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Compile Data Set for Download or QSAR

Found 3 hits with Last Name = 'smillie' and Initial = 't'   
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
Nitric oxide synthase, inducible


(Mus musculus (mouse))
BDBM50433441
PNG
(PARTHENOLIDE)
Show SMILES C\C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)C(=C)[C@@H]2CC1 |r,c:1|
Show InChI InChI=1S/C15H20O3/c1-9-5-4-8-15(3)13(18-15)12-11(7-6-9)10(2)14(16)17-12/h5,11-13H,2,4,6-8H2,1,3H3/b9-5+/t11-,12-,13-,15+/m0/s1
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PC sid
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Article
PubMed
n/an/a 1.05E+3n/an/an/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Inhibition of iNOS in mouse RAW264.7 cells assessed as LPS-induced nitric oxide production treated for 30 mins followed by LPS challenge measured aft...


J Nat Prod 77: 509-15 (2014)


Article DOI: 10.1021/np400780n
BindingDB Entry DOI: 10.7270/Q2DF6SPK
More data for this
Ligand-Target Pair
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM17638
PNG
(2-{1-[(4-chlorophenyl)carbonyl]-5-methoxy-2-methyl...)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(O)=O)c2c1
Show InChI InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23)
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Article
PubMed
n/an/an/an/a 5.00E+4n/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Activation of GAL4 fused human PPARgamma ligand binding domain transfected in african green monkey CV1 cells by CAT reporter assay


J Nat Prod 69: 547-52 (2006)


Article DOI: 10.1021/np050397q
BindingDB Entry DOI: 10.7270/Q2P26XWM
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Peroxisome proliferator-activated receptor gamma


(Homo sapiens (Human))
BDBM50117090
PNG
((E,E)-Psammaplin A | 3-(3-Bromo-4-hydroxy-phenyl)-...)
Show SMILES Oc1ccc(CC(N=O)C(=O)NCCSSCCNC(=O)C(Cc2ccc(O)c(Br)c2)N=O)cc1Br
Show InChI InChI=1S/C22H24Br2N4O6S2/c23-15-9-13(1-3-19(15)29)11-17(27-33)21(31)25-5-7-35-36-8-6-26-22(32)18(28-34)12-14-2-4-20(30)16(24)10-14/h1-4,9-10,17-18,29-30H,5-8,11-12H2,(H,25,31)(H,26,32)
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Article
PubMed
n/an/an/an/a 5.70E+3n/an/an/an/a



University of Mississippi

Curated by ChEMBL


Assay Description
Activation of PPARgamma (unknown origin) transfected in human MCF7 cells by luciferase reporter gene assay


J Nat Prod 69: 547-52 (2006)


Article DOI: 10.1021/np050397q
BindingDB Entry DOI: 10.7270/Q2P26XWM
More data for this
Ligand-Target Pair