BDBM154947 US9000029, 26
SMILES: COc1ccc(cc1)S(=O)(=O)N1CCC[C@H]1C(=O)Nc1cc(C)cc(C)c1
InChI Key: InChIKey=NHPQGZOBHSVTAQ-IBGZPJMESA-N
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)) | BDBM154947 (US9000029, 26) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | Article PubMed | 0.631 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sosei Heptares Curated by ChEMBL | Assay Description Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ... | J Med Chem 63: 1528-1543 (2020) Article DOI: 10.1021/acs.jmedchem.9b01787 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Orexin receptor type 1 (Homo sapiens (Human)) | BDBM154947 (US9000029, 26) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB Article PubMed | 6.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Sosei Heptares Curated by ChEMBL | Assay Description Displacement of [3H]4-(2,6-Difluoro-4-methoxybenzyl)-2-(5,6-dimethoxypyridin-3-yl)-2H-1,2,4-benzothiadiazin-3(4H)-one 1,1-dioxide from human wild-typ... | J Med Chem 63: 1528-1543 (2020) Article DOI: 10.1021/acs.jmedchem.9b01787 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Orexin receptor type 1 (Homo sapiens (Human)) | BDBM154947 (US9000029, 26) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Actelion Pharmaceuticals Ltd Curated by ChEMBL | Assay Description Antagonist activity at recombinant orexin-1 receptor (unknown origin) expressed in CHO cells assessed as inhibition of orexin-A-induced Ca2+ flux pre... | Bioorg Med Chem Lett 25: 2875-87 (2015) BindingDB Entry DOI: 10.7270/Q2BZ67T9 | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Orexin receptor type 2 (Homo sapiens (Human)) | BDBM154947 (US9000029, 26) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PubMed | n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Actelion Pharmaceuticals Ltd Curated by ChEMBL | Assay Description Antagonist activity at recombinant orexin-2 receptor (unknown origin) expressed in CHO cells assessed as inhibition of orexin-A-induced Ca2+ flux pre... | Bioorg Med Chem Lett 25: 2875-87 (2015) BindingDB Entry DOI: 10.7270/Q2BZ67T9 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Orexin receptor type 1 (Homo sapiens (Human)) | BDBM154947 (US9000029, 26) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB PubMed | n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Antagonist activity at human OX1R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium release by FLIPR assay | J Med Chem 59: 504-30 (2016) BindingDB Entry DOI: 10.7270/Q29C709W | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Orexin receptor type 2 (Homo sapiens (Human)) | BDBM154947 (US9000029, 26) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PubMed | n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Antagonist activity at human OX2R expressed in CHO cells assessed as inhibition of orexin-A-induced intracellular calcium release by FLIPR assay | J Med Chem 59: 504-30 (2016) BindingDB Entry DOI: 10.7270/Q29C709W | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Orexin receptor type 2 (Homo sapiens (Human)) | BDBM154947 (US9000029, 26) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | US Patent | n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | 37 |
Actelion Pharmaceuticals Ltd. US Patent | Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (... | US Patent US9000029 (2015) BindingDB Entry DOI: 10.7270/Q2BK1B3F | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Orexin receptor type 1 (Homo sapiens (Human)) | BDBM154947 (US9000029, 26) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PDB US Patent | n/a | n/a | 30 | n/a | n/a | n/a | n/a | n/a | 37 |
Actelion Pharmaceuticals Ltd. US Patent | Assay Description Chinese hamster ovary (CHO) cells expressing the human orexin-1 receptor and the human orexin-2 receptor, respectively, are grown in culture medium (... | US Patent US9000029 (2015) BindingDB Entry DOI: 10.7270/Q2BK1B3F | |||||||||||
More data for this Ligand-Target Pair | 3D Structure (crystal) | ||||||||||||
Cytochrome P450 3A4 (Homo sapiens (Human)) | BDBM154947 (US9000029, 26) | PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL B.MOAD DrugBank antibodypedia GoogleScholar AffyNet | Purchase PC cid PC sid PDB UniChem Similars | PubMed | n/a | n/a | 1.50E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Merck Research Laboratories Curated by ChEMBL | Assay Description Inhibition of CYP3A4 (unknown origin) | J Med Chem 59: 504-30 (2016) BindingDB Entry DOI: 10.7270/Q29C709W | |||||||||||
More data for this Ligand-Target Pair |