BDBM50216277 4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-diyl)bis(2-methoxyphenol)::8-beta,8'-alpha-dimethyl-7-alpha,7'-beta-bis(3-methoxy-4-hydroxy-phenyl)cyclobutane::CHEMBL228274::endiandrin A
SMILES: COc1cc(ccc1O)[C@@H]1[C@@H](C)[C@H](C)[C@H]1c1ccc(O)c(OC)c1
InChI Key: InChIKey=QDBUCXMBHJMGCN-HIGYNYDNSA-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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beta-Carbonic Anhydrase (Candida albicans (Yeast)) | BDBM50216277 (4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-di...) | PDB KEGG UniProtKB/SwissProt GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 730 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Griffith University Curated by ChEMBL | Assay Description Inhibition of Candida albicans recombinant Nce103 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay | J Med Chem 54: 1682-92 (2011) Article DOI: 10.1021/jm1013242 BindingDB Entry DOI: 10.7270/Q2NV9JJB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carbonic Anhydrase 2 (Can2) (Cryptococcus neoformans var. grubii (Filobasidiell...) | BDBM50216277 (4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-di...) | PDB MMDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 770 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Griffith University Curated by ChEMBL | Assay Description Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay | J Med Chem 54: 1682-92 (2011) Article DOI: 10.1021/jm1013242 BindingDB Entry DOI: 10.7270/Q2NV9JJB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carbonic Anhydrase (mtCA 1) (Mycobacterium tuberculosis) | BDBM50216277 (4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-di...) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 820 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Griffith University Curated by ChEMBL | Assay Description Inhibition of Mycobacterium tuberculosis recombinant Rv1284 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay | J Med Chem 54: 1682-92 (2011) Article DOI: 10.1021/jm1013242 BindingDB Entry DOI: 10.7270/Q2NV9JJB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) (Mycobacterium tuberculosis) | BDBM50216277 (4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-di...) | KEGG UniProtKB/TrEMBL GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 8.92E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Griffith University Curated by ChEMBL | Assay Description Inhibition of Mycobacterium tuberculosis recombinant Rv3273 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay | J Med Chem 54: 1682-92 (2011) Article DOI: 10.1021/jm1013242 BindingDB Entry DOI: 10.7270/Q2NV9JJB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Carbonic anhydrase 2 (Homo sapiens (Human)) | BDBM50216277 (4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-di...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 1.17E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Griffith University Curated by ChEMBL | Assay Description Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay | J Med Chem 54: 1682-92 (2011) Article DOI: 10.1021/jm1013242 BindingDB Entry DOI: 10.7270/Q2NV9JJB | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (docked) | ||||||||||||
Carbonic anhydrase 1 (Homo sapiens (Human)) | BDBM50216277 (4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-di...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | 3.68E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Griffith University Curated by ChEMBL | Assay Description Inhibition of human recombinant alpha-carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay | J Med Chem 54: 1682-92 (2011) Article DOI: 10.1021/jm1013242 BindingDB Entry DOI: 10.7270/Q2NV9JJB | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Glucocorticoid receptor (Homo sapiens (Human)) | BDBM50216277 (4,4'-((1R,2R,3S,4S)-3,4-dimethylcyclobutane-1,2-di...) | PDB KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 900 | n/a | n/a | n/a | n/a | n/a | n/a |
Griffith University Curated by ChEMBL | Assay Description Binding affinity to glucocorticoid receptor by GR binding assay | J Nat Prod 70: 1118-21 (2007) Article DOI: 10.1021/np070073x BindingDB Entry DOI: 10.7270/Q2Z60NSJ | |||||||||||
More data for this Ligand-Target Pair |