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PubMed code 25268544

Compile data set for download or QSAR
Found 12 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))		BDBM50029089
PNG
(CHEMBL3360821)
Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](Cn3cc(CN(CCN)CCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CN(CCN)CCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r|
Show InChI InChI=1S/C62H110N12O15/c1-7-13-19-25-49(75)83-55-47(43-73-41-45(67-69-73)39-71(35-31-63)36-32-64)81-61(59(87-53(79)29-23-17-11-5)57(55)85-51(77)27-21-15-9-3)89-62-60(88-54(80)30-24-18-12-6)58(86-52(78)28-22-16-10-4)56(84-50(76)26-20-14-8-2)48(82-62)44-74-42-46(68-70-74)40-72(37-33-65)38-34-66/h41-42,47-48,55-62H,7-40,43-44,63-66H2,1-6H3/t47-,48-,55-,56-,57+,58+,59-,60+,61-,62-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...

J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50029089
PNG
(CHEMBL3360821)
Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](Cn3cc(CN(CCN)CCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CN(CCN)CCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r|
Show InChI InChI=1S/C62H110N12O15/c1-7-13-19-25-49(75)83-55-47(43-73-41-45(67-69-73)39-71(35-31-63)36-32-64)81-61(59(87-53(79)29-23-17-11-5)57(55)85-51(77)27-21-15-9-3)89-62-60(88-54(80)30-24-18-12-6)58(86-52(78)28-22-16-10-4)56(84-50(76)26-20-14-8-2)48(82-62)44-74-42-46(68-70-74)40-72(37-33-65)38-34-66/h41-42,47-48,55-62H,7-40,43-44,63-66H2,1-6H3/t47-,48-,55-,56-,57+,58+,59-,60+,61-,62-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...

J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50029088
PNG
(CHEMBL3360820)
Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](Cn3cc(CNC(=S)NCCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CNC(=S)NCCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r|
Show InChI InChI=1S/C60H102N12O15S2/c1-7-13-19-25-45(73)81-51-43(39-71-37-41(67-69-71)35-65-59(88)63-33-31-61)79-57(55(85-49(77)29-23-17-11-5)53(51)83-47(75)27-21-15-9-3)87-58-56(86-50(78)30-24-18-12-6)54(84-48(76)28-22-16-10-4)52(82-46(74)26-20-14-8-2)44(80-58)40-72-38-42(68-70-72)36-66-60(89)64-34-32-62/h37-38,43-44,51-58H,7-36,39-40,61-62H2,1-6H3,(H2,63,65,88)(H2,64,66,89)/t43-,44-,51-,52-,53+,54+,55-,56+,57-,58-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...

J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50029089
PNG
(CHEMBL3360821)
Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](Cn3cc(CN(CCN)CCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CN(CCN)CCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r|
Show InChI InChI=1S/C62H110N12O15/c1-7-13-19-25-49(75)83-55-47(43-73-41-45(67-69-73)39-71(35-31-63)36-32-64)81-61(59(87-53(79)29-23-17-11-5)57(55)85-51(77)27-21-15-9-3)89-62-60(88-54(80)30-24-18-12-6)58(86-52(78)28-22-16-10-4)56(84-50(76)26-20-14-8-2)48(82-62)44-74-42-46(68-70-74)40-72(37-33-65)38-34-66/h41-42,47-48,55-62H,7-40,43-44,63-66H2,1-6H3/t47-,48-,55-,56-,57+,58+,59-,60+,61-,62-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured a...

J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50029088
PNG
(CHEMBL3360820)
Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](Cn3cc(CNC(=S)NCCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CNC(=S)NCCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r|
Show InChI InChI=1S/C60H102N12O15S2/c1-7-13-19-25-45(73)81-51-43(39-71-37-41(67-69-71)35-65-59(88)63-33-31-61)79-57(55(85-49(77)29-23-17-11-5)53(51)83-47(75)27-21-15-9-3)87-58-56(86-50(78)30-24-18-12-6)54(84-48(76)28-22-16-10-4)52(82-46(74)26-20-14-8-2)44(80-58)40-72-38-42(68-70-72)36-66-60(89)64-34-32-62/h37-38,43-44,51-58H,7-36,39-40,61-62H2,1-6H3,(H2,63,65,88)(H2,64,66,89)/t43-,44-,51-,52-,53+,54+,55-,56+,57-,58-/m1/s1
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n/an/a 600n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...

J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50029087
PNG
(CHEMBL3360819)
Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r|
Show InChI InChI=1S/C52H92N2O15S2/c1-7-13-19-25-39(55)63-45-37(35-70-33-31-53)61-51(49(67-43(59)29-23-17-11-5)47(45)65-41(57)27-21-15-9-3)69-52-50(68-44(60)30-24-18-12-6)48(66-42(58)28-22-16-10-4)46(38(62-52)36-71-34-32-54)64-40(56)26-20-14-8-2/h37-38,45-52H,7-36,53-54H2,1-6H3/t37-,38-,45-,46-,47+,48+,49-,50+,51-,52-/m1/s1
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n/an/a 800n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...

J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50029087
PNG
(CHEMBL3360819)
Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r|
Show InChI InChI=1S/C52H92N2O15S2/c1-7-13-19-25-39(55)63-45-37(35-70-33-31-53)61-51(49(67-43(59)29-23-17-11-5)47(45)65-41(57)27-21-15-9-3)69-52-50(68-44(60)30-24-18-12-6)48(66-42(58)28-22-16-10-4)46(38(62-52)36-71-34-32-54)64-40(56)26-20-14-8-2/h37-38,45-52H,7-36,53-54H2,1-6H3/t37-,38-,45-,46-,47+,48+,49-,50+,51-,52-/m1/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured a...

J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50029087
PNG
(CHEMBL3360819)
Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r|
Show InChI InChI=1S/C52H92N2O15S2/c1-7-13-19-25-39(55)63-45-37(35-70-33-31-53)61-51(49(67-43(59)29-23-17-11-5)47(45)65-41(57)27-21-15-9-3)69-52-50(68-44(60)30-24-18-12-6)48(66-42(58)28-22-16-10-4)46(38(62-52)36-71-34-32-54)64-40(56)26-20-14-8-2/h37-38,45-52H,7-36,53-54H2,1-6H3/t37-,38-,45-,46-,47+,48+,49-,50+,51-,52-/m1/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...

J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Mus musculus)		BDBM50029086
PNG
(CHEMBL3360816)
Show SMILES Cl.CCCCCC(=O)O[C@@H]1[C@@H](CSCCNC(=S)NCCN(CCN)CCN)O[C@H](OC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r|
Show InChI InChI=1S/C34H65N5O8S2/c1-5-8-11-14-27(40)45-30-26(25-49-24-20-38-34(48)37-19-23-39(21-17-35)22-18-36)44-33(43-4)32(47-29(42)16-13-10-7-3)31(30)46-28(41)15-12-9-6-2/h26,30-33H,5-25,35-36H2,1-4H3,(H2,37,38,48)/t26-,30-,31+,32-,33+/m1/s1
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n/an/a 3.30E+3n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...

J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50029086
PNG
(CHEMBL3360816)
Show SMILES Cl.CCCCCC(=O)O[C@@H]1[C@@H](CSCCNC(=S)NCCN(CCN)CCN)O[C@H](OC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r|
Show InChI InChI=1S/C34H65N5O8S2/c1-5-8-11-14-27(40)45-30-26(25-49-24-20-38-34(48)37-19-23-39(21-17-35)22-18-36)44-33(43-4)32(47-29(42)16-13-10-7-3)31(30)46-28(41)15-12-9-6-2/h26,30-33H,5-25,35-36H2,1-4H3,(H2,37,38,48)/t26-,30-,31+,32-,33+/m1/s1
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n/an/a 3.70E+3n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured a...

J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50029086
PNG
(CHEMBL3360816)
Show SMILES Cl.CCCCCC(=O)O[C@@H]1[C@@H](CSCCNC(=S)NCCN(CCN)CCN)O[C@H](OC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r|
Show InChI InChI=1S/C34H65N5O8S2/c1-5-8-11-14-27(40)45-30-26(25-49-24-20-38-34(48)37-19-23-39(21-17-35)22-18-36)44-33(43-4)32(47-29(42)16-13-10-7-3)31(30)46-28(41)15-12-9-6-2/h26,30-33H,5-25,35-36H2,1-4H3,(H2,37,38,48)/t26-,30-,31+,32-,33+/m1/s1
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n/an/a 3.90E+3n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Antagonist activity at human TLR4 expressed in HEK293 cells co-transfected with human MD-2/CD14 assessed as inhibition of LPS-stimulated receptor sig...

J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
Toll-like receptor 4


(Homo sapiens (Human))		BDBM50029088
PNG
(CHEMBL3360820)
Show SMILES Cl.[H][C@]1(O[C@H]2O[C@H](Cn3cc(CNC(=S)NCCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CNC(=S)NCCN)nn2)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]1OC(=O)CCCCC |r|
Show InChI InChI=1S/C60H102N12O15S2/c1-7-13-19-25-45(73)81-51-43(39-71-37-41(67-69-71)35-65-59(88)63-33-31-61)79-57(55(85-49(77)29-23-17-11-5)53(51)83-47(75)27-21-15-9-3)87-58-56(86-50(78)30-24-18-12-6)54(84-48(76)28-22-16-10-4)52(82-46(74)26-20-14-8-2)44(80-58)40-72-38-42(68-70-72)36-66-60(89)64-34-32-62/h37-38,43-44,51-58H,7-36,39-40,61-62H2,1-6H3,(H2,63,65,88)(H2,64,66,89)/t43-,44-,51-,52-,53+,54+,55-,56+,57-,58-/m1/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



University of Sevilla

Curated by ChEMBL


Assay Description
Inhibition of LPS-induced TLR4 activation (unknown origin) expressed in HEK293 Blue cells compound treated for 30 mins prior LPS treatment measured a...

J Med Chem 57: 9105-23 (2014)


Article DOI: 10.1021/jm501182w
BindingDB Entry DOI: 10.7270/Q2MK6FG0
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%