BindingDB BDBM4078 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione::CHEMBL6246::ELLAGIC ACID::Elagic Acid::Ellagic acid (18)::Ellagic acid dihydrate::MLS000069632::SMR000058244::cid

BDBM4078 6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0^{4,16}.0^{11,15}]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione::CHEMBL6246::ELLAGIC ACID::Elagic Acid::Ellagic acid (18)::Ellagic acid dihydrate::MLS000069632::SMR000058244::cid_5281855

SMILES Oc1cc2c3c(oc(=O)c4cc(O)c(O)c(oc2=O)c34)c1O

InChI Key InChIKey=AFSDNFLWKVMVRB-UHFFFAOYSA-N

Data 24 KI 87 IC50 1 Kd 5 EC50 1 K_off 1 K_on

PDB links: 3 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 2 hits for monomerid = 4078

Heat shock 70 kDa protein 1A(Homo sapiens (Human))
Burnham Center For Chemical Genomics

Curated by PubChem BioAssay

BDBM4078(6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0...)

IC50: 760nMpH: 7.0 T: 2°CAssay Description:Burnham Center for Chemical Genomics (BCCG) Burnham Institute for Medical Research (San Diego, CA) NIH Molecular Libraries Screening Centers Network ...More data for this Ligand-Target Pair

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Heat shock 70 kDa protein 1A(Homo sapiens (Human))
Burnham Center For Chemical Genomics

Curated by PubChem BioAssay

BDBM4078(6,7,13,14-tetrahydroxy-2,9-dioxatetracyclo[6.6.2.0...)

IC50: >1.00E+5nMAssay Description:Sanford-Burnham Center for Chemical Genomics (SBCCG) Sanford-Burnham Medical Research Institute (San Diego, CA) NIH Molecular Libraries Screening Cen...More data for this Ligand-Target Pair

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CHEMBL DrugBank MCE
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Filter my 118 hits

Targets 87▿
- Polypeptide N-acetylgalactosaminyltransferase 2 5
- Amyloid-beta precursor protein 4
- Carbonic anhydrase 1 3
- G-protein coupled receptor 35 3
- Carbonic anhydrase 2 3
- Integrase 2
- Carbonic anhydrase 12 2
- Cysteine protease ATG4B 2
- DNA gyrase subunit A/B 2
- Heat shock 70 kDa protein 1A 2
- Carbonic anhydrase 13 2
- 5'-nucleotidase 2
- Acetylcholinesterase 2
- Macrophage migration inhibitory factor 2
- Dual specificity protein phosphatase 3 2
- Tyrosine-protein phosphatase non-receptor type 1 2
- Glutathione S-transferase P 2
- Aldo-keto reductase family 1 member B1 2
- Cruzipain 2
- Carbonic anhydrase 7 2
- Proto-oncogene tyrosine-protein kinase Src 2
- Carbonic anhydrase 9 2
- Casein kinase II subunit alpha 2
- Beta-secretase 1 1
- DNA primase 1
- Solute carrier family 22 member 6 1
- Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
- Receptor tyrosine-protein kinase erbB-2 1
- Cyclin-A1/Cyclin-A2/Cyclin-dependent kinase 2 1
- Angiopoietin-1 receptor 1
- cAMP-dependent protein kinase catalytic subunit alpha/beta/gamma 1
- Induced myeloid leukemia cell differentiation protein Mcl-1 1
- Dual specificity protein phosphatase 6 1
- Heat shock cognate 71 kDa protein 1
- Hepatocyte growth factor receptor 1
- Serine/threonine-protein kinase B-raf 1
- Cyclin-dependent kinase 4/G1/S-specific cyclin-D1 1
- DNA polymerase eta 1
- NUAK family SNF1-like kinase 1 1
- Glycogen synthase kinase-3 beta 1
- Receptor-type tyrosine-protein kinase FLT3 1
- Mitogen-activated protein kinase kinase kinase 8 1
- Sphingosine kinase 1 1
- Eukaryotic translation initiation factor 4 gamma 1 1
- M17 leucyl aminopeptidase 1
- RAC-alpha serine/threonine-protein kinase 1
- Proto-oncogene tyrosine-protein kinase receptor Ret 1
- Glutathione reductase, mitochondrial 1
- Carbonic anhydrase 6 1
- Angiotensin-converting enzyme 1
- Carbonic anhydrase 3 1
- Carbonic anhydrase 4 1
- Squalene monooxygenase 1
- Acetyl-CoA acetyltransferase/HMG-CoA reductase 1
- Carbonic anhydrase 14 1
- Insulin-like growth factor 1 receptor 1
- ALK tyrosine kinase receptor/Nucleophosmin 1
- Epidermal growth factor receptor 1
- Tyrosine-protein kinase SYK 1
- Mothers against decapentaplegic homolog 3 1
- Aldehyde oxidase 1 1
- Aurora kinase B 1
- Insulin receptor 1
- Vascular endothelial growth factor receptor 2 1
- Tyrosine-protein kinase Fgr 1
- Glutathione S-transferase 1
- Carbonic anhydrase 5A, mitochondrial 1
- DNA polymerase iota 1
- Vascular endothelial growth factor receptor 3 1
- Aurora kinase A 1
- Serine/threonine-protein kinase PLK1 1
- Inhibitor of nuclear factor kappa-B kinase subunit beta 1
- Serine/threonine-protein kinase PLK4 1
- Reverse transcriptase 1
- Amine oxidase [flavin-containing] A 1
- Guanyl-specific ribonuclease T1 1
- 2'-phosphotransferase 1
- Tyrosine-protein kinase CSK 1
- cAMP-dependent protein kinase catalytic subunit alpha 1
- Tyrosine-protein kinase Lyn 1
- Carbonic anhydrase 5B, mitochondrial 1
- Focal adhesion kinase 1 1
- Ectonucleoside triphosphate diphosphohydrolase 1 1
- Ephrin type-B receptor 4 1
- Bifunctional epoxide hydrolase 2 1
- Platelet-derived growth factor receptor beta 1
- ELAV-like protein 3 1
Publications 48▿
- Bioorg Med Chem 20: 2282-9 (2012) 22
- Bioorg Med Chem 18: 2159-64 (2010) 12
- J Med Chem 49: 2363-6 (2006) 10
- Bioorg Med Chem 21: 1539-43 (2013) 6
- Bioorg Med Chem 27: 3372-3382 (2019) 5
- Eur J Med Chem 183: (2019) 4
- Bioorg Chem 72: 293-300 (2017) 3
- Bioorg Med Chem Lett 34: (2021) 3
- ACS Med Chem Lett 3: 165-169 (2012) 3
- Antimicrob Agents Chemother 53: 622-30 (2009) 3
- J Med Chem 51: 2502-11 (2008) 2
- J Med Chem 61: 8104-8119 (2018) 2
- Chem Biol Drug Des 75: 515-20 (2010) 2
- J Med Chem 37: 2224-31 (1994) 2
- Bioorg Med Chem 68: (2022) 2
- J Med Chem 59: 9321-9336 (2016) 2
- PubChem Bioassay (2009) 1
- J Nat Prod 51: 357-359 (1988) 1
- J Nat Prod 64: 1010-4 (2001) 1
- Bioorg Chem 64: 74-84 (2016) 1
- Bioorg Med Chem 20: 1251-8 (2012) 1
- Eur J Med Chem 178: 648-666 (2019) 1
- Eur J Med Chem 181: (2019) 1
- Eur J Med Chem 42: 1159-68 (2007) 1
- PubChem Bioassay (2009) 1
- J Med Chem 60: 8257-8267 (2017) 1
- Bioorg Med Chem Lett 8: 97-100 (1998) 1
- Eur J Med Chem 123: 631-638 (2016) 1
- PubChem Bioassay (2009) 1
- PubChem Bioassay (2009) 1
- PubChem Bioassay (2009) 1
- PubChem Bioassay (2007) 1
- J Enzyme Inhib Med Chem 25: 854-62 (2010) 1
- J Med Chem 43: 2100-14 (2000) 1
- PubChem Bioassay (2008) 1
- Biochemistry 52: 6905-10 (2013) 1
- Bioorg Med Chem Lett 24: 1895-900 (2014) 1
- PubChem Bioassay (2008) 1
- Bioorg Med Chem Lett 19: 2920-3 (2009) 1
- Drug Metab Dispos 33: 1097-100 (2005) 1
- PubChem Bioassay (2008) 1
- PubChem Bioassay (2007) 1
- PubChem Bioassay (2008) 1
- Bioorg Med Chem 28: (2020) 1
- PubChem Bioassay (2009) 1
- Bioorg Med Chem Lett 24: 2945-8 (2014) 1
- J Nat Prod 54: 143-54 1
- PubChem Bioassay (2009) 1
Institutions 39▿
- Westf£Lische Wilhelms-Universit£T M£Nster 22
- Universit£ 12
- Università 10
- Griffith University 6
- Burnham Center For Chemical Genomics 5
- Shanghai Jiao Tong University 5
- TBA 4
- University Of Genoa 4
- Catholic University of Daegu 3
- Justus-Liebig-University 3
- Emory University 3
- Ningxia Medical University 3
- University Of Connecticut Health Center 2
- Yale University 2
- Srmlsc 2
- Pfizer 2
- University Of California San Francisco 2
- Muroran Institute Of Technology 2
- The Scripps Research Institute Molecular Screening Center 2
- Ataturk University 2
- University Of Shizuoka 1
- University of Zimbabwe 1
- University of Michigan 1
- Medical University Of South Carolina 1
- Osaka Prefecture University 1
- University Of Illinois 1
- King'S College London 1
- China Pharmaceutical University 1
- University Of Antwerp 1
- Chungnam National University 1
- University Of California 1
- Kyungpook National University 1
- Institute Of Advanced Chemistry Of Catalonia 1
- K.L.E.S. College Of Pharmacy 1
- University of Pavia 1
- Kangwon National University 1
- Sanford-Burnham Center For Chemical Genomics 1
- R. W. Johnson Pharmaceutical Research Institute 1
- Kermanshah University of Medical Sciences 1
Affinity: 1.7 to 5.0E+6 nM▿
- Ki 24
- IC50 87
- Kd 1
- EC50 5
- Affinity ≤ nM
Xtal structures: 1
Docked structures: 0
Catalog Cmpds: 1