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PubMed code 27372840

Compile data set for download or QSAR
Found 2 hits of Enzyme Inhibition Constant Data   
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
Bile acid receptor


(Homo sapiens (Human))		BDBM50189886
PNG
(CHEMBL2398426)
Show SMILES CC(C)c1onc(c1COc1ccc(\C=C\c2cccc(c2)C(=O)NNC(=S)Nc2ccc(c(c2)C(O)=O)-c2c3ccc(O)cc3oc3cc(=O)ccc23)c(Cl)c1)-c1c(Cl)cccc1Cl |(13.5,-6.25,;12.87,-4.85,;13.77,-3.6,;11.34,-4.69,;10.56,-3.36,;9.06,-3.69,;8.9,-5.22,;10.31,-5.84,;10.64,-7.35,;12.11,-7.82,;12.43,-9.32,;13.89,-9.78,;14.22,-11.28,;13.08,-12.33,;13.41,-13.83,;14.88,-14.3,;15.2,-15.8,;14.07,-16.84,;14.39,-18.34,;15.86,-18.81,;17,-17.76,;16.67,-16.26,;18.48,-18.22,;19.61,-17.18,;18.81,-19.73,;20.28,-20.19,;21.41,-19.15,;21.08,-17.65,;22.88,-19.61,;24.02,-18.57,;23.68,-17.08,;24.81,-16.03,;26.28,-16.5,;26.62,-18,;25.48,-19.04,;28.09,-18.47,;28.42,-19.97,;29.63,-18.47,;27.41,-15.46,;27.07,-13.96,;25.61,-13.49,;25.28,-11.99,;26.42,-10.95,;26.1,-9.44,;27.89,-11.42,;28.22,-12.92,;29.68,-13.38,;30.01,-14.89,;31.47,-15.35,;31.79,-16.85,;33.25,-17.32,;30.65,-17.88,;29.2,-17.41,;28.88,-15.92,;11.61,-11.85,;10.47,-12.89,;11.29,-10.35,;7.57,-5.99,;6.23,-5.23,;6.23,-3.69,;4.91,-6,;4.9,-7.54,;6.24,-8.31,;7.58,-7.54,;8.91,-8.31,)|
Show InChI InChI=1S/C49H35Cl3N4O8S/c1-25(2)46-37(45(56-64-46)44-38(50)7-4-8-39(44)51)24-62-32-15-11-27(40(52)23-32)10-9-26-5-3-6-28(19-26)47(59)54-55-49(65)53-29-12-16-33(36(20-29)48(60)61)43-34-17-13-30(57)21-41(34)63-42-22-31(58)14-18-35(42)43/h3-23,25,57H,24H2,1-2H3,(H,54,59)(H,60,61)(H2,53,55,65)/b10-9+
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Article
PubMed
n/an/an/an/a 550n/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin)

Bioorg Med Chem 24: 3986-3993 (2016)


Article DOI: 10.1016/j.bmc.2016.06.039
BindingDB Entry DOI: 10.7270/Q2GH9KW7
More data for this
Ligand-Target Pair
Bile acid receptor


(Homo sapiens (Human))		BDBM21674
PNG
((4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-5,9-dihyd...)
Show SMILES [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O
Show InChI InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
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PubMed
n/an/an/an/a 1.30E+4n/an/an/an/a



Beckman Research Institute

Curated by ChEMBL


Assay Description
Agonist activity at FXR (unknown origin)

Bioorg Med Chem 24: 3986-3993 (2016)


Article DOI: 10.1016/j.bmc.2016.06.039
BindingDB Entry DOI: 10.7270/Q2GH9KW7
More data for this
Ligand-Target Pair		3D
3D Structure (crystal)
* indicates data uncertainty>20%