... | Eur J Med Chem 122: 1-16 (2016) Article DOI: 10.1016/j.ejmech.2016.06.019 BindingDB Entry DOI: 10.7270/Q2NV9M74 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
NAD(P)H dehydrogenase [quinone] 1 (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University Curated by ChEMBL | Assay Description Inhibitory concentration required for antagonistic activity at Metabotropic glutamate receptor 2 | Eur J Med Chem 129: 27-40 (2017) Article DOI: 10.1016/j.ejmech.2017.02.004 BindingDB Entry DOI: 10.7270/Q24170BB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Cytochrome P450 Reductase (CPR) (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 1.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University Curated by ChEMBL | Assay Description Substrate activity at CPR in human L02 cells assessed as CPR-mediated one-electron reduction of compound by measuring cell growth inhibition treated ... | Eur J Med Chem 129: 27-40 (2017) Article DOI: 10.1016/j.ejmech.2017.02.004 BindingDB Entry DOI: 10.7270/Q24170BB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Replicase polyprotein 1ab (2019-nCoV) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 1.33E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
National Institutes of Health | Assay Description The 3CLpro enzyme assay was developed in 384-well black, medium binding microplates (Greiner Bio-One, Monroe, NC, USA) with a total volume of 20 _... | bioRxiv (2020) Article DOI: 10.1101/2020.07.17.207019 BindingDB Entry DOI: 10.7270/Q20G3NJM | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Thiosulfate sulfurtransferase (Homo sapiens) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 120 | n/a | n/a | n/a | n/a | n/a | n/a |
Indiana University School of Medicine Curated by ChEMBL | Assay Description Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric ... | Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
10 kDa chaperonin (Escherichia coli) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 590 | n/a | n/a | n/a | n/a | n/a | n/a |
Indiana University School of Medicine Curated by ChEMBL | Assay Description Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed ... | Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
10 kDa chaperonin (Escherichia coli) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Indiana University School of Medicine Curated by ChEMBL | Assay Description Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed a... | Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
HSP60/HSP10 (Homo sapiens) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Indiana University School of Medicine Curated by ChEMBL | Assay Description Inhibition of human N-terminal octa-His-tagged HSP60 expressed in Escherichia coli Rosetta(DE3) pLysS/human HSP10 expressed in Escherichia coli Roset... | Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
60 kDa chaperonin (Escherichia coli) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | >2.50E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Indiana University School of Medicine Curated by ChEMBL | Assay Description Inhibition of ATPase activity of Escherichia coli GroEL expressed in Escherichia coliDH5alpha incubated for 60 mins using ATP by spectrometric analys... | Bioorg Med Chem Lett 29: 1106-1112 (2019) Article DOI: 10.1016/j.bmcl.2019.02.028 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Indoleamine 2,3-dioxygenase (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 440 | n/a | n/a | n/a | n/a | n/a | n/a |
SIB Swiss Institute of Bioinformatics Curated by ChEMBL | Assay Description Inhibition of purified human recombinant IDO1 expressed in Escherichia coli assessed as reduction in kynurenine production incubated up to 90 mins us... | J Med Chem 62: 8784-8795 (2019) Article DOI: 10.1021/acs.jmedchem.9b00942 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Indoleamine 2,3-dioxygenase (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
SIB Swiss Institute of Bioinformatics Curated by ChEMBL | Assay Description Inhibition of IDO1 in IFNgamma-induced human HeLa cells incubated for 5 hrs by Ehrlich's reagent based assay | J Med Chem 62: 8784-8795 (2019) Article DOI: 10.1021/acs.jmedchem.9b00942 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Indoleamine 2,3-dioxygenase (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 440 | n/a | n/a | n/a | n/a | n/a | n/a |
SIB Swiss Institute of Bioinformatics Curated by ChEMBL | Assay Description Inhibition of purified human recombinant IDO1 expressed in Escherichia coli assessed as reduction in kynurenine production incubated up to 90 mins us... | J Med Chem 62: 8784-8795 (2019) Article DOI: 10.1021/acs.jmedchem.9b00942 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Indoleamine 2,3-dioxygenase (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 1.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
SIB Swiss Institute of Bioinformatics Curated by ChEMBL | Assay Description Inhibition of IDO1 in IFNgamma-induced human HeLa cells incubated for 5 hrs by Ehrlich's reagent based assay | J Med Chem 62: 8784-8795 (2019) Article DOI: 10.1021/acs.jmedchem.9b00942 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Replicase polyprotein 1ab (2019-nCoV) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | n/a | n/a | 1.33E+4 | n/a | n/a | n/a | n/a | n/a | n/a | |
TBA | Citation and Details | ||||||||||||
More data for this Ligand-Target Pair | |||||||||||||
MALT lymphoma-associated translocation (MALT1) (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | PubMed | n/a | n/a | 1.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Basic Science (IBS) Curated by ChEMBL | Assay Description Inhibition of MALT1 in human Jurkat cell lysate preincubated for 2 hrs followed by addition of 25 uM Ac-LRSR-AMC substrate for 3 hrs by fluorescence ... | J Med Chem 58: 8491-502 (2015) BindingDB Entry DOI: 10.7270/Q2PZ5BN1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
MALT lymphoma-associated translocation (MALT1) (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB UniProtKB/SwissProt GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | PubMed | n/a | n/a | 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Institute of Basic Science (IBS) Curated by ChEMBL | Assay Description Inhibition of His-tagged human MALT1 (catalytic domain-339-719 aa) by fluorescence based assay using 25 uM Ac-LRSR-AMC as substrate | J Med Chem 58: 8491-502 (2015) BindingDB Entry DOI: 10.7270/Q2PZ5BN1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Histone Lysine Demethylase (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 3.00E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Copenhagen Curated by ChEMBL | Assay Description Inhibition of JMJD2E | Bioorg Med Chem 19: 3625-36 (2011) Article DOI: 10.1016/j.bmc.2011.01.046 BindingDB Entry DOI: 10.7270/Q23X870S | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Caspase-1 (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 1.69E+3 | n/a | n/a | n/a | n/a | 7.5 | 25 |
DePaul University | Assay Description All assays were performed at 100 µL total volume in triplicate and monitored for 60 minutes at room temperature in a 96-well plate format in HEPES Bu... | Chem Biol Drug Des 86: 1049-54 (2015) Article DOI: 10.1111/cbdd.12572 BindingDB Entry DOI: 10.7270/Q2XK8D9W | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
tyrosyl-DNA phosphodiesterase 2 (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 970 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Manchester Curated by ChEMBL | Assay Description Inhibition of TDP2 (unknown origin) using 4-nitrophenyl phenylphosphonate as substrate after 60 mins | J Med Chem 56: 6352-70 (2013) Article DOI: 10.1021/jm400568p BindingDB Entry DOI: 10.7270/Q2N017ZB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Protein-glutamine gamma-glutamyltransferase 2 (TG2) (Homo sapiens (Human)) | BDBM81348 (β-Lapachone (A3) | Beta lapachone | R115 (Rea...) | PDB MMDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE KEGG PC cid PC sid UniChem Patents | Article PubMed | n/a | n/a | 1.80E+3 | n/a | n/a | n/a | n/a | n/a | 37 |
Duke University Medical Center | Assay Description In order to eliminated fluorescence interference, chemicals were subjected to a secondary screening using colorimetric BP incorporation assay. TGase... | Chem Biol 15: 969-78 (2008) Article DOI: 10.1016/j.chembiol.2008.07.015 BindingDB Entry DOI: 10.7270/Q2DR2SZR | |||||||||||
More data for this Ligand-Target Pair |