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SMILES: C[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3ccc(OC(F)(F)F)c(OCCOC(=O)N12)n3

InChI Key:

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Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 559727   
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 2


(Homo sapiens (Human))		BDBM559727
PNG
(WO2022109117, Example 72)
Show SMILES C[C@@H]1C[C@H](NS(C)(=O)=O)[C@@H]2COC3CCC(CC3)c3ccc(OC(F)(F)F)c(OCCOC(=O)N12)n3 |wD:1.0,3.3,9.36,(-.81,-5.24,;-.43,-3.77,;-1.41,-2.6,;-.6,-1.31,;-1.16,.11,;-2.67,.33,;-4.18,.54,;-2.89,-1.18,;-2.45,1.83,;.88,-1.68,;1.37,-.18,;2.41,1.06,;4.02,1.39,;5.36,2.23,;6.79,1.64,;7,.08,;5.7,-.76,;4.32,-.12,;8.11,-1.11,;9.68,-1.2,;10.39,-2.55,;9.66,-3.88,;10.41,-5.2,;9.64,-6.52,;8.12,-6.51,;10.39,-7.84,;11.16,-6.53,;8.1,-3.84,;7.22,-5.11,;5.92,-5.94,;4.37,-6.11,;2.89,-5.66,;1.69,-4.64,;.49,-5.58,;.98,-3.2,;7.37,-2.47,)|
PDB

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KEGG

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
n/an/a 0.530n/an/an/an/an/an/a


TBA



Citation and Details
More data for this
Ligand-Target Pair