BDBM205106 2-({(3r,6r)-1-[(2- cyclopropylphenyl)carbonyl]- 6-methylpiperidin-3-yl}oxy)-3- methylpyridine-4-carbonitrile::US9546152, example 16

SMILES: C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CC1)Oc1nccc(C#N)c1C

InChI Key: InChIKey=UJLBYGRXKZZXPT-DNVCBOLYSA-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 = 205106   

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))	BDBM205106 (2-({(3r,6r)-1-[(2- cyclopropylphenyl)carbonyl]- 6-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C23H25N3O2/c1-15-7-10-19(28-22-16(2)18(13-24)11-12-25-22)14-26(15)23(27)21-6-4-3-5-20(21)17-8-9-17/h3-6,11-12,15,17,19H,7-10,14H2,1-2H3/t15-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	0.700	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))	BDBM205106 (2-({(3r,6r)-1-[(2- cyclopropylphenyl)carbonyl]- 6-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C23H25N3O2/c1-15-7-10-19(28-22-16(2)18(13-24)11-12-25-22)14-26(15)23(27)21-6-4-3-5-20(21)17-8-9-17/h3-6,11-12,15,17,19H,7-10,14H2,1-2H3/t15-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.700	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))	BDBM205106 (2-({(3r,6r)-1-[(2- cyclopropylphenyl)carbonyl]- 6-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C23H25N3O2/c1-15-7-10-19(28-22-16(2)18(13-24)11-12-25-22)14-26(15)23(27)21-6-4-3-5-20(21)17-8-9-17/h3-6,11-12,15,17,19H,7-10,14H2,1-2H3/t15-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	519	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))	BDBM205106 (2-({(3r,6r)-1-[(2- cyclopropylphenyl)carbonyl]- 6-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C23H25N3O2/c1-15-7-10-19(28-22-16(2)18(13-24)11-12-25-22)14-26(15)23(27)21-6-4-3-5-20(21)17-8-9-17/h3-6,11-12,15,17,19H,7-10,14H2,1-2H3/t15-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	519	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))	BDBM205106 (2-({(3r,6r)-1-[(2- cyclopropylphenyl)carbonyl]- 6-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C23H25N3O2/c1-15-7-10-19(28-22-16(2)18(13-24)11-12-25-22)14-26(15)23(27)21-6-4-3-5-20(21)17-8-9-17/h3-6,11-12,15,17,19H,7-10,14H2,1-2H3/t15-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	1.74E+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))	BDBM205106 (2-({(3r,6r)-1-[(2- cyclopropylphenyl)carbonyl]- 6-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C23H25N3O2/c1-15-7-10-19(28-22-16(2)18(13-24)11-12-25-22)14-26(15)23(27)21-6-4-3-5-20(21)17-8-9-17/h3-6,11-12,15,17,19H,7-10,14H2,1-2H3/t15-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	9	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))	BDBM205106 (2-({(3r,6r)-1-[(2- cyclopropylphenyl)carbonyl]- 6-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C23H25N3O2/c1-15-7-10-19(28-22-16(2)18(13-24)11-12-25-22)14-26(15)23(27)21-6-4-3-5-20(21)17-8-9-17/h3-6,11-12,15,17,19H,7-10,14H2,1-2H3/t15-,19-/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	9	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))	BDBM205106 (2-({(3r,6r)-1-[(2- cyclopropylphenyl)carbonyl]- 6-...) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1C1CC1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C23H25N3O2/c1-15-7-10-19(28-22-16(2)18(13-24)11-12-25-22)14-26(15)23(27)21-6-4-3-5-20(21)17-8-9-17/h3-6,11-12,15,17,19H,7-10,14H2,1-2H3/t15-,19-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.74E+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