BDBM202473 US9546152, example 1

SMILES: C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(C#N)c1C

InChI Key: InChIKey=BLMDZTJHXQWVJS-CRAIPNDOSA-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 = 202473   

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))	BDBM202473 (US9546152, example 1) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C22H22N6O2/c1-15-7-8-18(30-21-16(2)17(13-23)9-10-24-21)14-27(15)22(29)19-5-3-4-6-20(19)28-25-11-12-26-28/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	0.400	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))	BDBM202473 (US9546152, example 1) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C22H22N6O2/c1-15-7-8-18(30-21-16(2)17(13-23)9-10-24-21)14-27(15)22(29)19-5-3-4-6-20(19)28-25-11-12-26-28/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	0.400	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))	BDBM202473 (US9546152, example 1) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C22H22N6O2/c1-15-7-8-18(30-21-16(2)17(13-23)9-10-24-21)14-27(15)22(29)19-5-3-4-6-20(19)28-25-11-12-26-28/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	114	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))	BDBM202473 (US9546152, example 1) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C22H22N6O2/c1-15-7-8-18(30-21-16(2)17(13-23)9-10-24-21)14-27(15)22(29)19-5-3-4-6-20(19)28-25-11-12-26-28/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	114	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))	BDBM202473 (US9546152, example 1) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C22H22N6O2/c1-15-7-8-18(30-21-16(2)17(13-23)9-10-24-21)14-27(15)22(29)19-5-3-4-6-20(19)28-25-11-12-26-28/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	996	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))	BDBM202473 (US9546152, example 1) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C22H22N6O2/c1-15-7-8-18(30-21-16(2)17(13-23)9-10-24-21)14-27(15)22(29)19-5-3-4-6-20(19)28-25-11-12-26-28/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	PubMed	n/a	n/a	8	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))	BDBM202473 (US9546152, example 1) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C22H22N6O2/c1-15-7-8-18(30-21-16(2)17(13-23)9-10-24-21)14-27(15)22(29)19-5-3-4-6-20(19)28-25-11-12-26-28/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/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	8	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))	BDBM202473 (US9546152, example 1) Show SMILES C[C@@H]1CC[C@H](CN1C(=O)c1ccccc1-n1nccn1)Oc1nccc(C#N)c1C |r| Show InChI InChI=1S/C22H22N6O2/c1-15-7-8-18(30-21-16(2)17(13-23)9-10-24-21)14-27(15)22(29)19-5-3-4-6-20(19)28-25-11-12-26-28/h3-6,9-12,15,18H,7-8,14H2,1-2H3/t15-,18-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	US Patent	n/a	n/a	996	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