BDBM50442880 4-Epi-Hederagenin::HEDERAGENIN::Hederagenin
SMILES: [H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(CO)[C@]3([H])CC[C@@]12C)C(O)=O
InChI Key: InChIKey=PGOYMURMZNDHNS-MYPRUECHSA-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 |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Solute carrier organic anion transporter family member 1B3 (OATP1B3) (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | 680 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
KU Leuven Curated by ChEMBL | Assay Description Ki values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells | Mol Pharmacol 83: 1257-67 (2013) Article DOI: 10.1124/mol.112.084152 BindingDB Entry DOI: 10.7270/Q2TB18BP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Solute carrier organic anion transporter family member 1B1 (OATP1B1) (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | 2.11E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
KU Leuven Curated by ChEMBL | Assay Description Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells | Mol Pharmacol 83: 1257-67 (2013) Article DOI: 10.1124/mol.112.084152 BindingDB Entry DOI: 10.7270/Q2TB18BP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Coagulation factor VII/tissue factor (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 0.221 | n/a | n/a | n/a | n/a | n/a | n/a |
China Pharmaceutical University Curated by ChEMBL | Assay Description Inhibition of LPS-induced tissue factor procoagulant activity in human THP1 cells preincubated for 1 hr followed by LPS addition measured after 5 hrs... | Bioorg Med Chem Lett 27: 1026-1030 (2017) Article DOI: 10.1016/j.bmcl.2016.12.066 BindingDB Entry DOI: 10.7270/Q2B27XJD | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
15-Lipoxygenase-2 (15-LOX-2) (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Osaka University Curated by ChEMBL | Assay Description Inhibition of human recombinant N-terminal His-tagged 15-LOX2 expressed in Escherichia coli using arachidonic acid as substrate preincubated for 5 mi... | J Nat Prod 82: 3311-3320 (2019) Article DOI: 10.1021/acs.jnatprod.9b00538 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
5-lipoxygenase/FLAP (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Osaka University Curated by ChEMBL | Assay Description Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as su... | J Nat Prod 82: 3311-3320 (2019) Article DOI: 10.1021/acs.jnatprod.9b00538 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
15-Lipoxygenase-2 (15-LOX-2) (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | PDB Reactome pathway KEGG UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Osaka University Curated by ChEMBL | Assay Description Inhibition of human recombinant N-terminal His-tagged 15-LOX2 expressed in Escherichia coli using arachidonic acid as substrate preincubated for 5 mi... | J Nat Prod 82: 3311-3320 (2019) Article DOI: 10.1021/acs.jnatprod.9b00538 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
5-lipoxygenase/FLAP (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Osaka University Curated by ChEMBL | Assay Description Inhibition of human recombinant 5-LOX expressed in insect cells assessed as decrease in production of 5-HPETE and 5-HETE using arachidonic acid as su... | J Nat Prod 82: 3311-3320 (2019) Article DOI: 10.1021/acs.jnatprod.9b00538 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Epidermal growth factor receptor (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Soochow University Curated by ChEMBL | Assay Description Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR L858R/T790M/C797S mutant (668 to 1210 residues) expressed in a Bacu... | J Nat Prod 82: 3065-3073 (2019) Article DOI: 10.1021/acs.jnatprod.9b00659 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Epidermal growth factor receptor (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Soochow University Curated by ChEMBL | Assay Description Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR L858R/T790M/C797S mutant (668 to 1210 residues) expressed in a Bacu... | J Nat Prod 82: 3065-3073 (2019) Article DOI: 10.1021/acs.jnatprod.9b00659 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Epidermal growth factor receptor (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Soochow University Curated by ChEMBL | Assay Description Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell... | J Nat Prod 82: 3065-3073 (2019) Article DOI: 10.1021/acs.jnatprod.9b00659 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Epidermal growth factor receptor (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Soochow University Curated by ChEMBL | Assay Description Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR L858R/T790M double mutant (668 to 1210 residues) expressed in a Bac... | J Nat Prod 82: 3065-3073 (2019) Article DOI: 10.1021/acs.jnatprod.9b00659 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Epidermal growth factor receptor (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Soochow University Curated by ChEMBL | Assay Description Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell... | J Nat Prod 82: 3065-3073 (2019) Article DOI: 10.1021/acs.jnatprod.9b00659 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Epidermal growth factor receptor (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | >2.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Soochow University Curated by ChEMBL | Assay Description Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR L858R/T790M double mutant (668 to 1210 residues) expressed in a Bac... | J Nat Prod 82: 3065-3073 (2019) Article DOI: 10.1021/acs.jnatprod.9b00659 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Solute carrier organic anion transporter family member 1B3 (OATP1B3) (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 891 | n/a | n/a | n/a | n/a | n/a | n/a |
KU Leuven Curated by ChEMBL | Assay Description pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B3-transfected CHO cells | Mol Pharmacol 83: 1257-67 (2013) Article DOI: 10.1124/mol.112.084152 BindingDB Entry DOI: 10.7270/Q2TB18BP | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Solute carrier organic anion transporter family member 1B1 (OATP1B1) (Homo sapiens (Human)) | BDBM50442880 (4-Epi-Hederagenin | HEDERAGENIN | Hederagenin) | UniProtKB/SwissProt UniProtKB/TrEMBL antibodypedia GoogleScholar AffyNet | Purchase MCE PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 3.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
KU Leuven Curated by ChEMBL | Assay Description pIC50 values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells | Mol Pharmacol 83: 1257-67 (2013) Article DOI: 10.1124/mol.112.084152 BindingDB Entry DOI: 10.7270/Q2TB18BP | |||||||||||
More data for this Ligand-Target Pair |