Compile Data Set for Download or QSAR

Found 19 hits Enz. Inhib. hit(s) with all data for entry = 50007064   

Target/Host (Institution)	Ligand	Target/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	pH	Temp °C
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50505850 (Dapansutrile | OLT-1177 | OLT1177) Show SMILES CS(=O)(=O)CCC#N Show InChI InChI=1S/C4H7NO2S/c1-8(6,7)4-2-3-5/h2,4H2,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774A.1 cells assessed as reduction in IL-1beta level preincubated for 30 mins follow...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50155926 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	7.5	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 in LPS/ATP-treated mouse bone marrow derived macrophages assessed as reduction in NLRP3 inflammasome activation by measuring redu...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50155926 (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)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	8.10	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 in LPS/ATP-treated human monocyte derived macrophages assessed as reduction in NLRP3 inflammasome activation by measuring reducti...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair				3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50505855 (CHEMBL4468698) Show SMILES CCC1=C(C)CN(C(=O)NCCc2ccc(cc2)S(=O)(=O)NC(=O)Nc2c3CCCc3cc3CCCc23)C1=O |c:2| Show InChI InChI=1S/C29H34N4O5S/c1-3-23-18(2)17-33(27(23)34)29(36)30-15-14-19-10-12-22(13-11-19)39(37,38)32-28(35)31-26-24-8-4-6-20(24)16-21-7-5-9-25(21)26/h10-13,16H,3-9,14-15,17H2,1-2H3,(H,30,36)(H2,31,32,35)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	42	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in LPS-primed mouse bone marrow derived macrophages assessed as reduction in IL-1beta level preincubated ...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50505853 (CHEMBL4539790) Show SMILES CC(=O)C1=C(N[B-]([O+]=C1N)(c1ccccc1)c1ccccc1)C(Cl)(Cl)Cl |c:7,t:3| Show InChI InChI=1S/C18H16BCl3N2O2/c1-12(25)15-16(18(20,21)22)24-19(26-17(15)23,13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,24H,23H2,1H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	74	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 10 mins followed ...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
Peroxiredoxin-1 (Homo sapiens)	BDBM50431029 (CHEMBL574646) Show SMILES O=C1\C(CNC\C1=C/c1ccccn1)=C\c1ccccn1 Show InChI InChI=1S/C17H15N3O/c21-17-13(9-15-5-1-3-7-19-15)11-18-12-14(17)10-16-6-2-4-8-20-16/h1-10,18H,11-12H2/b13-9+,14-10+	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	950	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of PRDX1 in human PMA-differentiated LPS-stimulated THP1 cells assessed as reduction in NLRP3 inflammasome activation preincubated for 1 h...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50505849 (CHEMBL4565736) Show SMILES CC1Cc2o\c(=N\C3CCCCC3)sc2C(=O)C1 Show InChI InChI=1S/C14H19NO2S/c1-9-7-11(16)13-12(8-9)17-14(18-13)15-10-5-3-2-4-6-10/h9-10H,2-8H2,1H3/b15-14-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.28E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in LPS-primed mouse bone marrow derived macrophages incubated for 1 hr followed by addition of ATP and me...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50155928 (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+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in LPS-primed mouse bone marrow derived macrophages preincubated for 15 mins followed by addition of ATP ...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50505856 (CHEMBL3188223) Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(N)(=O)=O Show InChI InChI=1S/C16H17ClN2O4S/c1-23-15-7-4-12(17)10-14(15)16(20)19-9-8-11-2-5-13(6-3-11)24(18,21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H2,18,21,22)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.25E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774A.1 cells assessed as reduction in IL-1beta level incubated for 30 mins in presen...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50505847 (CHEMBL4476211) Show SMILES COc1ccc2C(=O)N(C(=O)c2c1)c1ccccc1 Show InChI InChI=1S/C15H11NO3/c1-19-11-7-8-12-13(9-11)15(18)16(14(12)17)10-5-3-2-4-6-10/h2-9H,1H3	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774A.1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed ...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50505854 (CHEMBL4458109) Show SMILES OC(=O)c1ccc(\C=C2/SC(=S)N(Cc3cccc(c3)C(F)(F)F)C2=S)cc1 Show InChI InChI=1S/C19H12F3NO2S3/c20-19(21,22)14-3-1-2-12(8-14)10-23-16(26)15(28-18(23)27)9-11-4-6-13(7-5-11)17(24)25/h1-9H,10H2,(H,24,25)/b15-9-	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in LPS-primed mouse bone marrow derived macrophages incubated for 30 mins by immunoblotting analysis				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50019164 (CHEMBL1164165) Show SMILES [O-][N+](=O)c1ccc(cc1)-c1nc2ccccc2c(=O)[nH]1 Show InChI InChI=1S/C14H9N3O3/c18-14-11-3-1-2-4-12(11)15-13(16-14)9-5-7-10(8-6-9)17(19)20/h1-8H,(H,15,16,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.00E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774A.1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed ...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50505851 (CHEMBL4583133) Show SMILES COc1ccc(Cl)cc1C(=O)NCCc1ccc(cc1)S(=O)(=O)NO Show InChI InChI=1S/C16H17ClN2O5S/c1-24-15-7-4-12(17)10-14(15)16(20)18-9-8-11-2-5-13(6-3-11)25(22,23)19-21/h2-7,10,19,21H,8-9H2,1H3,(H,18,20)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.45E+3	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in mouse J774A.1 cells assessed as reduction in IL-1beta level preincubated for 2 hrs followed by LPS-sti...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50012957 (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)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in LPS-primed mouse bone marrow derived macrophages preincubated for 15 mins followed by addition of ATP ...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM7458 (5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...) Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1 Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in PMA differentiated human THP1 cells assessed as reduction in IL-1beta level preincubated for 30 mins f...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50505848 (CHEMBL4443648) Show SMILES CCn1c(nc2cc(C)ccc12)-c1ccccc1 Show InChI InChI=1S/C16H16N2/c1-3-18-15-10-9-12(2)11-14(15)17-16(18)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in LPS-primed human THP1 cells assessed as reduction in IL-1beta level preincubated for 1 hr followed by ...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50372524 (BAY-11-7082 | CHEMBL403183) Show SMILES Cc1ccc(cc1)S(=O)(=O)\C=C\C#N Show InChI InChI=1S/C10H9NO2S/c1-9-3-5-10(6-4-9)14(12,13)8-2-7-11/h2-6,8H,1H3/b8-2+	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL MCE PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	1.20E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in LPS-primed mouse NG5 cells assessed as reduction in IL-1beta level incubated for 15followed by additio...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Mus musculus)	BDBM50134036 (2-(2,3-Dimethyl-phenylamino)-benzoic acid | 2-(2,3...) Show SMILES Cc1cccc(Nc2ccccc2C(O)=O)c1C Show InChI InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18)	PDB UniProtKB/SwissProt GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	n/a	n/a	2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of NLRP3 inflammasome activation in LPS-primed C57BL/6 mouse bone marrow derived macrophages preincubated for 15 mins followed by addition...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50505852 (CHEMBL4538032) Show SMILES NS(=O)(=O)c1ccc(CCNC(=O)C(=C)Cc2ccccc2Cl)cc1 Show InChI InChI=1S/C18H19ClN2O3S/c1-13(12-15-4-2-3-5-17(15)19)18(22)21-11-10-14-6-8-16(9-7-14)25(20,23)24/h2-9H,1,10-12H2,(H,21,22)(H2,20,23,24)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.40E+4	n/a	n/a	n/a	n/a	n/a	n/a
Shandong University Curated by ChEMBL					Assay Description Inhibition of recombinant human NLRP3 ATPase assessed as reduction in ADP formation preincubated for 10 mins followed by ATP addition and measured af...				Eur J Med Chem 185: (2020) Article DOI: 10.1016/j.ejmech.2019.111822 BindingDB Entry DOI: 10.7270/Q2SN0D7D
					More data for this Ligand-Target Pair