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PubMed code 29494148

Compile data set for download or QSAR
Found 10 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))		BDBM50255625
PNG
(CHEMBL4070714)
Show SMILES [Na+].[Na+].CCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)([O-])=O)O[C@H](CO)[C@@H](OP(O)([O-])=O)[C@@H]1OC(=O)CCCCCCCCCCC |r|
Show InChI InChI=1S/C30H59NO13P2.2Na/c1-3-5-7-9-11-13-15-17-19-21-25(33)31-27-29(42-26(34)22-20-18-16-14-12-10-8-6-4-2)28(43-45(35,36)37)24(23-32)41-30(27)44-46(38,39)40;;/h24,27-30,32H,3-23H2,1-2H3,(H,31,33)(H2,35,36,37)(H2,38,39,40);;/q;2*+1/p-2/t24-,27-,28-,29-,30-;;/m1../s1
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n/an/a 630n/an/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in HEK blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production pre...

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50255625
PNG
(CHEMBL4070714)
Show SMILES [Na+].[Na+].CCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)([O-])=O)O[C@H](CO)[C@@H](OP(O)([O-])=O)[C@@H]1OC(=O)CCCCCCCCCCC |r|
Show InChI InChI=1S/C30H59NO13P2.2Na/c1-3-5-7-9-11-13-15-17-19-21-25(33)31-27-29(42-26(34)22-20-18-16-14-12-10-8-6-4-2)28(43-45(35,36)37)24(23-32)41-30(27)44-46(38,39)40;;/h24,27-30,32H,3-23H2,1-2H3,(H,31,33)(H2,35,36,37)(H2,38,39,40);;/q;2*+1/p-2/t24-,27-,28-,29-,30-;;/m1../s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in mouse RAW blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP producti...

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50255632
PNG
(CHEMBL4100044)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCC |r|
Show InChI InChI=1S/C34H67NO13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(37)35-31-33(46-30(38)26-24-22-20-18-16-14-12-10-8-6-4-2)32(47-49(39,40)41)28(27-36)45-34(31)48-50(42,43)44/h28,31-34,36H,3-27H2,1-2H3,(H,35,37)(H2,39,40,41)(H2,42,43,44)/t28-,31-,32-,33-,34-/m1/s1
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n/an/a 2.00E+3n/an/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in HEK blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production pre...

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50255626
PNG
(CHEMBL4069693)
Show SMILES [Na+].[Na+].CCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)([O-])=O)O[C@H](CO)[C@@H](OP(O)([O-])=O)[C@@H]1OC(=O)CCCCCCCCC |r|
Show InChI InChI=1S/C26H51NO13P2.2Na/c1-3-5-7-9-11-13-15-17-21(29)27-23-25(38-22(30)18-16-14-12-10-8-6-4-2)24(39-41(31,32)33)20(19-28)37-26(23)40-42(34,35)36;;/h20,23-26,28H,3-19H2,1-2H3,(H,27,29)(H2,31,32,33)(H2,34,35,36);;/q;2*+1/p-2/t20-,23-,24-,25-,26-;;/m1../s1
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n/an/a 5.45E+3n/an/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in HEK blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production pre...

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50255632
PNG
(CHEMBL4100044)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCC |r|
Show InChI InChI=1S/C34H67NO13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(37)35-31-33(46-30(38)26-24-22-20-18-16-14-12-10-8-6-4-2)32(47-49(39,40)41)28(27-36)45-34(31)48-50(42,43)44/h28,31-34,36H,3-27H2,1-2H3,(H,35,37)(H2,39,40,41)(H2,42,43,44)/t28-,31-,32-,33-,34-/m1/s1
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n/an/a 7.70E+3n/an/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in mouse RAW blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP producti...

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50255626
PNG
(CHEMBL4069693)
Show SMILES [Na+].[Na+].CCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)([O-])=O)O[C@H](CO)[C@@H](OP(O)([O-])=O)[C@@H]1OC(=O)CCCCCCCCC |r|
Show InChI InChI=1S/C26H51NO13P2.2Na/c1-3-5-7-9-11-13-15-17-21(29)27-23-25(38-22(30)18-16-14-12-10-8-6-4-2)24(39-41(31,32)33)20(19-28)37-26(23)40-42(34,35)36;;/h20,23-26,28H,3-19H2,1-2H3,(H,27,29)(H2,31,32,33)(H2,34,35,36);;/q;2*+1/p-2/t20-,23-,24-,25-,26-;;/m1../s1
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n/an/a 4.20E+4n/an/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in mouse RAW blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP producti...

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))		BDBM50255626
PNG
(CHEMBL4069693)
Show SMILES [Na+].[Na+].CCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)([O-])=O)O[C@H](CO)[C@@H](OP(O)([O-])=O)[C@@H]1OC(=O)CCCCCCCCC |r|
Show InChI InChI=1S/C26H51NO13P2.2Na/c1-3-5-7-9-11-13-15-17-21(29)27-23-25(38-22(30)18-16-14-12-10-8-6-4-2)24(39-41(31,32)33)20(19-28)37-26(23)40-42(34,35)36;;/h20,23-26,28H,3-19H2,1-2H3,(H,27,29)(H2,31,32,33)(H2,34,35,36);;/q;2*+1/p-2/t20-,23-,24-,25-,26-;;/m1../s1
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n/an/an/a 2.20E+4n/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Binding to C-terminal His6-tagged human MD2 expressed in Pichia pastoris GS115 by surface plasmon resonance assay

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))		BDBM50255633
PNG
(CHEMBL4091601)
Show SMILES [Na+].[Na+].CCCCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)([O-])=O)O[C@H](CO)[C@@H](OP(O)([O-])=O)[C@@H]1OC(=O)CCCCCCCCCCCCCCC |r|
Show InChI InChI=1S/C38H75NO13P2.2Na/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(41)39-35-37(36(51-53(43,44)45)32(31-40)49-38(35)52-54(46,47)48)50-34(42)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2;;/h32,35-38,40H,3-31H2,1-2H3,(H,39,41)(H2,43,44,45)(H2,46,47,48);;/q;2*+1/p-2/t32-,35-,36-,37-,38-;;/m1../s1
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n/an/an/a 6.70E+4n/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Binding to C-terminal His6-tagged human MD2 expressed in Pichia pastoris GS115 by surface plasmon resonance assay

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))		BDBM50255625
PNG
(CHEMBL4070714)
Show SMILES [Na+].[Na+].CCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)([O-])=O)O[C@H](CO)[C@@H](OP(O)([O-])=O)[C@@H]1OC(=O)CCCCCCCCCCC |r|
Show InChI InChI=1S/C30H59NO13P2.2Na/c1-3-5-7-9-11-13-15-17-19-21-25(33)31-27-29(42-26(34)22-20-18-16-14-12-10-8-6-4-2)28(43-45(35,36)37)24(23-32)41-30(27)44-46(38,39)40;;/h24,27-30,32H,3-23H2,1-2H3,(H,31,33)(H2,35,36,37)(H2,38,39,40);;/q;2*+1/p-2/t24-,27-,28-,29-,30-;;/m1../s1
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n/an/an/a 1.40E+4n/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Binding to C-terminal His6-tagged human MD2 expressed in Pichia pastoris GS115 by surface plasmon resonance assay

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
Lymphocyte antigen 96


(Homo sapiens (Human))		BDBM50255632
PNG
(CHEMBL4100044)
Show SMILES CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(O)(O)=O)O[C@H](CO)[C@@H](OP(O)(O)=O)[C@@H]1OC(=O)CCCCCCCCCCCCC |r|
Show InChI InChI=1S/C34H67NO13P2/c1-3-5-7-9-11-13-15-17-19-21-23-25-29(37)35-31-33(46-30(38)26-24-22-20-18-16-14-12-10-8-6-4-2)32(47-49(39,40)41)28(27-36)45-34(31)48-50(42,43)44/h28,31-34,36H,3-27H2,1-2H3,(H,35,37)(H2,39,40,41)(H2,42,43,44)/t28-,31-,32-,33-,34-/m1/s1
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n/an/an/a 3.00E+3n/an/an/an/an/a



Department of Biotechnology and Biosciences , University of Milano-Bicocca , Piazza della Scienza, 2 , 20126 Milano , Italy.

Curated by ChEMBL


Assay Description
Binding to C-terminal His6-tagged human MD2 expressed in Pichia pastoris GS115 by surface plasmon resonance assay

J Med Chem 61: 2895-2909 (2018)


Article DOI: 10.1021/acs.jmedchem.7b01803
BindingDB Entry DOI: 10.7270/Q21N83KC
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%