BDBM202595 US9546152, example 2

SMILES: COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(n1)-n1nccn1

InChI Key: InChIKey=VBNZBEIKQYOXMG-RHSMWYFYSA-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 = 202595   

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))	BDBM202595 (US9546152, example 2) Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(n1)-n1nccn1 Show InChI InChI=1S/C22H23N7O3/c1-14-4-5-17(32-21-15(2)16(12-23)8-9-24-21)13-28(14)22(30)18-6-7-19(31-3)27-20(18)29-25-10-11-26-29/h6-11,14,17H,4-5,13H2,1-3H3/t14-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	3	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))	BDBM202595 (US9546152, example 2) Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(n1)-n1nccn1 Show InChI InChI=1S/C22H23N7O3/c1-14-4-5-17(32-21-15(2)16(12-23)8-9-24-21)13-28(14)22(30)18-6-7-19(31-3)27-20(18)29-25-10-11-26-29/h6-11,14,17H,4-5,13H2,1-3H3/t14-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3	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))	BDBM202595 (US9546152, example 2) Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(n1)-n1nccn1 Show InChI InChI=1S/C22H23N7O3/c1-14-4-5-17(32-21-15(2)16(12-23)8-9-24-21)13-28(14)22(30)18-6-7-19(31-3)27-20(18)29-25-10-11-26-29/h6-11,14,17H,4-5,13H2,1-3H3/t14-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	3.57E+3	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))	BDBM202595 (US9546152, example 2) Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(n1)-n1nccn1 Show InChI InChI=1S/C22H23N7O3/c1-14-4-5-17(32-21-15(2)16(12-23)8-9-24-21)13-28(14)22(30)18-6-7-19(31-3)27-20(18)29-25-10-11-26-29/h6-11,14,17H,4-5,13H2,1-3H3/t14-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	3.57E+3	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))	BDBM202595 (US9546152, example 2) Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(n1)-n1nccn1 Show InChI InChI=1S/C22H23N7O3/c1-14-4-5-17(32-21-15(2)16(12-23)8-9-24-21)13-28(14)22(30)18-6-7-19(31-3)27-20(18)29-25-10-11-26-29/h6-11,14,17H,4-5,13H2,1-3H3/t14-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	5.93E+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))	BDBM202595 (US9546152, example 2) Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(n1)-n1nccn1 Show InChI InChI=1S/C22H23N7O3/c1-14-4-5-17(32-21-15(2)16(12-23)8-9-24-21)13-28(14)22(30)18-6-7-19(31-3)27-20(18)29-25-10-11-26-29/h6-11,14,17H,4-5,13H2,1-3H3/t14-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	21	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))	BDBM202595 (US9546152, example 2) Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(n1)-n1nccn1 Show InChI InChI=1S/C22H23N7O3/c1-14-4-5-17(32-21-15(2)16(12-23)8-9-24-21)13-28(14)22(30)18-6-7-19(31-3)27-20(18)29-25-10-11-26-29/h6-11,14,17H,4-5,13H2,1-3H3/t14-,17-/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	21	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))	BDBM202595 (US9546152, example 2) Show SMILES COc1ccc(C(=O)N2C[C@@H](CC[C@H]2C)Oc2nccc(C#N)c2C)c(n1)-n1nccn1 Show InChI InChI=1S/C22H23N7O3/c1-14-4-5-17(32-21-15(2)16(12-23)8-9-24-21)13-28(14)22(30)18-6-7-19(31-3)27-20(18)29-25-10-11-26-29/h6-11,14,17H,4-5,13H2,1-3H3/t14-,17-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	5.93E+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