BindingDB PrimarySearch

BDBM205170 3-methyl-2-{[(3r,6r)-6- methyl-1-{[2-(2h-tetrazol-2- yl)phenyl]carbonyl}piperidin- 3-yl]oxy}pyridine-4- carbonitrile::US9546152, example 70

SMILES: C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1ncnn1)Oc1nccc(C#N)c1C

InChI Key: InChIKey=CHKPVFWCKNMZBQ-RHSMWYFYSA-N

Data: 4 KI 4 IC50

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 8 hits for monomerid = 205170
Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kcal/mole	IC50 nM	Kd nM	EC50/IC50 nM	k_off s^-1	k_on M^-1s^-1	pH	Temp °C
Orexin receptor type 2 (Homo sapiens (Human))	BDBM205170 (3-methyl-2-{[(3r,6r)-6- methyl-1-{[2-(2h-tetrazol-...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description Radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determ...				US Patent US9546152 (2017) BindingDB Entry DOI: 10.7270/Q2D50PZW
MERCK SHARP & DOHME CORP. US Patent					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM205170 (3-methyl-2-{[(3r,6r)-6- methyl-1-{[2-(2h-tetrazol-...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	1.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Displacement of [3H](S)-N-(2-(1H-pyrrol-1-yl)phenyl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX2R exp...				Bioorg Med Chem Lett 27: 1364-1370 (2017) BindingDB Entry DOI: 10.7270/Q2WH2S8Q
Merck& Co. Curated by ChEMBL					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM205170 (3-methyl-2-{[(3r,6r)-6- methyl-1-{[2-(2h-tetrazol-...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	572	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Displacement of [3H](S)-N-(biphenyl-2-yl)-1-(2-(1-methyl-1H-benzo[d]imidazol-2-ylthio)acetyl)pyrrolidine-2-carboxamide from human OX1R expressed in C...				Bioorg Med Chem Lett 27: 1364-1370 (2017) BindingDB Entry DOI: 10.7270/Q2WH2S8Q
Merck& Co. Curated by ChEMBL					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM205170 (3-methyl-2-{[(3r,6r)-6- methyl-1-{[2-(2h-tetrazol-...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	575	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description Radioligand binding assay (described in Bergman et. al. Bioorg. Med. Chem. Lett. 2008, 18, 1425-1430) in which the inhibition constant (Ki) is determ...				US Patent US9546152 (2017) BindingDB Entry DOI: 10.7270/Q2D50PZW
MERCK SHARP & DOHME CORP. US Patent					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM205170 (3-methyl-2-{[(3r,6r)-6- methyl-1-{[2-(2h-tetrazol-...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	7.70	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Antagonist activity at human OX2R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A a...				Bioorg Med Chem Lett 27: 1364-1370 (2017) BindingDB Entry DOI: 10.7270/Q2WH2S8Q
Merck& Co. Curated by ChEMBL					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM205170 (3-methyl-2-{[(3r,6r)-6- methyl-1-{[2-(2h-tetrazol-...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	4.59E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck& Co. Curated by ChEMBL					Assay Description Antagonist activity at human OX1R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A a...				Bioorg Med Chem Lett 27: 1364-1370 (2017) BindingDB Entry DOI: 10.7270/Q2WH2S8Q
Merck& Co. Curated by ChEMBL					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM205170 (3-methyl-2-{[(3r,6r)-6- methyl-1-{[2-(2h-tetrazol-...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	7.70	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...				US Patent US9546152 (2017) BindingDB Entry DOI: 10.7270/Q2D50PZW
MERCK SHARP & DOHME CORP. US Patent					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM205170 (3-methyl-2-{[(3r,6r)-6- methyl-1-{[2-(2h-tetrazol-...) Show SMILES Show InChI	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	4.59E+3	n/a	n/a	n/a	n/a	n/a	n/a
MERCK SHARP & DOHME CORP. US Patent					Assay Description The utility of the compounds in accordance with the present invention as orexin receptor OX1R and/or OX2R antagonists may be readily determined witho...				US Patent US9546152 (2017) BindingDB Entry DOI: 10.7270/Q2D50PZW
MERCK SHARP & DOHME CORP. US Patent					More data for this Ligand-Target Pair