Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Orexin/Hypocretin receptor type 1' and Ligand = 'BDBM50230138'   

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))	BDBM50230138 (CHEMBL4094318) Show SMILES Cl.[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)c1ccccc1N(C)C)ccc3OC |r,THB:30:10:6.5.7:14| Show InChI InChI=1S/C33H37N3O7S.ClH/c1-34(2)23-7-5-6-8-26(23)44(39,40)36-17-16-32-29-22-10-11-25(41-4)30(29)43-31(32)24(13-15-33(32,38)27(36)19-22)35(3)28(37)12-9-21-14-18-42-20-21;/h5-12,14,18,20,24,27,31,38H,13,15-17,19H2,1-4H3;1H/b12-9+;/t24-,27-,31+,32+,33-;/m1./s1	PDB Reactome pathway KEGG UniProtKB/SwissProt DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	1.90	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
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