Marvin 2D Structure

Wt: 340.3 BDBM50348593	Wt: 356.8 BDBM50348594	Wt: 336.4 BDBM50348595	Wt: 347.4 BDBM50348596	Wt: 347.4 BDBM50348598
Wt: 355.4 BDBM50348601	Wt: 348.4 BDBM50348602	Wt: 339.4 BDBM50348605	Wt: 353.4 BDBM50348606	Wt: 348.4 BDBM50443398
Wt: 349.4 BDBM50443411	Wt: 349.4 BDBM50443412	Wt: 332.3 BDBM50443413	Wt: 302.3 BDBM50443414	Wt: 334.3 BDBM50443418

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 19 hits in this display   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50443398 (CHEMBL1514777) Show SMILES Cc1nc2ccccn2c1P(=S)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C20H17N2PS/c1-16-20(22-15-9-8-14-19(22)21-16)23(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	9.10	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health Curated by ChEMBL					Assay Description Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced ERK activation after 20 ...				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50348606 (CHEMBL1801330) Show SMILES N#Cc1ccc(cc1)C1(CC2CCCCC2)c2ccccc2-c2nccn12 Show InChI InChI=1S/C24H23N3/c25-17-19-10-12-20(13-11-19)24(16-18-6-2-1-3-7-18)22-9-5-4-8-21(22)23-26-14-15-27(23)24/h4-5,8-15,18H,1-3,6-7,16H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	114	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...				Bioorg Med Chem Lett 20: 4704-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.016 BindingDB Entry DOI: 10.7270/Q2ZS2WVZ
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50348605 (CHEMBL1801329) Show SMILES N#Cc1ccc(cc1)C1(CC2CCCC2)c2ccccc2-c2nccn12 Show InChI InChI=1S/C23H21N3/c24-16-18-9-11-19(12-10-18)23(15-17-5-1-2-6-17)21-8-4-3-7-20(21)22-25-13-14-26(22)23/h3-4,7-14,17H,1-2,5-6,15H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	145	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...				Bioorg Med Chem Lett 20: 4704-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.016 BindingDB Entry DOI: 10.7270/Q2ZS2WVZ
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50348593 (CHEMBL1801318) Show SMILES Fc1ccc(cc1)C1(Cc2ccccc2)c2ccccc2-c2nccn12 Show InChI InChI=1S/C23H17FN2/c24-19-12-10-18(11-13-19)23(16-17-6-2-1-3-7-17)21-9-5-4-8-20(21)22-25-14-15-26(22)23/h1-15H,16H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	336	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...				Bioorg Med Chem Lett 20: 4704-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.016 BindingDB Entry DOI: 10.7270/Q2ZS2WVZ
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50348594 (CHEMBL1801319) Show SMILES Clc1ccc(cc1)C1(Cc2ccccc2)c2ccccc2-c2nccn12 Show InChI InChI=1S/C23H17ClN2/c24-19-12-10-18(11-13-19)23(16-17-6-2-1-3-7-17)21-9-5-4-8-20(21)22-25-14-15-26(22)23/h1-15H,16H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	358	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...				Bioorg Med Chem Lett 20: 4704-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.016 BindingDB Entry DOI: 10.7270/Q2ZS2WVZ
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50348596 (CHEMBL1801321) Show SMILES N#Cc1ccc(cc1)C1(Cc2ccccc2)c2ccccc2-c2nccn12 Show InChI InChI=1S/C24H17N3/c25-17-19-10-12-20(13-11-19)24(16-18-6-2-1-3-7-18)22-9-5-4-8-21(22)23-26-14-15-27(23)24/h1-15H,16H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	387	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...				Bioorg Med Chem Lett 20: 4704-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.016 BindingDB Entry DOI: 10.7270/Q2ZS2WVZ
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50348601 (CHEMBL1801326) Show SMILES N#Cc1ccc(cc1)C1(CC2CCOCC2)c2ccccc2-c2nccn12 Show InChI InChI=1S/C23H21N3O/c24-16-18-5-7-19(8-6-18)23(15-17-9-13-27-14-10-17)21-4-2-1-3-20(21)22-25-11-12-26(22)23/h1-8,11-12,17H,9-10,13-15H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	635	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...				Bioorg Med Chem Lett 20: 4704-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.016 BindingDB Entry DOI: 10.7270/Q2ZS2WVZ
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50348602 (CHEMBL1800088) Show SMILES Fc1ccc(cc1)C1(CC2CCOCC2)c2ccccc2-c2nccn12 Show InChI InChI=1S/C22H21FN2O/c23-18-7-5-17(6-8-18)22(15-16-9-13-26-14-10-16)20-4-2-1-3-19(20)21-24-11-12-25(21)22/h1-8,11-12,16H,9-10,13-15H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	660	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...				Bioorg Med Chem Lett 20: 4704-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.016 BindingDB Entry DOI: 10.7270/Q2ZS2WVZ
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50443398 (CHEMBL1514777) Show SMILES Cc1nc2ccccn2c1P(=S)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C20H17N2PS/c1-16-20(22-15-9-8-14-19(22)21-16)23(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health Curated by ChEMBL					Assay Description Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization aft...				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50348595 (CHEMBL1801320) Show SMILES Cc1ccc(cc1)C1(Cc2ccccc2)c2ccccc2-c2nccn12 Show InChI InChI=1S/C24H20N2/c1-18-11-13-20(14-12-18)24(17-19-7-3-2-4-8-19)22-10-6-5-9-21(22)23-25-15-16-26(23)24/h2-16H,17H2,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	1.33E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...				Bioorg Med Chem Lett 20: 4704-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.016 BindingDB Entry DOI: 10.7270/Q2ZS2WVZ
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50443412 (CHEMBL3086829) Show SMILES C[n+]1cc(n2ccccc12)P(=S)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C20H18N2PS/c1-21-16-20(22-15-9-8-14-19(21)22)23(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16H,1H3/q+1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health Curated by ChEMBL					Assay Description Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization aft...				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50348598 (CHEMBL1801323) Show SMILES N#Cc1cccc(c1)C1(Cc2ccccc2)c2ccccc2-c2nccn12 Show InChI InChI=1S/C24H17N3/c25-17-19-9-6-10-20(15-19)24(16-18-7-2-1-3-8-18)22-12-5-4-11-21(22)23-26-13-14-27(23)24/h1-15H,16H2	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Patents Similars	Article PubMed	n/a	n/a	3.17E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Antagonist activity at human recombinant NPS receptor expressed in CHOK1 cells assessed as inhibition of NPS-induced calcium mobilization by FLIPR as...				Bioorg Med Chem Lett 20: 4704-8 (2010) Article DOI: 10.1016/j.bmcl.2010.04.016 BindingDB Entry DOI: 10.7270/Q2ZS2WVZ
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50443418 (CHEMBL1393909) Show SMILES S=P(c1cnc2ccccn12)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C19H15N2PS/c23-22(16-9-3-1-4-10-16,17-11-5-2-6-12-17)19-15-20-18-13-7-8-14-21(18)19/h1-15H	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	4.03E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health Curated by ChEMBL					Assay Description Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization aft...				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50443411 (CHEMBL3086830) Show SMILES CN1C=C(C2C=CC=CC12)P(=S)(c1ccccc1)c1ccccc1 |c:2,5,7| Show InChI InChI=1S/C21H20NPS/c1-22-16-21(19-14-8-9-15-20(19)22)23(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16,19-20H,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.30E+3	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health Curated by ChEMBL					Assay Description Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization aft...				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50443398 (CHEMBL1514777) Show SMILES Cc1nc2ccccn2c1P(=S)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C20H17N2PS/c1-16-20(22-15-9-8-14-19(22)21-16)23(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health Curated by ChEMBL					Assay Description Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered sal...				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50443413 (CHEMBL1394028) Show SMILES Cc1nc2ccccn2c1P(=O)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C20H17N2OP/c1-16-20(22-15-9-8-14-19(22)21-16)24(23,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-15H,1H3	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health Curated by ChEMBL					Assay Description Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization aft...				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50443414 (CHEMBL1358647) Show SMILES c1nc2ccccn2c1P(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C19H15N2P/c1-3-9-16(10-4-1)22(17-11-5-2-6-12-17)19-15-20-18-13-7-8-14-21(18)19/h1-15H	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health Curated by ChEMBL					Assay Description Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as inhibition of NPS-induced calcium mobilization aft...				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50443412 (CHEMBL3086829) Show SMILES C[n+]1cc(n2ccccc12)P(=S)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C20H18N2PS/c1-21-16-20(22-15-9-8-14-19(21)22)23(24,17-10-4-2-5-11-17)18-12-6-3-7-13-18/h2-16H,1H3/q+1	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.90E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health Curated by ChEMBL					Assay Description Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered sal...				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					More data for this Ligand-Target Pair
Neuropeptide S receptor (Homo sapiens (Human))	BDBM50443418 (CHEMBL1393909) Show SMILES S=P(c1cnc2ccccn12)(c1ccccc1)c1ccccc1 Show InChI InChI=1S/C19H15N2PS/c23-22(16-9-3-1-4-10-16,17-11-5-2-6-12-17)19-15-20-18-13-7-8-14-21(18)19/h1-15H	Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	6.30E+4	n/a	n/a	n/a	n/a	n/a	n/a
National Institutes of Health Curated by ChEMBL					Assay Description Antagonist activity at neuropeptide S receptor (unknown origin) expressed in CHO cells assessed as cAMP level after 30 mins by phosphate-buffered sal...				J Med Chem 56: 9045-56 (2013) Article DOI: 10.1021/jm400904m BindingDB Entry DOI: 10.7270/Q2NG4S3Q
					More data for this Ligand-Target Pair