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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 = 'BDBM50526573'   
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))		BDBM50526573
PNG
(CHEMBL4448949)
Show SMILES COc1ccc2C[C@H]3N(CC[C@@]4(C[C@@H](CC=C34)N(C)C(=O)\C=C\c3ccoc3)c2c1)S(=O)(=O)c1ccccc1 |r,t:15,THB:30:8:5.28.6:16|
Show InChI InChI=1S/C31H32N2O5S/c1-32(30(34)13-8-22-14-17-38-21-22)24-10-12-27-29-18-23-9-11-25(37-2)19-28(23)31(27,20-24)15-16-33(29)39(35,36)26-6-4-3-5-7-26/h3-9,11-14,17,19,21,24,29H,10,15-16,18,20H2,1-2H3/b13-8+/t24-,29-,31+/m1/s1
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PC cid
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Article
PubMed
 5.90n/an/an/an/an/an/an/an/a



University of Tsukuba

Curated by ChEMBL


Assay Description
Antagonist activity at human OX1 receptor expressed in CHOK1 cells assessed as inhibition of orexin-A-induced calcium mobilization preincubated for 1...

Bioorg Med Chem 27: 1747-1758 (2019)


Article DOI: 10.1016/j.bmc.2019.03.010
BindingDB Entry DOI: 10.7270/Q2GB27HS
More data for this
Ligand-Target Pair