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PubMed code 25252784

Compile data set for download or QSAR
Found 3 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
Toll-like receptor 4


(Homo sapiens)
BDBM50028262
PNG
(CHEMBL3354640)
Show SMILES CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](OC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCC)[C@H](O)[C@@H]2OC)O[C@H](CO)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C91H171NO25P2/c1-8-14-20-26-32-37-38-43-49-55-61-67-81(97)111-75(64-58-52-47-41-35-29-23-17-11-4)70-83(99)115-88-84(92-78(94)68-73(62-56-50-45-39-33-27-21-15-9-2)109-79(95)65-60-54-48-42-36-30-24-18-12-5)90(112-76(71-93)87(88)117-119(104,105)106)116-91-89(107-7)85(100)86(77(113-91)72-108-118(101,102)103)114-82(98)69-74(63-57-51-46-40-34-28-22-16-10-3)110-80(96)66-59-53-44-31-25-19-13-6/h73-77,84-91,93,100H,8-72H2,1-7H3,(H,92,94)(H2,101,102,103)(H2,104,105,106)/t73-,74+,75-,76-,77-,84-,85+,86-,87-,88-,89+,90-,91-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
n/an/an/an/a 0.0800n/an/an/an/a



University of Natural Resources and Life Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TLR4 expressed in HEK293 cells coexpressed with human MD2/CD14 assessed as activation of NFkappaB signaling after 20 to 24 ...


J Med Chem 57: 8056-71 (2014)


Article DOI: 10.1021/jm500946r
BindingDB Entry DOI: 10.7270/Q2V69M5J
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens)
BDBM50028261
PNG
(CHEMBL3354639)
Show SMILES CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@H]2O[C@H](COP(O)(O)=O)[C@@H](OC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](O)[C@@H]2OC)O[C@H](CO)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C93H175NO25P2/c1-8-14-20-26-32-38-39-45-51-57-63-69-83(99)113-77(66-60-54-48-42-35-29-23-17-11-4)72-85(101)117-90-86(94-80(96)70-75(64-58-52-46-40-33-27-21-15-9-2)111-81(97)67-61-55-49-43-36-30-24-18-12-5)92(114-78(73-95)89(90)119-121(106,107)108)118-93-91(109-7)87(102)88(79(115-93)74-110-120(103,104)105)116-84(100)71-76(65-59-53-47-41-34-28-22-16-10-3)112-82(98)68-62-56-50-44-37-31-25-19-13-6/h75-79,86-93,95,102H,8-74H2,1-7H3,(H,94,96)(H2,103,104,105)(H2,106,107,108)/t75-,76+,77-,78-,79-,86-,87+,88-,89-,90-,91+,92-,93-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 0.400n/an/an/an/a



University of Natural Resources and Life Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TLR4 expressed in HEK293 cells coexpressed with human MD2/CD14 assessed as activation of NFkappaB signaling after 20 to 24 ...


J Med Chem 57: 8056-71 (2014)


Article DOI: 10.1021/jm500946r
BindingDB Entry DOI: 10.7270/Q2V69M5J
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens)
BDBM50028263
PNG
(CHEMBL3354641)
Show SMILES CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@@H](NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@@H](O[C@H]2O[C@H](CO)[C@@H](OC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)[C@H](O)[C@@H]2OC)O[C@H](CO)[C@H]1OP(O)(O)=O
Show InChI InChI=1S/C93H174NO22P/c1-8-14-20-26-32-38-39-45-51-57-63-69-83(100)110-77(66-60-54-48-42-35-29-23-17-11-4)72-85(102)114-90-86(94-80(97)70-75(64-58-52-46-40-33-27-21-15-9-2)108-81(98)67-61-55-49-43-36-30-24-18-12-5)92(111-79(74-96)89(90)116-117(104,105)106)115-93-91(107-7)87(103)88(78(73-95)112-93)113-84(101)71-76(65-59-53-47-41-34-28-22-16-10-3)109-82(99)68-62-56-50-44-37-31-25-19-13-6/h75-79,86-93,95-96,103H,8-74H2,1-7H3,(H,94,97)(H2,104,105,106)/t75-,76+,77-,78-,79-,86-,87+,88-,89-,90-,91+,92-,93-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Patents


Similars

Article
PubMed
n/an/an/an/a 31n/an/an/an/a



University of Natural Resources and Life Sciences

Curated by ChEMBL


Assay Description
Agonist activity at human TLR4 expressed in HEK293 cells coexpressed with human MD2/CD14 assessed as activation of NFkappaB signaling after 20 to 24 ...


J Med Chem 57: 8056-71 (2014)


Article DOI: 10.1021/jm500946r
BindingDB Entry DOI: 10.7270/Q2V69M5J
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%