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Compile Data Set for Download or QSAR

Found 4 hits from Curators of the University of Missouri   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Tumor necrosis factor (TNF-alpha)


(Homo sapiens (Human))
BDBM178477
PNG
(US9120838, 24)
Show SMILES CCCCCCCCCCCCCCO[C@H]1[C@@H](OC)O[C@H](COC(=O)CCC(=O)OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc23)C(O)=O)[C@@H](OC)[C@@H]1OCCCCCCCCCCCCCC
Show InChI InChI=1S/C58H91NO13/c1-5-7-9-11-13-15-17-19-21-23-25-31-39-67-54-53(65-3)50(72-57(66-4)55(54)68-40-32-26-24-22-20-18-16-14-12-10-8-6-2)43-70-52(61)38-37-51(60)69-42-49(56(62)63)59-58(64)71-41-48-46-35-29-27-33-44(46)45-34-28-30-36-47(45)48/h27-30,33-36,48-50,53-55,57H,5-26,31-32,37-43H2,1-4H3,(H,59,64)(H,62,63)/t49-,50+,53+,54-,55+,57-/m0/s1
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PC cid
PC sid
UniChem

Similars

US Patent
n/an/a 500n/an/an/an/an/an/a



Curators of the University of Missouri

US Patent


Assay Description
The inhibitory activity of the novel conjugates on LPS-induced TNFα production was investigated in vitro using THP-1 macrophages. THP-1 macropha...


US Patent US9120838 (2015)


BindingDB Entry DOI: 10.7270/Q2FQ9VCK
More data for this
Ligand-Target Pair
Tumor necrosis factor (TNF-alpha)


(Homo sapiens (Human))
BDBM178478
PNG
(US9120838, 19)
Show SMILES CCCCCCCCCCCCCCO[C@H]1C(O)O[C@H](COC(=O)CCC(=O)OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc23)C(O)=O)C(OC)[C@@H]1OCCCCCCCCCCCCCC
Show InChI InChI=1S/C57H89NO13/c1-4-6-8-10-12-14-16-18-20-22-24-30-38-66-53-52(65-3)49(71-56(63)54(53)67-39-31-25-23-21-19-17-15-13-11-9-7-5-2)42-69-51(60)37-36-50(59)68-41-48(55(61)62)58-57(64)70-40-47-45-34-28-26-32-43(45)44-33-27-29-35-46(44)47/h26-29,32-35,47-49,52-54,56,63H,4-25,30-31,36-42H2,1-3H3,(H,58,64)(H,61,62)/t48-,49+,52?,53-,54+,56?/m0/s1
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US Patent
n/an/a 3.00E+3n/an/an/an/an/an/a



Curators of the University of Missouri

US Patent


Assay Description
The inhibitory activity of the novel conjugates on LPS-induced TNFα production was investigated in vitro using THP-1 macrophages. THP-1 macropha...


US Patent US9120838 (2015)


BindingDB Entry DOI: 10.7270/Q2FQ9VCK
More data for this
Ligand-Target Pair
Tumor necrosis factor (TNF-alpha)


(Homo sapiens (Human))
BDBM60601
PNG
(US9120838, 4)
Show SMILES CCCCCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](C[N+](C)(C)C2CCCC2)O[C@H](OC)[C@@H]1OCCCCCCCCCCCCCC
Show InChI InChI=1S/C42H84NO5/c1-6-8-10-12-14-16-18-20-22-24-26-30-34-46-40-39(44)38(36-43(3,4)37-32-28-29-33-37)48-42(45-5)41(40)47-35-31-27-25-23-21-19-17-15-13-11-9-7-2/h37-42,44H,6-36H2,1-5H3/q+1/t38-,39-,40+,41-,42+/m1/s1
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PC cid
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US Patent
n/an/a 6.00E+3n/an/an/an/an/an/a



Curators of the University of Missouri

US Patent


Assay Description
The inhibitory activity of the novel conjugates on LPS-induced TNFα production was investigated in vitro using THP-1 macrophages. THP-1 macropha...


US Patent US9120838 (2015)


BindingDB Entry DOI: 10.7270/Q2FQ9VCK
More data for this
Ligand-Target Pair
Tumor necrosis factor (TNF-alpha)


(Homo sapiens (Human))
BDBM178479
PNG
(US9120838, 11)
Show SMILES COC1C(COC(=O)CCC(=O)OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc23)C(O)=O)OC(O)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
Show InChI InChI=1S/C43H45NO13/c1-51-38-35(57-42(49)40(55-23-28-14-6-3-7-15-28)39(38)54-22-27-12-4-2-5-13-27)26-53-37(46)21-20-36(45)52-25-34(41(47)48)44-43(50)56-24-33-31-18-10-8-16-29(31)30-17-9-11-19-32(30)33/h2-19,33-35,38-40,42,49H,20-26H2,1H3,(H,44,50)(H,47,48)/t34-,35?,38?,39-,40+,42?/m0/s1
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PC cid
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UniChem

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US Patent
n/an/a 4.60E+4n/an/an/an/an/an/a



Curators of the University of Missouri

US Patent


Assay Description
The inhibitory activity of the novel conjugates on LPS-induced TNFα production was investigated in vitro using THP-1 macrophages. THP-1 macropha...


US Patent US9120838 (2015)


BindingDB Entry DOI: 10.7270/Q2FQ9VCK
More data for this
Ligand-Target Pair