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BDBM50230159 CHEMBL4086564

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)c1ccc(cc1)[N+]([O-])=O)ccc3OC

InChI Key: InChIKey=QKFYJOHKJHACBC-ILYRNNJESA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 50230159   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Orexin receptor type 1


(Homo sapiens (Human))		BDBM50230159
PNG
(CHEMBL4086564)
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)c1ccc(cc1)[N+]([O-])=O)ccc3OC |r,THB:29:9:5.4.6:13|
Show InChI InChI=1S/C31H31N3O9S/c1-32(26(35)10-3-19-12-16-42-18-19)23-11-13-31(36)25-17-20-4-9-24(41-2)28-27(20)30(31,29(23)43-28)14-15-33(25)44(39,40)22-7-5-21(6-8-22)34(37)38/h3-10,12,16,18,23,25,29,36H,11,13-15,17H2,1-2H3/b10-3+/t23-,25-,29+,30+,31-/m1/s1
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PubMed
 13n/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)


BindingDB Entry DOI: 10.7270/Q22N54JH
More data for this
Ligand-Target Pair