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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Orexin/Hypocretin receptor type 1' and Ligand = 'BDBM50230161'   
Target/Host
(Institution)		LigandTarget/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		pHTemp
°C
Orexin/Hypocretin receptor type 1


(Homo sapiens (Human))		BDBM50230161
PNG
(CHEMBL4089496)
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)c1ccccc1Cl)ccc3OC |r,THB:29:9:5.4.6:13|
Show InChI InChI=1S/C31H31ClN2O7S/c1-33(26(35)10-7-19-12-16-40-18-19)22-11-13-31(36)25-17-20-8-9-23(39-2)28-27(20)30(31,29(22)41-28)14-15-34(25)42(37,38)24-6-4-3-5-21(24)32/h3-10,12,16,18,22,25,29,36H,11,13-15,17H2,1-2H3/b10-7+/t22-,25-,29+,30+,31-/m1/s1
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Similars
Article
PubMed
 1.90n/an/an/an/an/an/an/an/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