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PubMed code 26422006

Compile data set for download or QSAR
Found 13 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


(Mus musculus)		BDBM50155929
PNG
(CHEMBL225157 | TAK-242)
Show SMILES CCOC(=O)C1=CCCC[C@H]1S(=O)(=O)Nc1ccc(F)cc1Cl |r,t:5|
Show InChI InChI=1S/C15H17ClFNO4S/c1-2-22-15(19)11-5-3-4-6-14(11)23(20,21)18-13-8-7-10(17)9-12(13)16/h5,7-9,14,18H,2-4,6H2,1H3/t14-/m1/s1
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n/an/a 5.70n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of TLR4 in LPS/INFgamma stimulated mouse peritoneal macrophages assessed as inhibition of IL1-beta after 20 hrs by ELISA analysis

J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)		BDBM50155926
PNG
(CHEMBL3183703)
Show SMILES CC(C)(O)c1coc(c1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12
Show InChI InChI=1S/C20H24N2O5S/c1-20(2,24)14-10-17(27-11-14)28(25,26)22-19(23)21-18-15-7-3-5-12(15)9-13-6-4-8-16(13)18/h9-11,24H,3-8H2,1-2H3,(H2,21,22,23)
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n/an/a 7.5n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in mouse BMDM cells preincubated for 30 mins followed by ATP addition by ELISA analysis

J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))		BDBM50155922
PNG
(CHEMBL3781001)
Show SMILES CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(c1)C(C)O
Show InChI InChI=1S/C21H27ClN2O4S/c1-12(2)18-10-16(22)11-19(13(3)4)20(18)23-21(26)24-29(27,28)17-8-6-7-15(9-17)14(5)25/h6-14,25H,1-5H3,(H2,23,24,26)
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n/an/a 210n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Reversible inhibition of NLRP3 in LPS activated human monocytes after 30 mins by ELISA analysis in presence of ATP

J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
Glutathione S-transferase omega-1


(Homo sapiens (Human))		BDBM50155925
PNG
(CHEMBL3781794)
Show SMILES Fc1ccc(cc1S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12)C1CO1
Show InChI InChI=1S/C21H21FN2O4S/c22-17-8-7-14(18-11-28-18)10-19(17)29(26,27)24-21(25)23-20-15-5-1-3-12(15)9-13-4-2-6-16(13)20/h7-10,18H,1-6,11H2,(H2,23,24,25)
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n/an/a 250n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Irreversible inhibition of GSTO 1-1 in LPS activated human monocytes after 30 mins by ELISA analysis in presence of ATP

J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))		BDBM50155923
PNG
(CHEMBL3781583)
Show SMILES CC(C)c1cc(Cl)cc(C(C)C)c1NC(=O)NS(=O)(=O)c1cccc(c1)C(C)(C)O
Show InChI InChI=1S/C22H29ClN2O4S/c1-13(2)18-11-16(23)12-19(14(3)4)20(18)24-21(26)25-30(28,29)17-9-7-8-15(10-17)22(5,6)27/h7-14,27H,1-6H3,(H2,24,25,26)
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n/an/a 260n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Reversible inhibition of NLRP3 in LPS activated human monocytes after 30 mins by ELISA analysis in presence of ATP

J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
Glutathione S-transferase omega-1


(Homo sapiens (Human))		BDBM50155924
PNG
(CHEMBL3780419)
Show SMILES CC(C)c1cccc(C(C)C)c1NC(=O)NS(=O)(=O)c1cc(ccc1F)C1CO1
Show InChI InChI=1S/C21H25FN2O4S/c1-12(2)15-6-5-7-16(13(3)4)20(15)23-21(25)24-29(26,27)19-10-14(18-11-28-18)8-9-17(19)22/h5-10,12-13,18H,11H2,1-4H3,(H2,23,24,25)
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n/an/a 350n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Irreversible inhibition of GSTO 1-1 in LPS activated human monocytes after 30 mins by ELISA analysis in presence of ATP

J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50189360
PNG
((1S,10S)-9-[(Isoquinoline-1-carbonyl)-amino]-6,10-...)
Show SMILES CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12
Show InChI InChI=1S/C26H29N5O7/c1-2-37-26-18(14-21(33)38-26)29-23(34)19-8-5-13-30-20(32)10-9-17(25(36)31(19)30)28-24(35)22-16-7-4-3-6-15(16)11-12-27-22/h3-4,6-7,11-12,17-19,26H,2,5,8-10,13-14H2,1H3,(H,28,35)(H,29,34)/t17-,18-,19-,26+/m0/s1
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n/an/a 420n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of caspase-1 in LPS stimulated human PMBC cells after 2 hrs by ELISA analysis

J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
Caspase-1


(Homo sapiens (Human))		BDBM50199769
PNG
((S)-3-((1S,9S)-9-(isoquinoline-1-carboxamido)-6,10...)
Show SMILES OC(=O)C[C@H](NC(=O)[C@@H]1CCCN2N1C(=O)[C@H](CCC2=O)NC(=O)c1nccc2ccccc12)C=O
Show InChI InChI=1S/C24H25N5O7/c30-13-15(12-20(32)33)26-22(34)18-6-3-11-28-19(31)8-7-17(24(36)29(18)28)27-23(35)21-16-5-2-1-4-14(16)9-10-25-21/h1-2,4-5,9-10,13,15,17-18H,3,6-8,11-12H2,(H,26,34)(H,27,35)(H,32,33)/t15-,17-,18-/m0/s1
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n/an/a 670n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of caspase-1 in LPS stimulated human PMBC cells after 2 hrs by ELISA analysis

J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)		BDBM50155928
PNG
(3,4-Methylenedioxyb-Nitrostyrene | CHEMBL596380)
Show SMILES [O-][N+](=O)\C=C\c1ccc2OCOc2c1
Show InChI InChI=1S/C9H7NO4/c11-10(12)4-3-7-1-2-8-9(5-7)14-6-13-8/h1-5H,6H2/b4-3+
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n/an/a 2.00E+3n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in LPS stimulated mouse BMDM cells after 15 mins followed by addition of ATP by ELISA analysis

J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))		BDBM50155927
PNG
(CHEMBL3780602)
Show SMILES [H][C@@]12O[C@]1(C)CC\C=C(C)\CC[C@@]1([H])C(=C)C(=O)C[C@]21[H] |r,c:8|
Show InChI InChI=1S/C16H22O2/c1-10-5-4-8-16(3)15(18-16)13-9-14(17)11(2)12(13)7-6-10/h5,12-13,15H,2,4,6-9H2,1,3H3/b10-5+/t12-,13-,15-,16+/m0/s1
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n/an/a 2.59E+3n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in LPS stimulated human THP1 cells assessed as reduction in IL1beta release after 2 hrs by ELISA analysis

J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Mus musculus)		BDBM50155930
PNG
(CHEMBL3138690)
Show SMILES [H][C@]12O[C@@]11[C@@](C)(CC[C@]3([H])[C@@]4(C)C=CC(=O)C(C)(C)[C@]4([H])C=C[C@@]13C)[C@@H](OC2=O)c1ccoc1 |r,c:13,23|
Show InChI InChI=1S/C26H30O5/c1-22(2)16-6-11-24(4)17(23(16,3)10-8-18(22)27)7-12-25(5)19(15-9-13-29-14-15)30-21(28)20-26(24,25)31-20/h6,8-11,13-14,16-17,19-20H,7,12H2,1-5H3/t16-,17+,19-,20+,23-,24+,25-,26-/m0/s1
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n/an/a 5.00E+3n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in mouse J774 macrophages assessed as reduction in Bacillus anthracis lethal toxin induced cell death

J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3


(Homo sapiens (Human))		BDBM50012957
PNG
(1-((p-(2-(5-chloro-o-anisamido)ethyl)phenyl)sulfon...)
Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NC(=O)NC1CCCCC1
Show InChI InChI=1S/C23H28ClN3O5S/c1-32-21-12-9-17(24)15-20(21)22(28)25-14-13-16-7-10-19(11-8-16)33(30,31)27-23(29)26-18-5-3-2-4-6-18/h7-12,15,18H,2-6,13-14H2,1H3,(H,25,28)(H2,26,27,29)
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n/an/a 1.20E+4n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Inhibition of NLRP3 in LPS activated human monocytes after 30 mins by ELISA analysis in presence of ATP

J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
Pannexin-1


(Homo sapiens (Human))		BDBM50206509
PNG
(4-Dipropylsulfamoyl-benzoic acid | 4-Dipropylsulfa...)
Show SMILES CCCN(CCC)S(=O)(=O)c1ccc(cc1)C(O)=O
Show InChI InChI=1S/C13H19NO4S/c1-3-9-14(10-4-2)19(17,18)12-7-5-11(6-8-12)13(15)16/h5-8H,3-4,9-10H2,1-2H3,(H,15,16)
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n/an/a 1.50E+5n/an/an/an/an/an/a



The University of Manchester

Curated by ChEMBL


Assay Description
Binding affinity to pannexin 1 channel (unknown origin)

J Med Chem 59: 1691-710 (2016)


Article DOI: 10.1021/acs.jmedchem.5b01091
BindingDB Entry DOI: 10.7270/Q2416ZZM
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%