Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Orexin/Hypocretin receptor type 1' and Ligand = 'BDBM50230158'   

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))	BDBM50230158 (CHEMBL4073947 | US10377763, Example 11) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1C#N)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C32H31N3O7S/c1-34(27(36)10-7-20-12-16-41-19-20)23-11-13-32(37)26-17-21-8-9-24(40-2)29-28(21)31(32,30(23)42-29)14-15-35(26)43(38,39)25-6-4-3-5-22(25)18-33/h3-10,12,16,19,23,26,30,37H,11,13-15,17H2,1-2H3/b10-7+/t23-,26-,30+,31+,32-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
University of Tsukuba Curated by ChEMBL					Assay Description Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15...				J Med Chem 60: 1018-1040 (2017) Article DOI: 10.1021/acs.jmedchem.6b01418 BindingDB Entry DOI: 10.7270/Q22N54JH
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50230158 (CHEMBL4073947 | US10377763, Example 11) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5(O)CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1C#N)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C32H31N3O7S/c1-34(27(36)10-7-20-12-16-41-19-20)23-11-13-32(37)26-17-21-8-9-24(40-2)29-28(21)31(32,30(23)42-29)14-15-35(26)43(38,39)25-6-4-3-5-22(25)18-33/h3-10,12,16,19,23,26,30,37H,11,13-15,17H2,1-2H3/b10-7+/t23-,26-,30+,31+,32-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	49.1	n/a	n/a	n/a	n/a	n/a	n/a
UNIVERSITY OF TSUKUBA US Patent					Assay Description The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene...				US Patent US10377763 (2019) BindingDB Entry DOI: 10.7270/Q2FF3VQ1
					More data for this Ligand-Target Pair