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PubMed code 24388834

Compile data set for download or QSAR
Found 3 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
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448128
PNG
(CHEMBL3122141)
Show SMILES CC(C)[C@H](C)CC[C@@H](C)[C@H]1CCC2=C3CC[C@H]4[C@H](C)[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C |r,c:12|
Show InChI InChI=1S/C29H50O/c1-18(2)19(3)8-9-20(4)23-12-13-25-22-10-11-24-21(5)27(30)15-17-29(24,7)26(22)14-16-28(23,25)6/h18-21,23-24,26-27,30H,8-17H2,1-7H3/t19-,20-,21+,23-,24+,26+,27-,28-,29+/m1/s1
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n/an/an/an/a 1.80E+4n/an/an/an/a



Universit£ di Napoli"Federico II"

Curated by ChEMBL


Assay Description
Agonist activity at human full-length PXR transfected in human HepG2 cells co-transfected with pSG5-RXR assessed as induction of transactivation by d...

Eur J Med Chem 73: 126-34 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.005
BindingDB Entry DOI: 10.7270/Q2H70H9X
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50347620
PNG
(RIFAXIMIN | Rifacol | Rifaxidin)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c4nc5cc(C)ccn5c4c(NC(=O)\C(C)=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@@H]1C)c(O)c2c(O)c3C |r,c:32,t:3,34|
Show InChI InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22+,23+,24+,27-,35-,36+,39+,43-/m0/s1
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n/an/an/an/a 4.00E+3n/an/an/an/a



Universit£ di Napoli"Federico II"

Curated by ChEMBL


Assay Description
Agonist activity at human full-length PXR transfected in human HepG2 cells co-transfected with pSG5-RXR assessed as induction of transactivation by d...

Eur J Med Chem 73: 126-34 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.005
BindingDB Entry DOI: 10.7270/Q2H70H9X
More data for this
Ligand-Target Pair
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50448129
PNG
(CHEMBL3122144)
Show SMILES [#6]-[#6@H](-[#6]-[#6]\[#6]=[#6](\[#6])-[#6])-[#6@H]1-[#6]-[#6]-[#6]2=[#6]-3-[#6]-[#6]-[#6@H]4-[#6](=[#6])-[#6@@H](-[#8])-[#6]-[#6][C@]4([#6])[#6@H]-3-[#6]-[#6][C@]12[#6] |r,c:11|
Show InChI InChI=1S/C28H44O/c1-18(2)8-7-9-19(3)22-12-13-24-21-10-11-23-20(4)26(29)15-17-28(23,6)25(21)14-16-27(22,24)5/h8,19,22-23,25-26,29H,4,7,9-17H2,1-3,5-6H3/t19-,22-,23+,25+,26+,27-,28+/m1/s1
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PubMed
n/an/an/an/a 2.10E+4n/an/an/an/a



Universit£ di Napoli"Federico II"

Curated by ChEMBL


Assay Description
Agonist activity at human full-length PXR transfected in human HepG2 cells co-transfected with pSG5-RXR assessed as induction of transactivation by d...

Eur J Med Chem 73: 126-34 (2014)


Article DOI: 10.1016/j.ejmech.2013.12.005
BindingDB Entry DOI: 10.7270/Q2H70H9X
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%