BDBM50350790 BUPIVACAINE HYDROCHLORIDE::Bupivacaine::SAMPL3, G1
SMILES: CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C
InChI Key: InChIKey=LEBVLXFERQHONN-UHFFFAOYSA-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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Twik-RElated Potassium (K+) channel 1 (TREK1) (Homo sapiens (Human)) | BDBM50350790 (BUPIVACAINE HYDROCHLORIDE | Bupivacaine | SAMPL3, ...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | n/a | n/a | 1.13E+5 | n/a | n/a | 7.3 | 22 |
Korea Institute of Science and Technology | Assay Description The hTREK1 stable cell lines were seeded at a density of 10 000 cells/well in a 12-well plate. Whole-cell membrane currents were amplified using the ... | Chem Biol Drug Des 88: 807-819 (2016) Article DOI: 10.1111/cbdd.12810 BindingDB Entry DOI: 10.7270/Q2S181B1 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human)) | BDBM50350790 (BUPIVACAINE HYDROCHLORIDE | Bupivacaine | SAMPL3, ...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 3.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Geneva Curated by ChEMBL | Assay Description Inhibition of wild-type human ERG channel expressed in HEK293 cells assessed as blockade of potassium tail current by whole-cell patch clamp techniqu... | Eur J Med Chem 46: 3486-98 (2011) Article DOI: 10.1016/j.ejmech.2011.05.015 BindingDB Entry DOI: 10.7270/Q2TD9XQ6 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Potassium voltage-gated channel subfamily H member 2 (Homo sapiens (Human)) | BDBM50350790 (BUPIVACAINE HYDROCHLORIDE | Bupivacaine | SAMPL3, ...) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 2.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Geneva Curated by ChEMBL | Assay Description Inhibition of wild-type human ERG channel expressed in CHO cells by whole-cell patch clamp technique | Eur J Med Chem 46: 3486-98 (2011) Article DOI: 10.1016/j.ejmech.2011.05.015 BindingDB Entry DOI: 10.7270/Q2TD9XQ6 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Sodium channel protein type I I alpha subunit (Homo sapiens (Human)) | BDBM50350790 (BUPIVACAINE HYDROCHLORIDE | Bupivacaine | SAMPL3, ...) | PDB KEGG UniProtKB/SwissProt antibodypedia antibodypedia antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 5.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA Curated by ChEMBL | Assay Description Inhibition of binding of Batrachotoxinin [3H]BTX-B to high affinity sites on voltage dependent sodium channels in a vesicular preparation from guinea... | J Med Chem 28: 381-8 (1985) BindingDB Entry DOI: 10.7270/Q2Z321T8 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Bile salt export pump (Homo sapiens (Human)) | BDBM50350790 (BUPIVACAINE HYDROCHLORIDE | Bupivacaine | SAMPL3, ...) | PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay Description Inhibition of human BSEP overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-taurocholate in presence of ATP measured after 15 to ... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Potassium channel subfamily K member 3 (Rattus norvegicus) | BDBM50350790 (BUPIVACAINE HYDROCHLORIDE | Bupivacaine | SAMPL3, ...) | KEGG UniProtKB/SwissProt GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 4.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Talca Curated by ChEMBL | Assay Description Inhibition of rat TASK1 expressed in African green monkey COS7 cells by outside-out patches based electrophysiology assay | J Med Chem 62: 10044-10058 (2019) Article DOI: 10.1021/acs.jmedchem.9b00248 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Multidrug resistance-associated protein 4 (Homo sapiens (Human)) | BDBM50350790 (BUPIVACAINE HYDROCHLORIDE | Bupivacaine | SAMPL3, ...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay Description Inhibition of human MRP4 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Canalicular multispecific organic anion transporter 2 (Homo sapiens (Human)) | BDBM50350790 (BUPIVACAINE HYDROCHLORIDE | Bupivacaine | SAMPL3, ...) | Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay Description Inhibition of human MRP3 overexpressed in Sf9 insect cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Potassium channel protein TASK-1 (Homo sapiens (Human)) | BDBM50350790 (BUPIVACAINE HYDROCHLORIDE | Bupivacaine | SAMPL3, ...) | PDB KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 4.10E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Talca Curated by ChEMBL | Assay Description Inhibition of human TASK1 expressed in Xenopus oocytes by whole cell voltage clamp assay | J Med Chem 62: 10044-10058 (2019) Article DOI: 10.1021/acs.jmedchem.9b00248 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Potassium channel subfamily K member 9 (Rattus norvegicus) | BDBM50350790 (BUPIVACAINE HYDROCHLORIDE | Bupivacaine | SAMPL3, ...) | MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid UniChem Similars | Article PubMed | n/a | n/a | 1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Universidad de Talca Curated by ChEMBL | Assay Description Inhibition of rat TASK3 expressed in African green monkey COS7 cells by outside-out patches based electrophysiology assay | J Med Chem 62: 10044-10058 (2019) Article DOI: 10.1021/acs.jmedchem.9b00248 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Canalicular multispecific organic anion transporter 1 (Homo sapiens (Human)) | BDBM50350790 (BUPIVACAINE HYDROCHLORIDE | Bupivacaine | SAMPL3, ...) | UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet | Purchase DrugBank KEGG PC cid PC sid UniChem Similars | PubMed | n/a | n/a | 1.33E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
Amgen Inc Curated by ChEMBL | Assay Description Inhibition of human MRP2 overexpressed in Sf9 cell membrane vesicles assessed as uptake of [3H]-estradiol-17beta-D-glucuronide in presence of ATP and... | Toxicol Sci 136: 216-41 (2013) BindingDB Entry DOI: 10.7270/Q2JM2D2D | |||||||||||
More data for this Ligand-Target Pair |
Cell (A) | Syringe (B) | Cell Links | Syringe Links | Cell + Syr Links | ΔG° kcal/mole | -TΔS° kcal/mole | ΔH° kcal/mole | log K | pH | Temp °C |
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BDBM197280 | BDBM50350790 | PC cid PC sid | CHEBI DrugBank KEGG PC cid PC sid | -5.85 | n/a | n/a | 4.26 | 7.40 | 24.9 | |
University of California San Diego | J Comput Aided Mol Des 26: 475-87 (2012) |