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SMILES: COc1cc(cc(n1)C(O)=O)-c1noc(n1)C12CCC(CC1)(CC2)OCc1c(onc1-c1c(Cl)cnn1C)C1CC1

InChI Key: InChIKey=CMRFXFLXJJYIOY-UHFFFAOYSA-N

Find this compound or compounds like it in BindingDB or PDB:
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 453881   
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))		BDBM453881
PNG
(US10730863, Example 275)
Show SMILES COc1cc(cc(n1)C(O)=O)-c1noc(n1)C12CCC(CC1)(CC2)OCc1c(onc1-c1c(Cl)cnn1C)C1CC1 |(9.65,2.62,;8.21,3.17,;7.02,2.2,;5.58,2.75,;4.38,1.78,;4.62,.26,;6.06,-.29,;7.26,.68,;6.3,-1.81,;5.11,-2.78,;7.74,-2.36,;2.95,2.34,;2.55,3.82,;1.01,3.9,;.46,2.47,;1.65,1.5,;-1.03,2.07,;-2.36,.57,;-3.76,.28,;-2.63,1.56,;-.93,1.02,;.48,1.4,;-3.1,2.94,;-1.63,3.4,;-4.17,1.65,;-5.01,.37,;-6.55,.46,;-7.38,1.75,;-8.87,1.36,;-8.96,-.17,;-7.53,-.73,;-7.14,-2.22,;-5.7,-2.78,;-4.41,-1.95,;-5.79,-4.32,;-7.28,-4.71,;-8.12,-3.41,;-9.65,-3.32,;-6.82,3.19,;-5.62,4.15,;-7.05,4.71,)|
Show InChI InChI=1S/C28H29ClN6O6/c1-35-22(18(29)13-30-35)21-17(23(40-33-21)15-3-4-15)14-39-28-8-5-27(6-9-28,7-10-28)26-32-24(34-41-26)16-11-19(25(36)37)31-20(12-16)38-2/h11-13,15H,3-10,14H2,1-2H3,(H,36,37)
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MMDB

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US Patent
n/an/an/an/a 1n/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
A Gal4-hFXR fusion construct reporter system was used as the primary assay to characterize compound activity. A construct including 5 copies of the G...

US Patent US10730863 (2020)


BindingDB Entry DOI: 10.7270/Q2PR802B
More data for this
Ligand-Target Pair