BDBM50136701 (S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-2-[(thiazol-2-ylmethyl)-amino]-butan-1-one::(S)-1-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)-3,3-dimethyl-2-(thiazol-2-ylmethylamino)butan-1-one::CHEMBL444602
SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)[C@@H](NCc1nccs1)C(C)(C)C
InChI Key: InChIKey=YGPCRRKKELXRHI-LJQANCHMSA-N
Data: 4 IC50
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 1 (Homo sapiens (Human)) | BDBM50136701 ((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem | PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Inhibitory concentration against human orexin-1 receptor (hOX1R) | Bioorg Med Chem Lett 13: 4497-9 (2003) BindingDB Entry DOI: 10.7270/Q20R9NT7 | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Orexin receptor type 2 (Homo sapiens (Human)) | BDBM50136701 ((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem | Article PubMed | n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
Actelion Pharmaceuticals Ltd. Curated by ChEMBL | Assay Description Antagonist activity at human OX2 receptor | J Med Chem 52: 891-903 (2009) Article DOI: 10.1021/jm801296d BindingDB Entry DOI: 10.7270/Q2TM7B3D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Orexin receptor type 1 (Homo sapiens (Human)) | BDBM50136701 ((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...) | PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem | Article PubMed | n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Actelion Pharmaceuticals Ltd. Curated by ChEMBL | Assay Description Antagonist activity at human OX1 receptor | J Med Chem 52: 891-903 (2009) Article DOI: 10.1021/jm801296d BindingDB Entry DOI: 10.7270/Q2TM7B3D | |||||||||||
More data for this Ligand-Target Pair | |||||||||||||
Orexin receptor type 2 (Homo sapiens (Human)) | BDBM50136701 ((S)-1-(6,7-Dimethoxy-3,4-dihydro-1H-isoquinolin-2-...) | PDB Reactome pathway KEGG UniProtKB/SwissProt UniProtKB/TrEMBL DrugBank antibodypedia GoogleScholar AffyNet | CHEMBL PC cid PC sid UniChem | PubMed | n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
Banyu Tsukuba Research Institute Curated by ChEMBL | Assay Description Inhibitory concentration against human orexin-2 receptor (hOX2R) | Bioorg Med Chem Lett 13: 4497-9 (2003) BindingDB Entry DOI: 10.7270/Q20R9NT7 | |||||||||||
More data for this Ligand-Target Pair |