BDBM50056908 (1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl)-acryloyloxy]-1,5-dihydroxy-cyclohexanecarboxylic acid::(1R,3R,4S,5R)-3,4-bis(3-(3,4-dihydroxyphenyl)acryloyloxy)-1,5-dihydroxycyclohexanecarboxylic acid::3,4-di-O-caffeoylquinicacid::4,5-di-O-caffeoylquinic acid::CHEMBL177126::NSC-649410
SMILES: O[C@@H]1C[C@@](O)(C[C@@H](OC(=O)\C=C\c2ccc(O)c(O)c2)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O
InChI Key: InChIKey=UFCLZKMFXSILNL-RVXRWRFUSA-N
Data: 16 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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute Curated by ChEMBL | Assay Description Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 2 | J Med Chem 40: 942-51 (1997) Article DOI: 10.1021/jm960759e BindingDB Entry DOI: 10.7270/Q2NK3FPV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Beta amyloid A4 protein (Homo sapiens (Human)) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Tsukuba Curated by ChEMBL | Assay Description Inhibition of human amyloid beta (1 to 42) aggregation after 24 hrs by thioflavin-T fluorescence assay | Bioorg Med Chem 20: 5844-9 (2012) Article DOI: 10.1016/j.bmc.2012.08.001 BindingDB Entry DOI: 10.7270/Q2M048BH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 600 | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute Curated by ChEMBL | Assay Description Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1 | J Med Chem 40: 942-51 (1997) Article DOI: 10.1021/jm960759e BindingDB Entry DOI: 10.7270/Q2NK3FPV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 2 integrase (Human immunodeficiency virus 2) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute Curated by ChEMBL | Assay Description Inhibitory concentration of compound against strand transfer of HIV-2 integrase | J Med Chem 40: 942-51 (1997) Article DOI: 10.1021/jm960759e BindingDB Entry DOI: 10.7270/Q2NK3FPV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 700 | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute Curated by ChEMBL | Assay Description Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 2 | J Med Chem 40: 942-51 (1997) Article DOI: 10.1021/jm960759e BindingDB Entry DOI: 10.7270/Q2NK3FPV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 2 integrase (Human immunodeficiency virus 2) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 500 | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute Curated by ChEMBL | Assay Description Inhibitory concentration of compound against 3'-processing of HIV-2 integrase | J Med Chem 40: 942-51 (1997) Article DOI: 10.1021/jm960759e BindingDB Entry DOI: 10.7270/Q2NK3FPV | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 790 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California Curated by ChEMBL | Assay Description Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing | J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 250 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California Curated by ChEMBL | Assay Description Inhibition of HIV-1 integrase, under 1 uM for the 3''-preprocessing | J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 460 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California Curated by ChEMBL | Assay Description Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer | J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 540 | n/a | n/a | n/a | n/a | n/a | n/a |
University of California Curated by ChEMBL | Assay Description Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer | J Med Chem 43: 2100-14 (2000) BindingDB Entry DOI: 10.7270/Q27D2VTS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Aldose reductase (Rattus norvegicus) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 2.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
Korean Institute of Oriental Medicine (KIOM) Curated by ChEMBL | Assay Description Inhibition of Sprague-Dawley rat lens aldose reductase | J Nat Prod 75: 267-70 (2012) Article DOI: 10.1021/np200646e BindingDB Entry DOI: 10.7270/Q2XS5WCH | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Protein-tyrosine phosphatase 1B (Homo sapiens (Human)) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 5.94E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of PTP1B (unknown origin) | Bioorg Med Chem Lett 28: 1194-1197 (2018) Article DOI: 10.1016/j.bmcl.2018.02.052 BindingDB Entry DOI: 10.7270/Q20Z75V6 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydroorotate dehydrogenase (fumarate) (Leishmania major) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 7.32E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of S£o Paulo Curated by ChEMBL | Assay Description Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expressed in Escherichia coli BL21(DE3) cells using DHO as substrate measured... | Eur J Med Chem 157: 852-866 (2018) Article DOI: 10.1016/j.ejmech.2018.08.033 BindingDB Entry DOI: 10.7270/Q2FJ2KFS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Dihydroorotate dehydrogenase (fumarate) (Leishmania major) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | PDB UniProtKB/TrEMBL GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 7.94E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of S£o Paulo Curated by ChEMBL | Assay Description Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expressed in Escherichia coli BL21(DE3) cells using DHO as substrate measured... | Eur J Med Chem 157: 852-866 (2018) Article DOI: 10.1016/j.ejmech.2018.08.033 BindingDB Entry DOI: 10.7270/Q2FJ2KFS | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Integrase (Human immunodeficiency virus 1) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | PDB UniProtKB/TrEMBL B.MOAD GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.04E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Korea Institute of Science and Technology Curated by ChEMBL | Assay Description Inhibition of HIV1 recombinant integrase expressed in Escherichia coli | J Nat Prod 69: 600-3 (2006) Article DOI: 10.1021/np050447r BindingDB Entry DOI: 10.7270/Q24F1THC | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Human immunodeficiency virus type 1 integrase (Human immunodeficiency virus 1) | BDBM50056908 ((1R,3R,4S,5R)-3,4-Bis-[(E)-3-(3,4-dihydroxy-phenyl...) | PDB MMDB UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet | Purchase CHEMBL PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
National Cancer Institute Curated by ChEMBL | Assay Description Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1 | J Med Chem 40: 942-51 (1997) Article DOI: 10.1021/jm960759e BindingDB Entry DOI: 10.7270/Q2NK3FPV | |||||||||||
More data for this Ligand-Target Pair |