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PubMed code 22452568

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
Nuclear receptor subfamily 1 group I member 2


(Homo sapiens (Human))		BDBM50370232
PNG
(BA-41166E | L-5103 | RIFAMPIN | Rifadin | Rifampic...)
Show SMILES CO[C@H]1\C=C\O[C@@]2(C)Oc3c(C2=O)c2c(O)c(\C=N\N4CCN(C)CC4)c(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:33,t:3,35|
Show InChI InChI=1S/C43H58N4O12/c1-21-12-11-13-22(2)42(55)45-33-28(20-44-47-17-15-46(9)16-18-47)37(52)30-31(38(33)53)36(51)26(6)40-32(30)41(54)43(8,59-40)57-19-14-29(56-10)23(3)39(58-27(7)48)25(5)35(50)24(4)34(21)49/h11-14,19-21,23-25,29,34-35,39,49-53H,15-18H2,1-10H3,(H,45,55)/b12-11+,19-14+,22-13-,44-20+/t21-,23+,24+,25+,29-,34-,35+,39+,43-/m0/s1
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PDB
Article
PubMed
n/an/an/an/a 2.30E+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		3D
3D Structure (crystal)
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

antibodypedia
GoogleScholar
AffyNet 
CHEMBL
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
* indicates data uncertainty>20%