Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Orexin/Hypocretin receptor type 1' and Ligand = 'BDBM50230155'   

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))	BDBM50230155 (CHEMBL4094746 | US10377763, Example 27) 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)CCCC)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C29H36N2O7S/c1-4-5-16-39(34,35)31-14-13-28-25-20-7-8-22(36-3)26(25)38-27(28)21(10-12-29(28,33)23(31)17-20)30(2)24(32)9-6-19-11-15-37-18-19/h6-9,11,15,18,21,23,27,33H,4-5,10,12-14,16-17H2,1-3H3/b9-6+/t21-,23-,27+,28+,29-/m1/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	5.90	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))	BDBM50230155 (CHEMBL4094746 | US10377763, Example 27) 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)CCCC)ccc3OC |r,THB:29:9:5.4.6:13| Show InChI InChI=1S/C29H36N2O7S/c1-4-5-16-39(34,35)31-14-13-28-25-20-7-8-22(36-3)26(25)38-27(28)21(10-12-29(28,33)23(31)17-20)30(2)24(32)9-6-19-11-15-37-18-19/h6-9,11,15,18,21,23,27,33H,4-5,10,12-14,16-17H2,1-3H3/b9-6+/t21-,23-,27+,28+,29-/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	87.8	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