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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with all data for entry = 50033582   
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
Pregnane X receptor


(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
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
Purchase

CHEBI
DrugBank
PC cid
PC sid
PDB
UniChem

Patents

Article
PubMed
n/an/an/an/a 2.20E+3n/an/an/an/a



Universita di Napoli Federico II

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in HepG2 cells after 18 hrs by luciferase reporter gene assay


J Med Chem 54: 4590-9 (2011)


Article DOI: 10.1021/jm200241s
BindingDB Entry DOI: 10.7270/Q2W37WP3
More data for this
Ligand-Target Pair
Pregnane X receptor


(Homo sapiens (Human))
BDBM50347619
PNG
(CHEMBL1649712 | Solomonsterol A)
Show SMILES C[C@H](CCCOS([O-])(=O)=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](OS([O-])(=O)=O)[C@H](C[C@]4(C)[C@H]3CC[C@]12C)OS([O-])(=O)=O
Show InChI InChI=1S/C24H42O12S3/c1-15(5-4-12-34-37(25,26)27)18-8-9-19-17-7-6-16-13-21(35-38(28,29)30)22(36-39(31,32)33)14-24(16,3)20(17)10-11-23(18,19)2/h15-22H,4-14H2,1-3H3,(H,25,26,27)(H,28,29,30)(H,31,32,33)/p-3/t15-,16+,17+,18-,19+,20+,21+,22+,23-,24+/m1/s1
PDB

UniProtKB/SwissProt

antibodypedia
GoogleScholar
CHEMBL
KEGG
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 5.20E+3n/an/an/an/a



Universita di Napoli Federico II

Curated by ChEMBL


Assay Description
Transactivation of human PXR expressed in HepG2 cells after 18 hrs by luciferase reporter gene assay


J Med Chem 54: 4590-9 (2011)


Article DOI: 10.1021/jm200241s
BindingDB Entry DOI: 10.7270/Q2W37WP3
More data for this
Ligand-Target Pair