Compile Data Set for Download or QSAR

Found 209 hits with Last Name = 'viswanathan' and Initial = 'k'   

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
Bifunctional dihydrofolate reductase-thymidylate synthase (Cryptosporidium hominis)	BDBM25826 (5-[(3R)-3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]...) Show SMILES COc1cc(cc(c1)-c1ccccc1)[C@@H](C)C#Cc1c(C)nc(N)nc1N |r| Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)/t14-/m0/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	DrugBank MMDB PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	1.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Cryptosporidium hominis)	BDBM25818 (5-[3-(3-methoxy-5-phenylphenyl)but-1-yn-1-yl]-6-me...) Show SMILES COc1cc(cc(c1)-c1ccccc1)C(C)C#Cc1c(C)nc(N)nc1N Show InChI InChI=1S/C22H22N4O/c1-14(9-10-20-15(2)25-22(24)26-21(20)23)17-11-18(13-19(12-17)27-3)16-7-5-4-6-8-16/h4-8,11-14H,1-3H3,(H4,23,24,25,26)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Patents Similars	US Patent	n/a	n/a	1.80	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Cryptosporidium hominis)	BDBM25819 (5-{3-[3-methoxy-5-(2-methylphenyl)phenyl]but-1-yn-...) Show SMILES COc1cc(cc(c1)-c1ccccc1C)C(C)C#Cc1c(C)nc(N)nc1N Show InChI InChI=1S/C23H24N4O/c1-14(9-10-21-16(3)26-23(25)27-22(21)24)17-11-18(13-19(12-17)28-4)20-8-6-5-7-15(20)2/h5-8,11-14H,1-4H3,(H4,24,25,26,27)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Cryptosporidium hominis)	BDBM25820 (5-{3-[3-(2,6-dimethylphenyl)-5-methoxyphenyl]but-1...) Show SMILES COc1cc(cc(c1)-c1c(C)cccc1C)C(C)C#Cc1c(C)nc(N)nc1N Show InChI InChI=1S/C24H26N4O/c1-14(9-10-21-17(4)27-24(26)28-23(21)25)18-11-19(13-20(12-18)29-5)22-15(2)7-6-8-16(22)3/h6-8,11-14H,1-5H3,(H4,25,26,27,28)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	2.10	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50329610 (6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1 Show InChI InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	2.40	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair				3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50538416 (CHEMBL4644835 | US11236045, Example 25) Show SMILES Cc1ccc(cc1F)S(=O)(NC(=O)Nc1c2CCCc2cc2CCCc12)=NC#N Show InChI InChI=1S/C21H21FN4O2S/c1-13-8-9-16(11-19(13)22)29(28,24-12-23)26-21(27)25-20-17-6-2-4-14(17)10-15-5-3-7-18(15)20/h8-11H,2-7H2,1H3,(H2,24,25,26,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	5.30	n/a	n/a	n/a	n/a	n/a	n/a
Cadila Healthcare Ltd. 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 ...				ACS Med Chem Lett 11: 414-418 (2020) Article DOI: 10.1021/acsmedchemlett.9b00433 BindingDB Entry DOI: 10.7270/Q2BR8WP2
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Streptococcus pyogenes)	BDBM50329610 (6-ethyl-5-(3-(4-methoxybiphenyl-3-yl)prop-1-ynyl)p...) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccccc1 Show InChI InChI=1S/C22H22N4O/c1-3-19-18(21(23)26-22(24)25-19)11-7-10-17-14-16(12-13-20(17)27-2)15-8-5-4-6-9-15/h4-6,8-9,12-14H,3,10H2,1-2H3,(H4,23,24,25,26)	UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	5.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50538393 (CHEMBL4647321 | US11236045, Example 1) Show SMILES Cc1ccc(cc1)S(=O)(NC(=O)Nc1c2CCCc2cc2CCCc12)=NC#N Show InChI InChI=1S/C21H22N4O2S/c1-14-8-10-17(11-9-14)28(27,23-13-22)25-21(26)24-20-18-6-2-4-15(18)12-16-5-3-7-19(16)20/h8-12H,2-7H2,1H3,(H2,23,24,25,26,27)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	6.80	n/a	n/a	n/a	n/a	n/a	n/a
Cadila Healthcare Ltd. 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 ...				ACS Med Chem Lett 11: 414-418 (2020) Article DOI: 10.1021/acsmedchemlett.9b00433 BindingDB Entry DOI: 10.7270/Q2BR8WP2
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Cryptosporidium hominis)	BDBM134283 (US8853228, F26M) Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1c(C)cccc1C Show InChI InChI=1S/C24H26N4O/c1-14(9-11-20-17(4)27-24(26)28-23(20)25)19-12-10-18(13-21(19)29-5)22-15(2)7-6-8-16(22)3/h6-8,10,12-14H,1-5H3,(H4,25,26,27,28)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	7.40	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					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	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127571 BindingDB Entry DOI: 10.7270/Q2SQ9402
					More data for this Ligand-Target Pair				3D Structure (crystal)
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	n/a	n/a	n/a	n/a	n/a	n/a
Cadila Healthcare Ltd. 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 ...				ACS Med Chem Lett 11: 414-418 (2020) Article DOI: 10.1021/acsmedchemlett.9b00433 BindingDB Entry DOI: 10.7270/Q2BR8WP2
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Cryptosporidium hominis)	BDBM25821 (5-(3-{3-[2,6-bis(propan-2-yl)phenyl]-5-methoxyphen...) Show SMILES COc1cc(cc(c1)-c1c(cccc1C(C)C)C(C)C)C(C)C#Cc1c(C)nc(N)nc1N Show InChI InChI=1S/C28H34N4O/c1-16(2)23-9-8-10-24(17(3)4)26(23)21-13-20(14-22(15-21)33-7)18(5)11-12-25-19(6)31-28(30)32-27(25)29/h8-10,13-18H,1-7H3,(H4,29,30,31,32)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Phosphatidylinositol 3-kinase regulatory subunit alpha/4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (Homo sapiens (Human))	BDBM15234 ((1R,3R,5S,9R,18S)-18-(methoxymethyl)-1,5-dimethyl-...) Show SMILES [H][C@@]12CCC(=O)[C@@]1(C)C[C@@H](OC(C)=O)C1=C2C(=O)c2occ3c2[C@]1(C)[C@@H](COC)OC3=O |r,c:15| Show InChI InChI=1S/C23H24O8/c1-10(24)30-13-7-22(2)12(5-6-14(22)25)16-18(13)23(3)15(9-28-4)31-21(27)11-8-29-20(17(11)23)19(16)26/h8,12-13,15H,5-7,9H2,1-4H3/t12-,13+,15+,22-,23-/m0/s1	PDB UniProtKB/SwissProt antibodypedia antibodypedia GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	11.9	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of human recombinant P110alpha/p85alpha using phosphatidyl inositol as substrate after 1 hr by ADP-Glo Kinase assay				Bioorg Med Chem Lett 22: 6919-22 (2012) Article DOI: 10.1016/j.bmcl.2012.09.015 BindingDB Entry DOI: 10.7270/Q2MK6F0Q
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM134287 (US8853228, 150) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50538418 (CHEMBL4641961 | US11236045, Example 54) Show SMILES O=C(Nc1c2CCCc2cc2CCCc12)NS(=O)(=NC#N)c1cccc(c1)C#N Show InChI InChI=1S/C21H19N5O2S/c22-12-14-4-1-7-17(10-14)29(28,24-13-23)26-21(27)25-20-18-8-2-5-15(18)11-16-6-3-9-19(16)20/h1,4,7,10-11H,2-3,5-6,8-9H2,(H2,24,25,26,27,28)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
Cadila Healthcare Ltd. 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 ...				ACS Med Chem Lett 11: 414-418 (2020) Article DOI: 10.1021/acsmedchemlett.9b00433 BindingDB Entry DOI: 10.7270/Q2BR8WP2
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM134287 (US8853228, 150) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	12	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption				Drug Metab Dispos 40: 2002-8 (2012) Article DOI: 10.1124/dmd.112.046870 BindingDB Entry DOI: 10.7270/Q22R3TCT
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50538405 (CHEMBL4642066) Show SMILES Cc1ccc(cc1)S(=O)(=O)NC(=O)Nc1c2CCCc2cc2CCCc12 Show InChI InChI=1S/C20H22N2O3S/c1-13-8-10-16(11-9-13)26(24,25)22-20(23)21-19-17-6-2-4-14(17)12-15-5-3-7-18(15)19/h8-12H,2-7H2,1H3,(H2,21,22,23)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	15	n/a	n/a	n/a	n/a	n/a	n/a
Cadila Healthcare Ltd. 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 ...				ACS Med Chem Lett 11: 414-418 (2020) Article DOI: 10.1021/acsmedchemlett.9b00433 BindingDB Entry DOI: 10.7270/Q2BR8WP2
					More data for this Ligand-Target Pair
Bifunctional dihydrofolate reductase-thymidylate synthase (Cryptosporidium hominis)	BDBM134284 (US8853228, F26I) Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1c(cccc1C(C)C)C(C)C Show InChI InChI=1S/C28H34N4O/c1-16(2)21-9-8-10-22(17(3)4)26(21)20-12-14-23(25(15-20)33-7)18(5)11-13-24-19(6)31-28(30)32-27(24)29/h8-10,12,14-18H,1-7H3,(H4,29,30,31,32)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	16	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Candida albicans)	BDBM50429695 (CHEMBL2335421) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1cccc2cnccc12 Show InChI InChI=1S/C26H25N5O/c1-4-24-23(25(27)31-26(28)30-24)9-8-16(2)18-12-19(14-20(13-18)32-3)21-7-5-6-17-15-29-11-10-22(17)21/h5-7,10-16H,4H2,1-3H3,(H4,27,28,30,31)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Candida albicans DHFR				Bioorg Med Chem Lett 23: 1279-84 (2013) Article DOI: 10.1016/j.bmcl.2013.01.008 BindingDB Entry DOI: 10.7270/Q2RV0Q2N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Candida albicans)	BDBM50007898 (CHEMBL3234317) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1OC)-c1ccc(OC(N)=O)cc1 Show InChI InChI=1S/C24H25N5O3/c1-4-20-19(22(25)29-23(26)28-20)11-5-14(2)18-12-8-16(13-21(18)31-3)15-6-9-17(10-7-15)32-24(27)30/h6-10,12-14H,4H2,1-3H3,(H2,27,30)(H4,25,26,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH				J Med Chem 57: 2643-56 (2014) Article DOI: 10.1021/jm401916j BindingDB Entry DOI: 10.7270/Q26D5VJ1
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50429697 (CHEMBL2335419) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption				Drug Metab Dispos 40: 2002-8 (2012) Article DOI: 10.1124/dmd.112.046870 BindingDB Entry DOI: 10.7270/Q22R3TCT
					More data for this Ligand-Target Pair				3D Structure (crystal)
Bifunctional dihydrofolate reductase-thymidylate synthase (Cryptosporidium hominis)	BDBM50329607 (5-(3-(3-methoxybiphenyl-4-yl)but-1-ynyl)-6-methylp...) Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1 Show InChI InChI=1S/C22H22N4O/c1-14(9-11-19-15(2)25-22(24)26-21(19)23)18-12-10-17(13-20(18)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Compounds were evaluated in spectrophotometric enzyme assays using ChDHFR-TS and hDHFR. Inhibition constants (IC50) were measured (see Table 4). The ...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Streptococcus pyogenes)	BDBM134286 (US8853228, 149) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccncc1 Show InChI InChI=1S/C21H21N5O/c1-3-18-17(20(22)26-21(23)25-18)6-4-5-16-13-15(7-8-19(16)27-2)14-9-11-24-12-10-14/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50429697 (CHEMBL2335419) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	19	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM134288 (US8853228, 151) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1ccncc1 Show InChI InChI=1S/C20H19N5/c1-2-18-17(19(21)25-20(22)24-18)8-4-6-14-5-3-7-16(13-14)15-9-11-23-12-10-15/h3,5,7,9-13H,2,6H2,1H3,(H4,21,22,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Candida albicans)	BDBM50329607 (5-(3-(3-methoxybiphenyl-4-yl)but-1-ynyl)-6-methylp...) Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1 Show InChI InChI=1S/C22H22N4O/c1-14(9-11-19-15(2)25-22(24)26-21(19)23)18-12-10-17(13-20(18)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	20	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH				J Med Chem 57: 2643-56 (2014) Article DOI: 10.1021/jm401916j BindingDB Entry DOI: 10.7270/Q26D5VJ1
					More data for this Ligand-Target Pair				3D Structure (crystal)
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50538407 (CHEMBL4647621 | US11236045, Example 22) Show SMILES O=C(Nc1c2CCCc2cc2CCCc12)NS(=O)(=NC#N)c1ccccc1 Show InChI InChI=1S/C20H20N4O2S/c21-13-22-27(26,16-8-2-1-3-9-16)24-20(25)23-19-17-10-4-6-14(17)12-15-7-5-11-18(15)19/h1-3,8-9,12H,4-7,10-11H2,(H2,22,23,24,25,26)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
Cadila Healthcare Ltd. 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 ...				ACS Med Chem Lett 11: 414-418 (2020) Article DOI: 10.1021/acsmedchemlett.9b00433 BindingDB Entry DOI: 10.7270/Q2BR8WP2
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Candida albicans)	BDBM50429700 (CHEMBL2335416) Show SMILES COc1cc(cc(c1)N1CCOCC1)C(C)C#Cc1c(C)nc(N)nc1N Show InChI InChI=1S/C20H25N5O2/c1-13(4-5-18-14(2)23-20(22)24-19(18)21)15-10-16(12-17(11-15)26-3)25-6-8-27-9-7-25/h10-13H,6-9H2,1-3H3,(H4,21,22,23,24)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Candida albicans DHFR				Bioorg Med Chem Lett 23: 1279-84 (2013) Article DOI: 10.1016/j.bmcl.2013.01.008 BindingDB Entry DOI: 10.7270/Q2RV0Q2N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM134286 (US8853228, 149) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccncc1 Show InChI InChI=1S/C21H21N5O/c1-3-18-17(20(22)26-21(23)25-18)6-4-5-16-13-15(7-8-19(16)27-2)14-9-11-24-12-10-14/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption				Drug Metab Dispos 40: 2002-8 (2012) Article DOI: 10.1124/dmd.112.046870 BindingDB Entry DOI: 10.7270/Q22R3TCT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM134286 (US8853228, 149) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(ccc1OC)-c1ccncc1 Show InChI InChI=1S/C21H21N5O/c1-3-18-17(20(22)26-21(23)25-18)6-4-5-16-13-15(7-8-19(16)27-2)14-9-11-24-12-10-14/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	21	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Candida albicans)	BDBM50298800 ((+/-)-5-(3-(5-methoxy-4'-methylbiphenyl-3-yl)but-1...) Show SMILES COc1cc(cc(c1)-c1ccc(C)cc1)C(C)C#Cc1c(C)nc(N)nc1N Show InChI InChI=1S/C23H24N4O/c1-14-5-8-17(9-6-14)19-11-18(12-20(13-19)28-4)15(2)7-10-21-16(3)26-23(25)27-22(21)24/h5-6,8-9,11-13,15H,1-4H3,(H4,24,25,26,27)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	PDB Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Candida albicans DHFR				Bioorg Med Chem Lett 23: 1279-84 (2013) Article DOI: 10.1016/j.bmcl.2013.01.008 BindingDB Entry DOI: 10.7270/Q2RV0Q2N
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Streptococcus pyogenes)	BDBM50007817 (CHEMBL3234115) Show SMILES COc1ccc(cc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1 Show InChI InChI=1S/C22H22N4O/c1-14(9-11-18-15(2)25-22(24)26-21(18)23)19-13-17(10-12-20(19)27-3)16-7-5-4-6-8-16/h4-8,10,12-14H,1-3H3,(H4,23,24,25,26)	UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Streptococcus pyogenes)	BDBM134290 (US8853228, 155) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1cncnc1 Show InChI InChI=1S/C19H18N6/c1-2-17-16(18(20)25-19(21)24-17)8-4-6-13-5-3-7-14(9-13)15-10-22-12-23-11-15/h3,5,7,9-12H,2,6H2,1H3,(H4,20,21,24,25)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Candida albicans)	BDBM50007902 (CHEMBL3234321) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1ccc(cc1)-c1ccccc1 Show InChI InChI=1S/C22H22N4/c1-3-20-19(21(23)26-22(24)25-20)14-9-15(2)16-10-12-18(13-11-16)17-7-5-4-6-8-17/h4-8,10-13,15H,3H2,1-2H3,(H4,23,24,25,26)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Candida albicans DHFR using dihydrofolate as substrate preincubated for 5 mins followed by substrate addition in presence of NADPH				J Med Chem 57: 2643-56 (2014) Article DOI: 10.1021/jm401916j BindingDB Entry DOI: 10.7270/Q26D5VJ1
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Candida albicans)	BDBM50429693 (CHEMBL2335423) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)-c1ccc2OCCOc2c1 Show InChI InChI=1S/C25H26N4O3/c1-4-21-20(24(26)29-25(27)28-21)7-5-15(2)17-11-18(13-19(12-17)30-3)16-6-8-22-23(14-16)32-10-9-31-22/h6,8,11-15H,4,9-10H2,1-3H3,(H4,26,27,28,29)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Candida albicans DHFR				Bioorg Med Chem Lett 23: 1279-84 (2013) Article DOI: 10.1016/j.bmcl.2013.01.008 BindingDB Entry DOI: 10.7270/Q2RV0Q2N
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Candida albicans)	BDBM50429699 (CHEMBL2335417) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)N1CCOCC1 Show InChI InChI=1S/C21H27N5O2/c1-4-19-18(20(22)25-21(23)24-19)6-5-14(2)15-11-16(13-17(12-15)27-3)26-7-9-28-10-8-26/h11-14H,4,7-10H2,1-3H3,(H4,22,23,24,25)	PDB MMDB UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Candida albicans DHFR				Bioorg Med Chem Lett 23: 1279-84 (2013) Article DOI: 10.1016/j.bmcl.2013.01.008 BindingDB Entry DOI: 10.7270/Q2RV0Q2N
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50538421 (CHEMBL4649141 | US11236045, Example 30) Show SMILES O=C(Nc1c2CCCc2cc2CCCc12)NS(=O)(=NC#N)c1ccccn1 Show InChI InChI=1S/C19H19N5O2S/c20-12-22-27(26,17-9-1-2-10-21-17)24-19(25)23-18-15-7-3-5-13(15)11-14-6-4-8-16(14)18/h1-2,9-11H,3-8H2,(H2,22,23,24,25,26)	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
Cadila Healthcare Ltd. 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 ...				ACS Med Chem Lett 11: 414-418 (2020) Article DOI: 10.1021/acsmedchemlett.9b00433 BindingDB Entry DOI: 10.7270/Q2BR8WP2
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50547438 (CHEMBL4752523) Show SMILES O=C(Nc1c2CCCc2cc2CCCc12)NS(=O)(=O)\C=C\c1nccs1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	24	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of NLRP3 inflammasome activation in human THP1 cells assessed as inhibition of IL-1beta release in presence of MSU				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127571 BindingDB Entry DOI: 10.7270/Q2SQ9402
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50429698 (CHEMBL2335418) Show SMILES COc1cc(cc(c1)-c1ccncc1)C(C)C#Cc1c(C)nc(N)nc1N Show InChI InChI=1S/C21H21N5O/c1-13(4-5-19-14(2)25-21(23)26-20(19)22)16-10-17(12-18(11-16)27-3)15-6-8-24-9-7-15/h6-13H,1-3H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Streptococcus pyogenes)	BDBM134285 (US8853228, 146) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(ccc1OC)-c1ccccc1 Show InChI InChI=1S/C23H24N4O/c1-4-20-18(22(24)27-23(25)26-20)12-10-15(2)19-14-17(11-13-21(19)28-3)16-8-6-5-7-9-16/h5-9,11,13-15H,4H2,1-3H3,(H4,24,25,26,27)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Streptococcus pyogenes)	BDBM50429700 (CHEMBL2335416) Show SMILES COc1cc(cc(c1)N1CCOCC1)C(C)C#Cc1c(C)nc(N)nc1N Show InChI InChI=1S/C20H25N5O2/c1-13(4-5-18-14(2)23-20(22)24-19(18)21)15-10-16(12-17(11-15)26-3)25-6-8-27-9-7-25/h10-13H,6-9H2,1-3H3,(H4,21,22,23,24)	UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Streptococcus pyogenes)	BDBM50329609 (5-(3-(biphenyl-3-yl)prop-1-ynyl)-6-ethylpyrimidine...) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C21H20N4/c1-2-19-18(20(22)25-21(23)24-19)13-7-9-15-8-6-12-17(14-15)16-10-4-3-5-11-16/h3-6,8,10-12,14H,2,9H2,1H3,(H4,22,23,24,25)	UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50429698 (CHEMBL2335418) Show SMILES COc1cc(cc(c1)-c1ccncc1)C(C)C#Cc1c(C)nc(N)nc1N Show InChI InChI=1S/C21H21N5O/c1-13(4-5-19-14(2)25-21(23)26-20(19)22)16-10-17(12-18(11-16)27-3)15-6-8-24-9-7-15/h6-13H,1-3H3,(H4,22,23,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption				Drug Metab Dispos 40: 2002-8 (2012) Article DOI: 10.1124/dmd.112.046870 BindingDB Entry DOI: 10.7270/Q22R3TCT
					More data for this Ligand-Target Pair
NACHT, LRR and PYD domains-containing protein 3 (Homo sapiens (Human))	BDBM50547438 (CHEMBL4752523) Show SMILES O=C(Nc1c2CCCc2cc2CCCc12)NS(=O)(=O)\C=C\c1nccs1 Show InChI	PDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of NLRP3 inflammasome activation in human THP1 cells assessed as inhibition of IL-1beta release in presence of nigericin				Citation and Details Article DOI: 10.1016/j.bmcl.2020.127571 BindingDB Entry DOI: 10.7270/Q2SQ9402
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50429699 (CHEMBL2335417) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc(OC)cc(c1)N1CCOCC1 Show InChI InChI=1S/C21H27N5O2/c1-4-19-18(20(22)25-21(23)24-19)6-5-14(2)15-11-16(13-17(12-15)27-3)26-7-9-28-10-8-26/h11-14H,4,7-10H2,1-3H3,(H4,22,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid PDB UniChem Similars	Article PubMed	n/a	n/a	26	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption				Drug Metab Dispos 40: 2002-8 (2012) Article DOI: 10.1124/dmd.112.046870 BindingDB Entry DOI: 10.7270/Q22R3TCT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Streptococcus pyogenes)	BDBM134287 (US8853228, 150) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccncc1 Show InChI InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)6-4-5-14-11-16(13-17(12-14)27-2)15-7-9-24-10-8-15/h7-13H,3,5H2,1-2H3,(H4,22,23,25,26)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50329609 (5-(3-(biphenyl-3-yl)prop-1-ynyl)-6-ethylpyrimidine...) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1ccccc1 Show InChI InChI=1S/C21H20N4/c1-2-19-18(20(22)25-21(23)24-19)13-7-9-15-8-6-12-17(14-15)16-10-4-3-5-11-16/h3-6,8,10-12,14H,2,9H2,1H3,(H4,22,23,24,25)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	28	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50429700 (CHEMBL2335416) Show SMILES COc1cc(cc(c1)N1CCOCC1)C(C)C#Cc1c(C)nc(N)nc1N Show InChI InChI=1S/C20H25N5O2/c1-13(4-5-18-14(2)23-20(22)24-19(18)21)15-10-16(12-17(11-15)26-3)25-6-8-27-9-7-25/h10-13H,6-9H2,1-3H3,(H4,21,22,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50429700 (CHEMBL2335416) Show SMILES COc1cc(cc(c1)N1CCOCC1)C(C)C#Cc1c(C)nc(N)nc1N Show InChI InChI=1S/C20H25N5O2/c1-13(4-5-18-14(2)23-20(22)24-19(18)21)15-10-16(12-17(11-15)26-3)25-6-8-27-9-7-25/h10-13H,6-9H2,1-3H3,(H4,21,22,23,24)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	29	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut Curated by ChEMBL					Assay Description Inhibition of Staphylococcus aureus DHFR assessed as reduction in rate of NADPH consumption				Drug Metab Dispos 40: 2002-8 (2012) Article DOI: 10.1124/dmd.112.046870 BindingDB Entry DOI: 10.7270/Q22R3TCT
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Streptococcus pyogenes)	BDBM134288 (US8853228, 151) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1ccncc1 Show InChI InChI=1S/C20H19N5/c1-2-18-17(19(21)25-20(22)24-18)8-4-6-14-5-3-7-16(13-14)15-9-11-23-12-10-15/h3,5,7,9-13H,2,6H2,1H3,(H4,21,22,24,25)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut US Patent					Assay Description Heterocyclic analogs of propargyl-linked inhibitors of the third generation analogs were evaluated in enzyme inhibition assays, assessed for S. aur...				US Patent US8853228 (2014) BindingDB Entry DOI: 10.7270/Q2TD9W1T
					More data for this Ligand-Target Pair

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