BDBM205120 3-methyl-2-({(3r,6r)-6- methyl-1-[(2-pyrrolidin-1- ylphenyl)carbonyl]piperidin-3- yl}oxy)pyridine-4-carbonitrile::US9546152, example 29

SMILES: C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1N1CCCC1)Oc1nccc(C#N)c1C

InChI Key: InChIKey=SUQPHIUGBSAEAH-YLJYHZDGSA-N

Data: 4 KI  4 IC50

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 8 hits for monomerid = 205120   

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
Orexin receptor type 2 (Homo sapiens (Human))	BDBM205120 (3-methyl-2-({(3r,6r)-6- methyl-1-[(2-pyrrolidin-1-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1N1CCCC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C24H28N4O2/c1-17-9-10-20(30-23-18(2)19(15-25)11-12-26-23)16-28(17)24(29)21-7-3-4-8-22(21)27-13-5-6-14-27/h3-4,7-8,11-12,17,20H,5-6,9-10,13-14,16H2,1-2H3/t17-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	3.40	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
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM205120 (3-methyl-2-({(3r,6r)-6- methyl-1-[(2-pyrrolidin-1-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1N1CCCC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C24H28N4O2/c1-17-9-10-20(30-23-18(2)19(15-25)11-12-26-23)16-28(17)24(29)21-7-3-4-8-22(21)27-13-5-6-14-27/h3-4,7-8,11-12,17,20H,5-6,9-10,13-14,16H2,1-2H3/t17-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.40	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
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM205120 (3-methyl-2-({(3r,6r)-6- methyl-1-[(2-pyrrolidin-1-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1N1CCCC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C24H28N4O2/c1-17-9-10-20(30-23-18(2)19(15-25)11-12-26-23)16-28(17)24(29)21-7-3-4-8-22(21)27-13-5-6-14-27/h3-4,7-8,11-12,17,20H,5-6,9-10,13-14,16H2,1-2H3/t17-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	790	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
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM205120 (3-methyl-2-({(3r,6r)-6- methyl-1-[(2-pyrrolidin-1-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1N1CCCC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C24H28N4O2/c1-17-9-10-20(30-23-18(2)19(15-25)11-12-26-23)16-28(17)24(29)21-7-3-4-8-22(21)27-13-5-6-14-27/h3-4,7-8,11-12,17,20H,5-6,9-10,13-14,16H2,1-2H3/t17-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	790	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
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM205120 (3-methyl-2-({(3r,6r)-6- methyl-1-[(2-pyrrolidin-1-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1N1CCCC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C24H28N4O2/c1-17-9-10-20(30-23-18(2)19(15-25)11-12-26-23)16-28(17)24(29)21-7-3-4-8-22(21)27-13-5-6-14-27/h3-4,7-8,11-12,17,20H,5-6,9-10,13-14,16H2,1-2H3/t17-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	3.10E+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
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM205120 (3-methyl-2-({(3r,6r)-6- methyl-1-[(2-pyrrolidin-1-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1N1CCCC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C24H28N4O2/c1-17-9-10-20(30-23-18(2)19(15-25)11-12-26-23)16-28(17)24(29)21-7-3-4-8-22(21)27-13-5-6-14-27/h3-4,7-8,11-12,17,20H,5-6,9-10,13-14,16H2,1-2H3/t17-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	29	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
					More data for this Ligand-Target Pair
Orexin receptor type 2 (Homo sapiens (Human))	BDBM205120 (3-methyl-2-({(3r,6r)-6- methyl-1-[(2-pyrrolidin-1-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1N1CCCC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C24H28N4O2/c1-17-9-10-20(30-23-18(2)19(15-25)11-12-26-23)16-28(17)24(29)21-7-3-4-8-22(21)27-13-5-6-14-27/h3-4,7-8,11-12,17,20H,5-6,9-10,13-14,16H2,1-2H3/t17-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	29	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
					More data for this Ligand-Target Pair
Orexin receptor type 1 (Homo sapiens (Human))	BDBM205120 (3-methyl-2-({(3r,6r)-6- methyl-1-[(2-pyrrolidin-1-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1N1CCCC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C24H28N4O2/c1-17-9-10-20(30-23-18(2)19(15-25)11-12-26-23)16-28(17)24(29)21-7-3-4-8-22(21)27-13-5-6-14-27/h3-4,7-8,11-12,17,20H,5-6,9-10,13-14,16H2,1-2H3/t17-,20-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	3.10E+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
					More data for this Ligand-Target Pair