Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Orexin/Hypocretin receptor type 1' and Ligand = 'BDBM123331'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM123331 (US8742106, 1.18) Show SMILES CC(NC(=O)COc1cc(c2c(nn(C)c2n1)-c1ccccc1)C(F)(F)F)c1ccccc1 Show InChI InChI=1S/C24H21F3N4O2/c1-15(16-9-5-3-6-10-16)28-19(32)14-33-20-13-18(24(25,26)27)21-22(17-11-7-4-8-12-17)30-31(2)23(21)29-20/h3-13,15H,14H2,1-2H3,(H,28,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	88	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Displacement of [125l]orexin A from human orexin 1 receptor expressed in CHO cells after 1 hr				Bioorg Med Chem Lett 25: 5555-60 (2015) Article DOI: 10.1016/j.bmcl.2015.10.055 BindingDB Entry DOI: 10.7270/Q2WH2RVX
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM123331 (US8742106, 1.18) Show SMILES CC(NC(=O)COc1cc(c2c(nn(C)c2n1)-c1ccccc1)C(F)(F)F)c1ccccc1 Show InChI InChI=1S/C24H21F3N4O2/c1-15(16-9-5-3-6-10-16)28-19(32)14-33-20-13-18(24(25,26)27)21-22(17-11-7-4-8-12-17)30-31(2)23(21)29-20/h3-13,15H,14H2,1-2H3,(H,28,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	Article PubMed	120	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Novartis Institutes for BioMedical Research Curated by ChEMBL					Assay Description Antagonist activity against human orexin 1 receptor after 1 hr by Ca2+ sensitive Fluo4-AM fluorescent dye-based FLIPR assay				Bioorg Med Chem Lett 25: 5555-60 (2015) Article DOI: 10.1016/j.bmcl.2015.10.055 BindingDB Entry DOI: 10.7270/Q2WH2RVX
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM123331 (US8742106, 1.18) Show SMILES CC(NC(=O)COc1cc(c2c(nn(C)c2n1)-c1ccccc1)C(F)(F)F)c1ccccc1 Show InChI InChI=1S/C24H21F3N4O2/c1-15(16-9-5-3-6-10-16)28-19(32)14-33-20-13-18(24(25,26)27)21-22(17-11-7-4-8-12-17)30-31(2)23(21)29-20/h3-13,15H,14H2,1-2H3,(H,28,32)	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	Purchase PC cid PC sid UniChem Similars	US Patent	n/a	n/a	n/a	36	n/a	n/a	n/a	7.5	4
Novartis AG US Patent					Assay Description For crude cell membrane preparations, cells (CHO, Chinese hamster ovary or HEK, human embryonic kidney) expressing human orexin 1 or human orexin 2 r...				US Patent US8742106 (2014) BindingDB Entry DOI: 10.7270/Q22V2DSW
					More data for this Ligand-Target Pair