BindingDB

null

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

InChI Key InChIKey=AFSDNFLWKVMVRB-UHFFFAOYSA-N

PDB links: 3 PDB IDs match this monomer.

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 6 hits for monomerid = 4078

Carbonic anhydrase 13(Homo sapiens (Human))
Griffith University

Curated by ChEMBL

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

Ki: 4.24E+3nMAssay Description:Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assayMore data for this Ligand-Target Pair

PDB
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BindingDB Entry DOI: 10.7270/Q2S75HNSPubMed

Carbonic anhydrase 12(Homo sapiens (Human))
Griffith University

Curated by ChEMBL

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

Ki: 8.15E+3nMAssay Description:Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydration stopped-flow assayMore data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
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BindingDB Entry DOI: 10.7270/Q2S75HNSPubMed

Carbonic anhydrase 7(Homo sapiens (Human))
Griffith University

Curated by ChEMBL

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

Ki: 8.79E+3nMAssay Description:Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration stopped-flow assayMore data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar

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BindingDB Entry DOI: 10.7270/Q2S75HNSPubMed

Carbonic anhydrase 1(Homo sapiens (Human))
Griffith University

Curated by ChEMBL

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

Ki: 6.82E+4nMAssay Description:Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration stopped-flow assayMore data for this Ligand-Target Pair

PDB MMDB NCI pathway Reactome pathway KEGG
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BindingDB Entry DOI: 10.7270/Q2S75HNSPubMed

Carbonic anhydrase 9(Homo sapiens (Human))
Griffith University

Curated by ChEMBL

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

Ki: 7.98E+4nMAssay Description:Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration stopped-flow assayMore data for this Ligand-Target Pair

PDB MMDB NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar

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BindingDB Entry DOI: 10.7270/Q2S75HNSPubMed

Carbonic anhydrase 2(Homo sapiens (Human))
Griffith University

Curated by ChEMBL

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

Ki: >1.00E+5nMAssay Description:Inhibition of human carbonic anhydrase 2 preincubated for 6 hrs by CO2 hydration stopped-flow assayMore data for this Ligand-Target Pair

PDB MMDB Reactome pathway KEGG
UniProtKB/SwissProt
B.MOAD DrugBank antibodypedia GoogleScholar

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BindingDB Entry DOI: 10.7270/Q2S75HNSPubMed

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 45 ▿
- 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
- 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
- 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
- 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 36 ▿
- [Westf£lische Wilhelms-Universit£t M£nster] 22
- [Universit£ degli Studi di Firenze] 12
- [Università di Padova] 10
- [Griffith University] 6
- [Burnham Center for Chemical Genomics, Shanghai Jiao Tong University] 5
- [Burnham Center for Chemical Genomics, Shanghai Jiao Tong University] 5
- [TBA, University of Genoa] 4
- [TBA, University of Genoa] 4
- [Emory University Molecular Libraries Screening Center, Catholic University of Daegu, Justus-Liebig-University] 3
- [Emory University Molecular Libraries Screening Center, Catholic University of Daegu, Justus-Liebig-University] 3
- [Emory University Molecular Libraries Screening Center, Catholic University of Daegu, Justus-Liebig-University] 3
- [University of Connecticut Health Center, Yale University, Pfizer, SRMLSC, University of California San Francisco, The Scripps Research Institute Molecular Screening Center, Ataturk University] 2
- [University of Connecticut Health Center, Yale University, Pfizer, SRMLSC, University of California San Francisco, The Scripps Research Institute Molecular Screening Center, Ataturk University] 2
- [University of Connecticut Health Center, Yale University, Pfizer, SRMLSC, University of California San Francisco, The Scripps Research Institute Molecular Screening Center, Ataturk University] 2
- [University of Connecticut Health Center, Yale University, Pfizer, SRMLSC, University of California San Francisco, The Scripps Research Institute Molecular Screening Center, Ataturk University] 2
- [University of Connecticut Health Center, Yale University, Pfizer, SRMLSC, University of California San Francisco, The Scripps Research Institute Molecular Screening Center, Ataturk University] 2
- [University of Connecticut Health Center, Yale University, Pfizer, SRMLSC, University of California San Francisco, The Scripps Research Institute Molecular Screening Center, Ataturk University] 2
- [University of Connecticut Health Center, Yale University, Pfizer, SRMLSC, University of California San Francisco, The Scripps Research Institute Molecular Screening Center, Ataturk University] 2
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 1
- [University of Zimbabwe, University of Michigan, Osaka Prefecture University, Medical University of South Carolina, China Pharmaceutical University, King's College London, Chungnam National University, University of California, Kyungpook National University, University of Pavia, University of Shizuoka, University of Antwerp, R.W. Johnson Pharmaceutical Research Institute, Sanford-Burnham Center for Chemical Genomics, K.L.E.S. College of Pharmacy, University of Illinois, Kermanshah University of Medical Sciences, Institute of Advanced Chemistry of Catalonia] 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