BDBM205349 US9546152, example 97

SMILES: COc1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2cccc(F)c2-n2nccn2)nccc1C#N

InChI Key: InChIKey=CDFBEYXQDVSPSY-GDBMZVCRSA-N

Data: 2 KI  2 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 4 hits for monomerid = 205349   

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))	BDBM205349 (US9546152, example 97) Show SMILES COc1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2cccc(F)c2-n2nccn2)nccc1C#N |r| Show InChI InChI=1S/C22H21FN6O3/c1-14-6-7-16(32-21-20(31-2)15(12-24)8-9-25-21)13-28(14)22(30)17-4-3-5-18(23)19(17)29-26-10-11-27-29/h3-5,8-11,14,16H,6-7,13H2,1-2H3/t14-,16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.300	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))	BDBM205349 (US9546152, example 97) Show SMILES COc1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2cccc(F)c2-n2nccn2)nccc1C#N |r| Show InChI InChI=1S/C22H21FN6O3/c1-14-6-7-16(32-21-20(31-2)15(12-24)8-9-25-21)13-28(14)22(30)17-4-3-5-18(23)19(17)29-26-10-11-27-29/h3-5,8-11,14,16H,6-7,13H2,1-2H3/t14-,16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	241	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 2 (Homo sapiens (Human))	BDBM205349 (US9546152, example 97) Show SMILES COc1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2cccc(F)c2-n2nccn2)nccc1C#N |r| Show InChI InChI=1S/C22H21FN6O3/c1-14-6-7-16(32-21-20(31-2)15(12-24)8-9-25-21)13-28(14)22(30)17-4-3-5-18(23)19(17)29-26-10-11-27-29/h3-5,8-11,14,16H,6-7,13H2,1-2H3/t14-,16-/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	19	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))	BDBM205349 (US9546152, example 97) Show SMILES COc1c(O[C@@H]2CC[C@@H](C)N(C2)C(=O)c2cccc(F)c2-n2nccn2)nccc1C#N |r| Show InChI InChI=1S/C22H21FN6O3/c1-14-6-7-16(32-21-20(31-2)15(12-24)8-9-25-21)13-28(14)22(30)17-4-3-5-18(23)19(17)29-26-10-11-27-29/h3-5,8-11,14,16H,6-7,13H2,1-2H3/t14-,16-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	1.10E+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