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Compile Data Set for Download or QSAR

Found 1 hit Enz. Inhib. hit(s) with Target = 'Nuclear receptor subfamily 1 group I member 2' and Ligand = 'BDBM50386752'   
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))		BDBM50386752
PNG
(CHEMBL2046887)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c4nc5c(OCCCCN6CCN(CC6)C(=O)Cn6ccnc6)cccc5oc4c(NC(=O)C(C)=CC=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,w:50.54,47.52,t:3|
Show InChI InChI=1S/C56H68N6O14/c1-30-14-12-15-31(2)55(70)59-46-50(68)42-41(45-53(46)75-39-17-13-16-38(44(39)58-45)72-26-11-10-20-60-22-24-62(25-23-60)40(64)28-61-21-19-57-29-61)43-52(35(6)49(42)67)76-56(8,54(43)69)73-27-18-37(71-9)32(3)51(74-36(7)63)34(5)48(66)33(4)47(30)65/h12-19,21,27,29-30,32-34,37,47-48,51,65-67H,10-11,20,22-26,28H2,1-9H3,(H,59,70)/b14-12?,27-18+,31-15?/t30-,32+,33+,34+,37-,47-,48+,51+,56-/m0/s1
PDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem
Article
PubMed
n/an/an/an/a 5.50E+3n/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Activation of PXR in human DPX2 cells after 24 hrs by luciferase reporter gene assay

J Med Chem 55: 3814-26 (2012)


Article DOI: 10.1021/jm201716n
BindingDB Entry DOI: 10.7270/Q2GH9K0K
More data for this
Ligand-Target Pair