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PubMed code 16236498

Compile data set for download or QSAR
Found 14 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 (Human))
BDBM50175652
PNG
(CHEMBL200667 | Dodecanoic acid (S)-1-{2-[(S)-3-({2...)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OCCNC(=O)C(Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C51H91N2O12P/c1-4-7-10-13-15-17-18-20-21-24-27-30-48(55)53-44(42-64-66(60,61)63-39-37-52-50(57)47(51(58)59)40-43-32-34-45(54)35-33-43)41-62-38-36-46(29-26-23-12-9-6-3)65-49(56)31-28-25-22-19-16-14-11-8-5-2/h32-35,44,46-47,54H,4-31,36-42H2,1-3H3,(H,52,57)(H,53,55)(H,58,59)(H,60,61)/t44-,46-,47?/m0/s1
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n/an/a 80n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Antagonistic potency at human TLR4 expressed in HEK293 cells


Bioorg Med Chem Lett 15: 5494-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.080
BindingDB Entry DOI: 10.7270/Q2M9087R
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50175656
PNG
(CHEMBL200398 | Dodecanoic acid (S)-1-{2-[(R)-3-({2...)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OCCNC(=O)C(Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C51H91N2O12P/c1-4-7-10-13-15-17-18-20-21-24-27-30-48(55)53-44(42-64-66(60,61)63-39-37-52-50(57)47(51(58)59)40-43-32-34-45(54)35-33-43)41-62-38-36-46(29-26-23-12-9-6-3)65-49(56)31-28-25-22-19-16-14-11-8-5-2/h32-35,44,46-47,54H,4-31,36-42H2,1-3H3,(H,52,57)(H,53,55)(H,58,59)(H,60,61)/t44-,46+,47?/m1/s1
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n/an/a 160n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Antagonistic potency at human TLR4 expressed in HEK293 cells


Bioorg Med Chem Lett 15: 5494-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.080
BindingDB Entry DOI: 10.7270/Q2M9087R
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50175653
PNG
(CHEMBL200140 | Dodecanoic acid (R)-1-{2-[(S)-3-({2...)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OCCNC(=O)C(Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C51H91N2O12P/c1-4-7-10-13-15-17-18-20-21-24-27-30-48(55)53-44(42-64-66(60,61)63-39-37-52-50(57)47(51(58)59)40-43-32-34-45(54)35-33-43)41-62-38-36-46(29-26-23-12-9-6-3)65-49(56)31-28-25-22-19-16-14-11-8-5-2/h32-35,44,46-47,54H,4-31,36-42H2,1-3H3,(H,52,57)(H,53,55)(H,58,59)(H,60,61)/t44-,46+,47?/m0/s1
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n/an/a 250n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Antagonistic potency at human TLR4 expressed in HEK293 cells


Bioorg Med Chem Lett 15: 5494-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.080
BindingDB Entry DOI: 10.7270/Q2M9087R
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))
BDBM50175651
PNG
(CHEMBL382272 | Dodecanoic acid (R)-1-{2-[(R)-3-({2...)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OCCNC(=O)C(Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C51H91N2O12P/c1-4-7-10-13-15-17-18-20-21-24-27-30-48(55)53-44(42-64-66(60,61)63-39-37-52-50(57)47(51(58)59)40-43-32-34-45(54)35-33-43)41-62-38-36-46(29-26-23-12-9-6-3)65-49(56)31-28-25-22-19-16-14-11-8-5-2/h32-35,44,46-47,54H,4-31,36-42H2,1-3H3,(H,52,57)(H,53,55)(H,58,59)(H,60,61)/t44-,46-,47?/m1/s1
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n/an/a 350n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Antagonistic potency at human TLR4 expressed in HEK293 cells


Bioorg Med Chem Lett 15: 5494-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.080
BindingDB Entry DOI: 10.7270/Q2M9087R
More data for this
Ligand-Target Pair
Toll-like receptor 2 (TLR2)


(Homo sapiens (Human))
BDBM50175650
PNG
(CHEMBL383597 | Dodecanoic acid (R)-1-{2-[(S)-3-({2...)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCNC(=O)C(Cc1ccc(O)cc1)C(O)=O)C(=O)NCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC
Show InChI InChI=1S/C51H90N3O12P/c1-4-7-10-13-15-17-18-20-21-24-27-30-47(56)54-46(41-65-67(62,63)64-39-38-53-49(58)45(51(60)61)40-42-32-34-43(55)35-33-42)50(59)52-37-36-44(29-26-23-12-9-6-3)66-48(57)31-28-25-22-19-16-14-11-8-5-2/h32-35,44-46,55H,4-31,36-41H2,1-3H3,(H,52,59)(H,53,58)(H,54,56)(H,60,61)(H,62,63)/t44-,45?,46+/m1/s1
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n/an/a 900n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Antagonistic potency at TLR2 expressed in HEK293 cells


Bioorg Med Chem Lett 15: 5494-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.080
BindingDB Entry DOI: 10.7270/Q2M9087R
More data for this
Ligand-Target Pair
Toll-like receptor 2 (TLR2)


(Homo sapiens (Human))
BDBM50175655
PNG
(CHEMBL372577 | Dodecanoic acid (R)-1-{2-[(S)-3-({2...)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCNC(=O)C(Cc1ccc(O)cc1)C(O)=O)C(=O)OCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC
Show InChI InChI=1S/C51H89N2O13P/c1-4-7-10-13-15-17-18-20-21-24-27-30-47(55)53-46(41-65-67(61,62)64-39-37-52-49(57)45(50(58)59)40-42-32-34-43(54)35-33-42)51(60)63-38-36-44(29-26-23-12-9-6-3)66-48(56)31-28-25-22-19-16-14-11-8-5-2/h32-35,44-46,54H,4-31,36-41H2,1-3H3,(H,52,57)(H,53,55)(H,58,59)(H,61,62)/t44-,45?,46+/m1/s1
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n/an/a 950n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Antagonistic potency at TLR2 expressed in HEK293 cells


Bioorg Med Chem Lett 15: 5494-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.080
BindingDB Entry DOI: 10.7270/Q2M9087R
More data for this
Ligand-Target Pair
Toll-like receptor 2 (TLR2)


(Homo sapiens (Human))
BDBM50175654
PNG
(CHEMBL190383 | Tetradecanoic acid (R)-2-({2-[2-car...)
Show SMILES CCCCCCCCCCCCCC(=O)O[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OCCNC(=O)C(Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C51H90NO13P/c1-4-7-10-13-15-17-18-20-22-25-28-31-49(55)65-46(42-63-66(59,60)62-39-37-52-50(56)47(51(57)58)40-43-32-34-44(53)35-33-43)41-61-38-36-45(29-26-23-12-9-6-3)64-48(54)30-27-24-21-19-16-14-11-8-5-2/h32-35,45-47,53H,4-31,36-42H2,1-3H3,(H,52,56)(H,57,58)(H,59,60)/t45-,46-,47?/m1/s1
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n/an/a 1.25E+3n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Antagonistic potency at TLR2 expressed in HEK293 cells


Bioorg Med Chem Lett 15: 5494-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.080
BindingDB Entry DOI: 10.7270/Q2M9087R
More data for this
Ligand-Target Pair
Toll-like receptor 2 (TLR2)


(Homo sapiens (Human))
BDBM50175651
PNG
(CHEMBL382272 | Dodecanoic acid (R)-1-{2-[(R)-3-({2...)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OCCNC(=O)C(Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C51H91N2O12P/c1-4-7-10-13-15-17-18-20-21-24-27-30-48(55)53-44(42-64-66(60,61)63-39-37-52-50(57)47(51(58)59)40-43-32-34-45(54)35-33-43)41-62-38-36-46(29-26-23-12-9-6-3)65-49(56)31-28-25-22-19-16-14-11-8-5-2/h32-35,44,46-47,54H,4-31,36-42H2,1-3H3,(H,52,57)(H,53,55)(H,58,59)(H,60,61)/t44-,46-,47?/m1/s1
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n/an/a 1.60E+3n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Antagonistic activity at TLR in human PBMC


Bioorg Med Chem Lett 15: 5494-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.080
BindingDB Entry DOI: 10.7270/Q2M9087R
More data for this
Ligand-Target Pair
Toll-like receptor 2 (TLR2)


(Homo sapiens (Human))
BDBM50175658
PNG
(CHEMBL200206 | Dodecanoic acid (R)-1-{2-[(R)-3-(hy...)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OCCNC(=O)CCc1ccc(O)cc1
Show InChI InChI=1S/C50H91N2O10P/c1-4-7-10-13-15-17-18-20-21-24-27-30-49(55)52-45(43-61-63(57,58)60-41-39-51-48(54)37-34-44-32-35-46(53)36-33-44)42-59-40-38-47(29-26-23-12-9-6-3)62-50(56)31-28-25-22-19-16-14-11-8-5-2/h32-33,35-36,45,47,53H,4-31,34,37-43H2,1-3H3,(H,51,54)(H,52,55)(H,57,58)/t45-,47-/m1/s1
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n/an/a 2.15E+3n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Antagonistic potency at TLR2 expressed in HEK293 cells


Bioorg Med Chem Lett 15: 5494-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.080
BindingDB Entry DOI: 10.7270/Q2M9087R
More data for this
Ligand-Target Pair
Toll-like receptor 2 (TLR2)


(Homo sapiens (Human))
BDBM50175651
PNG
(CHEMBL382272 | Dodecanoic acid (R)-1-{2-[(R)-3-({2...)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OCCNC(=O)C(Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C51H91N2O12P/c1-4-7-10-13-15-17-18-20-21-24-27-30-48(55)53-44(42-64-66(60,61)63-39-37-52-50(57)47(51(58)59)40-43-32-34-45(54)35-33-43)41-62-38-36-46(29-26-23-12-9-6-3)65-49(56)31-28-25-22-19-16-14-11-8-5-2/h32-35,44,46-47,54H,4-31,36-42H2,1-3H3,(H,52,57)(H,53,55)(H,58,59)(H,60,61)/t44-,46-,47?/m1/s1
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n/an/a 3.07E+3n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Antagonistic potency at TLR2 expressed in HEK293 cells


Bioorg Med Chem Lett 15: 5494-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.080
BindingDB Entry DOI: 10.7270/Q2M9087R
More data for this
Ligand-Target Pair
Toll-like receptor 2 (TLR2)


(Homo sapiens (Human))
BDBM50175657
PNG
(CHEMBL380585 | N-(2-{[(R)-3-((R)-3-Dodecanoylamino...)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@@H](CCCCCCC)NC(=O)CCCCCCCCCCC)COP(O)(=O)OCCNC(=O)C(Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C51H92N3O11P/c1-4-7-10-13-15-17-18-20-22-25-28-31-49(57)54-45(42-65-66(61,62)64-39-37-52-50(58)47(51(59)60)40-43-32-34-46(55)35-33-43)41-63-38-36-44(29-26-23-12-9-6-3)53-48(56)30-27-24-21-19-16-14-11-8-5-2/h32-35,44-45,47,55H,4-31,36-42H2,1-3H3,(H,52,58)(H,53,56)(H,54,57)(H,59,60)(H,61,62)/t44-,45-,47?/m1/s1
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n/an/a 5.20E+3n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Antagonistic potency at TLR2 expressed in HEK293 cells


Bioorg Med Chem Lett 15: 5494-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.080
BindingDB Entry DOI: 10.7270/Q2M9087R
More data for this
Ligand-Target Pair
Toll-like receptor 2 (TLR2)


(Homo sapiens (Human))
BDBM50175656
PNG
(CHEMBL200398 | Dodecanoic acid (S)-1-{2-[(R)-3-({2...)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OCCNC(=O)C(Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C51H91N2O12P/c1-4-7-10-13-15-17-18-20-21-24-27-30-48(55)53-44(42-64-66(60,61)63-39-37-52-50(57)47(51(58)59)40-43-32-34-45(54)35-33-43)41-62-38-36-46(29-26-23-12-9-6-3)65-49(56)31-28-25-22-19-16-14-11-8-5-2/h32-35,44,46-47,54H,4-31,36-42H2,1-3H3,(H,52,57)(H,53,55)(H,58,59)(H,60,61)/t44-,46+,47?/m1/s1
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n/an/a 6.46E+3n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Antagonistic potency at TLR2 expressed in HEK293 cells


Bioorg Med Chem Lett 15: 5494-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.080
BindingDB Entry DOI: 10.7270/Q2M9087R
More data for this
Ligand-Target Pair
Toll-like receptor 2 (TLR2)


(Homo sapiens (Human))
BDBM50175652
PNG
(CHEMBL200667 | Dodecanoic acid (S)-1-{2-[(S)-3-({2...)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@@H](COCC[C@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OCCNC(=O)C(Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C51H91N2O12P/c1-4-7-10-13-15-17-18-20-21-24-27-30-48(55)53-44(42-64-66(60,61)63-39-37-52-50(57)47(51(58)59)40-43-32-34-45(54)35-33-43)41-62-38-36-46(29-26-23-12-9-6-3)65-49(56)31-28-25-22-19-16-14-11-8-5-2/h32-35,44,46-47,54H,4-31,36-42H2,1-3H3,(H,52,57)(H,53,55)(H,58,59)(H,60,61)/t44-,46-,47?/m0/s1
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n/an/a 6.90E+3n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Antagonistic potency at TLR2 expressed in HEK293 cells


Bioorg Med Chem Lett 15: 5494-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.080
BindingDB Entry DOI: 10.7270/Q2M9087R
More data for this
Ligand-Target Pair
Toll-like receptor 2 (TLR2)


(Homo sapiens (Human))
BDBM50175653
PNG
(CHEMBL200140 | Dodecanoic acid (R)-1-{2-[(S)-3-({2...)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@@H](COCC[C@@H](CCCCCCC)OC(=O)CCCCCCCCCCC)COP(O)(=O)OCCNC(=O)C(Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C51H91N2O12P/c1-4-7-10-13-15-17-18-20-21-24-27-30-48(55)53-44(42-64-66(60,61)63-39-37-52-50(57)47(51(58)59)40-43-32-34-45(54)35-33-43)41-62-38-36-46(29-26-23-12-9-6-3)65-49(56)31-28-25-22-19-16-14-11-8-5-2/h32-35,44,46-47,54H,4-31,36-42H2,1-3H3,(H,52,57)(H,53,55)(H,58,59)(H,60,61)/t44-,46+,47?/m0/s1
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n/an/a 2.20E+4n/an/an/an/an/an/a



Eisai Research Institute

Curated by ChEMBL


Assay Description
Antagonistic potency at TLR2 expressed in HEK293 cells


Bioorg Med Chem Lett 15: 5494-8 (2005)


Article DOI: 10.1016/j.bmcl.2005.08.080
BindingDB Entry DOI: 10.7270/Q2M9087R
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%