Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Orexin/Hypocretin receptor type 1' and Ligand = 'BDBM50454546'   

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))	BDBM50454546 (CHEMBL4215362) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5([H])CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1)ccc3OC |r,THB:29:9:13:6.4.5| Show InChI InChI=1S/C31H32N2O6S/c1-32(27(34)13-8-20-14-17-38-19-20)24-11-10-23-25-18-21-9-12-26(37-2)29-28(21)31(23,30(24)39-29)15-16-33(25)40(35,36)22-6-4-3-5-7-22/h3-9,12-14,17,19,23-25,30H,10-11,15-16,18H2,1-2H3/b13-8+/t23-,24+,25+,30-,31-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	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 Ca2+ release preincubated for 15 ...				Bioorg Med Chem Lett 28: 774-777 (2018) Article DOI: 10.1016/j.bmcl.2017.12.069 BindingDB Entry DOI: 10.7270/Q2BK1G0R
					More data for this Ligand-Target Pair
Orexin/Hypocretin receptor type 1 (Homo sapiens (Human))	BDBM50454546 (CHEMBL4215362) Show SMILES [H][C@@]12Oc3c4c(C[C@@]5([H])N(CC[C@@]14[C@@]5([H])CC[C@H]2N(C)C(=O)\C=C\c1ccoc1)S(=O)(=O)c1ccccc1)ccc3OC |r,THB:29:9:13:6.4.5| Show InChI InChI=1S/C31H32N2O6S/c1-32(27(34)13-8-20-14-17-38-19-20)24-11-10-23-25-18-21-9-12-26(37-2)29-28(21)31(23,30(24)39-29)15-16-33(25)40(35,36)22-6-4-3-5-7-22/h3-9,12-14,17,19,23-25,30H,10-11,15-16,18H2,1-2H3/b13-8+/t23-,24+,25+,30-,31-/m0/s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	24	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
TBA									Citation and Details Article DOI: 10.1016/j.bmcl.2022.128550 BindingDB Entry DOI: 10.7270/Q2GT5S6B
					More data for this Ligand-Target Pair