BDBM50350790 BUPIVACAINE HYDROCHLORIDE::Bupivacaine::SAMPL3, G1

SMILES: CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C

InChI Key: InChIKey=LEBVLXFERQHONN-UHFFFAOYSA-N

Data: 10 IC50  1 EC50  1 ITC

Find this compound or compounds like it in BindingDB or PDB:

Substructure Similarity at least:  must be >=0.5 Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 11 hits for monomerid = 50350790   

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
Twik-RElated Potassium (K+) channel 1 (TREK1) (Homo sapiens (Human))	BDBM50350790 (BUPIVACAINE HYDROCHLORIDE | Bupivacaine | SAMPL3, ...) Show SMILES CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C Show InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)	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, ...) Show SMILES CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C Show InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)	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, ...) Show SMILES CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C Show InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)	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, ...) Show SMILES CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C Show InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)	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, ...) Show SMILES CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C Show InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)	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, ...) Show SMILES CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C Show InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)	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, ...) Show SMILES CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C Show InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)	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, ...) Show SMILES CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C Show InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)	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, ...) Show SMILES CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C Show InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)	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, ...) Show SMILES CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C Show InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)	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, ...) Show SMILES CCCCN1CCCCC1C(=O)Nc1c(C)cccc1C Show InChI InChI=1S/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21)	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

Activity Spreadsheet -- ITC Data from BindingDB

Found 1 hit for monomerid = 50350790

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
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)