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SMILES: CNC(NCCSCc1[nH]cnc1C)=NC#N

InChI Key: InChIKey=AQIXAKUUQRKLND-UHFFFAOYSA-N

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 17 hits for monomerid = 50403559   

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
Cytochrome P450 2D6 (Homo sapiens (Human))	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	7.70E+4	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-La Roche Ltd. Curated by ChEMBL					Assay Description Mechanism based inhibition of human cytochrome P450 2D6 measured by dextromethorphan O-demethylation				Curr Drug Metab 6: 413-54 (2005) BindingDB Entry DOI: 10.7270/Q2VQ33X3
					More data for this Ligand-Target Pair
ATP-dependent translocase ABCB1 (Homo sapiens (Human))	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	PDB UniProtKB/SwissProt B.MOAD antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	>5.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
F. Hoffmann-LaRoche Ltd. Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of Calcein-AM efflux in MDR1-expressing LLC-PK1 cells				J Med Chem 46: 1716-25 (2003) Article DOI: 10.1021/jm021012t BindingDB Entry DOI: 10.7270/Q2ZS2X8R
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Missouri Curated by ChEMBL					Assay Description Displacement of [3H]Cimetidine from histamine H2 receptor (unknown origin)				Bioorg Med Chem Lett 24: 576-9 (2014) Article DOI: 10.1016/j.bmcl.2013.12.024 BindingDB Entry DOI: 10.7270/Q2MS3V7R
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	270	n/a	n/a	n/a	n/a	n/a	n/a
Institute of Organic Synthesis Curated by ChEMBL					Assay Description Binding affinity to human histamine H2 receptor by radioligand displacement assay				Bioorg Med Chem 21: 2764-71 (2013) Article DOI: 10.1016/j.bmc.2013.03.016 BindingDB Entry DOI: 10.7270/Q2N87C5Q
					More data for this Ligand-Target Pair
Solute carrier family 22 member 1 (RAT)	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	5.70E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Hospital Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of TEA uptake (basolateral to cell) in OCT1-expressing MDCK cells				J Pharmacol Exp Ther 287: 800-5 (1998) BindingDB Entry DOI: 10.7270/Q2D79CQ4
					More data for this Ligand-Target Pair
Solute carrier family 22 member 2 (RAT)	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	9.40E+3	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Hospital Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of TEA uptake (basolateral to cell) in OCT2-expressing MDCK cells				J Pharmacol Exp Ther 287: 800-5 (1998) BindingDB Entry DOI: 10.7270/Q2D79CQ4
					More data for this Ligand-Target Pair
Solute carrier family 22 member 2 (RAT)	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	1.98E+5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Texas M. D. Anderson Cancer Center Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of TEA uptake (apical to cell) in OCT2-expressing NIH3T3 cells				Toxicol Sci 47: 181-6 (1999) BindingDB Entry DOI: 10.7270/Q2F1910T
					More data for this Ligand-Target Pair
Solute carrier family 22 member 1 (Mus musculus)	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	n/a	n/a	590	n/a	n/a	n/a	n/a	n/a	n/a
Kyushu University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes				Biochem Biophys Res Commun 296: 644-50 (2002) BindingDB Entry DOI: 10.7270/Q2P84D6R
					More data for this Ligand-Target Pair
Solute carrier family 22 member 2 (Mus musculus)	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	Reactome pathway KEGG UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	n/a	n/a	8.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Kyushu University Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of MPP+ uptake (MPP+: 1 uM) in Xenopus laevis oocytes				Biochem Biophys Res Commun 296: 644-50 (2002) BindingDB Entry DOI: 10.7270/Q2P84D6R
					More data for this Ligand-Target Pair
Solute carrier family 22 member 2 (RAT)	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.73E+5	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Hospital Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of TEA uptake (TEA: 100 uM) in Xenopus laevis oocytes				Biochim Biophys Acta 1417: 224-31 (1999) BindingDB Entry DOI: 10.7270/Q2WS8VJ5
					More data for this Ligand-Target Pair
Solute carrier family 22 member 1 (RAT)	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	n/a	n/a	3.29E+5	n/a	n/a	n/a	n/a	n/a	n/a
Kyoto University Hospital Curated by ChEMBL					Assay Description TP_TRANSPORTER: inhibition of TEA uptake (TEA: 100 uM) in Xenopus laevis oocytes				Biochim Biophys Acta 1417: 224-31 (1999) BindingDB Entry DOI: 10.7270/Q2WS8VJ5
					More data for this Ligand-Target Pair
Multidrug and toxin extrusion protein 1 (Homo sapiens (Human))	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
University of California Curated by ChEMBL					Assay Description Inhibition of human MATE1-mediated ASP+ uptake expressed in HEK293 cells after 1.5 mins by fluorescence assay				J Med Chem 56: 781-95 (2013) Article DOI: 10.1021/jm301302s BindingDB Entry DOI: 10.7270/Q2F76DWZ
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	140	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Siena Curated by ChEMBL					Assay Description Binding affinity to human histamine H2 receptor by radioligand displacement assay				Eur J Med Chem 63: 85-94 (2013) Article DOI: 10.1016/j.ejmech.2013.01.044 BindingDB Entry DOI: 10.7270/Q2JH3NKC
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Universit£ degli Studi di Siena Curated by ChEMBL					Assay Description Binding affinity to human histamine H2 receptor by radioligand displacement assay				Eur J Med Chem 63: 85-94 (2013) Article DOI: 10.1016/j.ejmech.2013.01.044 BindingDB Entry DOI: 10.7270/Q2JH3NKC
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description In vitro inhibition of Histamine H2 receptor by measuring its ability to block the histamine-stimulated adenylate cyclase of guinea pig hippocampal h...				J Med Chem 25: 207-10 (1982) BindingDB Entry DOI: 10.7270/Q2HH6M8R
					More data for this Ligand-Target Pair
Histamine H2 receptor (Cavia porcellus (domestic guinea pig))	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	UniProtKB/SwissProt GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	PubMed	501	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA Curated by ChEMBL					Assay Description Evaluated in vitro for Histamine H2 receptor inhibition using the dimaprit stimulated chronotropic response of the guinea pig atrium				J Med Chem 26: 140-4 (1983) BindingDB Entry DOI: 10.7270/Q2R212KZ
					More data for this Ligand-Target Pair
Histamine H2 receptor (Homo sapiens (Human))	BDBM50403559 (Brumetadina | CIMETIDINE) Show SMILES CNC(NCCSCc1[nH]cnc1C)=NC#N |w:14.15| Show InChI InChI=1S/C10H16N6S/c1-8-9(16-7-15-8)5-17-4-3-13-10(12-2)14-6-11/h7H,3-5H2,1-2H3,(H,15,16)(H2,12,13,14)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	71	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Missouri Curated by ChEMBL					Assay Description Displacement of [3H]Cimetidine from histamine H2 receptor (unknown origin)				Bioorg Med Chem Lett 24: 576-9 (2014) Article DOI: 10.1016/j.bmcl.2013.12.024 BindingDB Entry DOI: 10.7270/Q2MS3V7R
					More data for this Ligand-Target Pair