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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with all data for entry = 50043897   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))
BDBM50448129
PNG
(CHEMBL3122144)
Show SMILES C[C@H](CCC=C(C)C)[C@H]1CCC2=C3CC[C@H]4C(=C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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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PC cid
PC sid
UniChem

Similars

Article
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
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
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
PDB

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antibodypedia
GoogleScholar
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
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
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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antibodypedia
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Purchase

CHEBI
DrugBank
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
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