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SMILES: COCC(=O)NCCCCCCCCCCS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(F)c1

InChI Key: InChIKey=KVRKHGSLJATIJP-ITAFUGMPSA-N

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 465575   
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
Bile acid receptor


(Homo sapiens (Human))		BDBM465575
PNG
(US10793568, Compound I-225)
Show SMILES COCC(=O)NCCCCCCCCCCS(=O)(=O)NC(=O)c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(onc2-c2c(Cl)cccc2Cl)C2CC2)c(F)c1 |wU:32.34,28.28,wD:30.29,THB:33:32:27.26:29,25:26:32.31:29,(1.46,-32.03,;.96,-30.57,;1.98,-29.41,;1.48,-27.96,;-.04,-27.66,;2.49,-26.8,;1.99,-25.34,;3,-24.18,;2.5,-22.72,;3.51,-21.56,;3.01,-20.1,;4.02,-18.94,;3.53,-17.49,;4.54,-16.33,;4.04,-14.87,;5.05,-13.71,;4.55,-12.25,;3.09,-12.75,;6.01,-11.75,;4.05,-10.79,;5.06,-9.63,;6.57,-9.93,;4.56,-8.18,;3.05,-7.88,;2.55,-6.42,;3.56,-5.26,;3.06,-3.81,;3.61,-2.64,;2.13,-1.77,;1.83,-.25,;1.7,-3.12,;.25,-3.84,;.93,-2.61,;-.21,-1.58,;-1.68,-2.06,;-2.82,-1.03,;-2.66,.5,;-4.07,1.12,;-5.1,-.02,;-4.33,-1.35,;-4.95,-2.76,;-6.48,-2.92,;-7.39,-1.68,;-7.11,-4.33,;-6.2,-5.58,;-4.67,-5.41,;-4.04,-4.01,;-2.51,-3.84,;-1.33,1.27,;-.56,2.61,;.21,1.27,;5.07,-5.56,;6.09,-4.4,;5.57,-7.02,)|
Show InChI InChI=1S/C39H49Cl2FN4O7S/c1-51-24-35(47)43-17-8-6-4-2-3-5-7-9-18-54(49,50)45-39(48)26-15-16-33(32(42)20-26)46-22-27-19-28(46)21-34(27)52-23-29-37(44-53-38(29)25-13-14-25)36-30(40)11-10-12-31(36)41/h10-12,15-16,20,25,27-28,34H,2-9,13-14,17-19,21-24H2,1H3,(H,43,47)(H,45,48)/t27-,28-,34+/m0/s1
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US Patent
n/an/an/an/a 0.316n/an/an/an/a



ARDELYX, INC.

US Patent


Assay Description
The affinity of FXR ligands for the ligand binding domain of FXR was determined using a commercially available human FXR ligand binding assay (Lantha...

US Patent US10793568 (2020)

More data for this
Ligand-Target Pair