Compile Data Set for Download or QSAR

Found 103 hits with Last Name = 'scocchera' and Initial = 'ew'   

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)
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
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
Dihydrofolate reductase (Staphylococcus aureus)	BDBM210929 (UCP1172) Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	8.90	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).				Cell Chem Biol 23: 1458-1467 (2016) Article DOI: 10.1016/j.chembiol.2016.11.007 BindingDB Entry DOI: 10.7270/Q2NP2380
					More data for this Ligand-Target Pair
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
Dihydrofolate reductase (Staphylococcus aureus)	BDBM210932 (UCP1191) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C24H22N4O4/c1-3-19-17(22(25)28-24(26)27-19)9-4-13(2)16-10-18(21-20(11-16)31-12-32-21)14-5-7-15(8-6-14)23(29)30/h5-8,10-11,13H,3,12H2,1-2H3,(H,29,30)(H4,25,26,27,28)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	10	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).				Cell Chem Biol 23: 1458-1467 (2016) Article DOI: 10.1016/j.chembiol.2016.11.007 BindingDB Entry DOI: 10.7270/Q2NP2380
					More data for this Ligand-Target Pair				3D Structure (crystal)
Dihydrofolate reductase (Staphylococcus aureus)	BDBM210931 (UCP1175) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C23H22N4O3/c1-3-20-19(21(24)27-23(25)26-20)6-4-5-14-11-17(13-18(12-14)30-2)15-7-9-16(10-8-15)22(28)29/h7-13H,3,5H2,1-2H3,(H,28,29)(H4,24,25,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	11	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).				Cell Chem Biol 23: 1458-1467 (2016) Article DOI: 10.1016/j.chembiol.2016.11.007 BindingDB Entry DOI: 10.7270/Q2NP2380
					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
Dihydrofolate reductase (Staphylococcus aureus)	BDBM210927 (UCP1039) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(c1)-c1ccncc1 Show InChI InChI=1S/C22H23N5O2/c1-4-18-16(21(23)27-22(24)26-18)7-5-6-14-12-17(15-8-10-25-11-9-15)20(29-3)19(13-14)28-2/h8-13H,4,6H2,1-3H3,(H4,23,24,26,27)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).				Cell Chem Biol 23: 1458-1467 (2016) Article DOI: 10.1016/j.chembiol.2016.11.007 BindingDB Entry DOI: 10.7270/Q2NP2380
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM210930 (UCP1173) Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	14	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).				Cell Chem Biol 23: 1458-1467 (2016) Article DOI: 10.1016/j.chembiol.2016.11.007 BindingDB Entry DOI: 10.7270/Q2NP2380
					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 (Staphylococcus aureus)	BDBM210934 (UCP1206) Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc2OCOc2c(c1)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H22N4O4/c1-3-19-17(22(25)28-24(26)27-19)9-4-13(2)16-10-18(21-20(11-16)31-12-32-21)14-5-7-15(8-6-14)23(29)30/h5-8,10-11,13H,3,12H2,1-2H3,(H,29,30)(H4,25,26,27,28)/t13-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	17	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).				Cell Chem Biol 23: 1458-1467 (2016) Article DOI: 10.1016/j.chembiol.2016.11.007 BindingDB Entry DOI: 10.7270/Q2NP2380
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM210933 (UCP1205) Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc2OCOc2c(c1)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H22N4O4/c1-3-19-17(22(25)28-24(26)27-19)9-4-13(2)16-10-18(21-20(11-16)31-12-32-21)14-5-7-15(8-6-14)23(29)30/h5-8,10-11,13H,3,12H2,1-2H3,(H,29,30)(H4,25,26,27,28)/t13-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem	PDB Article PubMed	n/a	n/a	18	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).				Cell Chem Biol 23: 1458-1467 (2016) Article DOI: 10.1016/j.chembiol.2016.11.007 BindingDB Entry DOI: 10.7270/Q2NP2380
					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 (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 (Staphylococcus aureus)	BDBM210927 (UCP1039) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(c1)-c1ccncc1 Show InChI InChI=1S/C22H23N5O2/c1-4-18-16(21(23)27-22(24)26-18)7-5-6-14-12-17(15-8-10-25-11-9-15)20(29-3)19(13-14)28-2/h8-13H,4,6H2,1-3H3,(H4,23,24,26,27)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	22	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).				Cell Chem Biol 23: 1458-1467 (2016) Article DOI: 10.1016/j.chembiol.2016.11.007 BindingDB Entry DOI: 10.7270/Q2NP2380
					More data for this Ligand-Target Pair
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 (Staphylococcus aureus)	BDBM18069 (5-[(3,4,5-trimethoxyphenyl)methyl]pyrimidine-2,4-d...) Show SMILES COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC Show InChI InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	Purchase CHEMBL DrugBank MCE KEGG MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	n/a	n/a	23	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).				Cell Chem Biol 23: 1458-1467 (2016) Article DOI: 10.1016/j.chembiol.2016.11.007 BindingDB Entry DOI: 10.7270/Q2NP2380
					More data for this Ligand-Target Pair				3D Structure (crystal)
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 (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)	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 (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)	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 (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 (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)	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)	BDBM210929 (UCP1172) Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(OC)cc(c1)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3/c1-4-21-20(22(25)28-24(26)27-21)10-5-14(2)17-11-18(13-19(12-17)31-3)15-6-8-16(9-7-15)23(29)30/h6-9,11-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	30	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).				Cell Chem Biol 23: 1458-1467 (2016) Article DOI: 10.1016/j.chembiol.2016.11.007 BindingDB Entry DOI: 10.7270/Q2NP2380
					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
Bifunctional dihydrofolate reductase-thymidylate synthase (Cryptosporidium hominis)	BDBM25827 (5-[(3S)-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-/m1/s1	PDB MMDB KEGG UniProtKB/TrEMBL B.MOAD DrugBank 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 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)	BDBM134289 (US8853228, 154) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1cccnc1 Show InChI InChI=1S/C20H19N5/c1-2-18-17(19(21)25-20(22)24-18)10-4-7-14-6-3-8-15(12-14)16-9-5-11-23-13-16/h3,5-6,8-9,11-13H,2,7H2,1H3,(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	33	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)	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)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	35	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
Bifunctional dihydrofolate reductase-thymidylate synthase (Cryptosporidium hominis)	BDBM134282 (US8853228, F2M) Show SMILES COc1cc(ccc1C(C)C#Cc1c(C)nc(N)nc1N)-c1ccccc1C Show InChI InChI=1S/C23H24N4O/c1-14-7-5-6-8-18(14)17-10-12-19(21(13-17)28-4)15(2)9-11-20-16(3)26-23(25)27-22(20)24/h5-8,10,12-13,15H,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	36	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)	BDBM210928 (UCP1164) Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	37	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).				Cell Chem Biol 23: 1458-1467 (2016) Article DOI: 10.1016/j.chembiol.2016.11.007 BindingDB Entry DOI: 10.7270/Q2NP2380
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM210932 (UCP1191) Show SMILES CCc1nc(N)nc(N)c1C#CC(C)c1cc2OCOc2c(c1)-c1ccc(cc1)C(O)=O Show InChI InChI=1S/C24H22N4O4/c1-3-19-17(22(25)28-24(26)27-19)9-4-13(2)16-10-18(21-20(11-16)31-12-32-21)14-5-7-15(8-6-14)23(29)30/h5-8,10-11,13H,3,12H2,1-2H3,(H,29,30)(H4,25,26,27,28)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid PDB UniChem	Article PubMed	n/a	n/a	41	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).				Cell Chem Biol 23: 1458-1467 (2016) Article DOI: 10.1016/j.chembiol.2016.11.007 BindingDB Entry DOI: 10.7270/Q2NP2380
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50298801 ((+/-)-5-(3-(5-methoxy-3',5'-dimethylbiphenyl-3-yl)...) Show SMILES COc1cc(cc(c1)-c1cc(C)cc(C)c1)C(C)C#Cc1c(C)nc(N)nc1N Show InChI InChI=1S/C24H26N4O/c1-14-8-15(2)10-19(9-14)20-11-18(12-21(13-20)29-5)16(3)6-7-22-17(4)27-24(26)28-23(22)25/h8-13,16H,1-5H3,(H4,25,26,27,28)	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	42	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 (Streptococcus pyogenes)	BDBM134289 (US8853228, 154) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cccc(c1)-c1cccnc1 Show InChI InChI=1S/C20H19N5/c1-2-18-17(19(21)25-20(22)24-18)10-4-7-14-6-3-8-15(12-14)16-9-5-11-23-13-16/h3,5-6,8-9,11-13H,2,7H2,1H3,(H4,21,22,24,25)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	47	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)	BDBM50329612 (6-ethyl-5-(3-(5-methoxybiphenyl-3-yl)prop-1-ynyl)p...) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccccc1 Show InChI InChI=1S/C22H22N4O/c1-3-20-19(21(23)26-22(24)25-20)11-7-8-15-12-17(14-18(13-15)27-2)16-9-5-4-6-10-16/h4-6,9-10,12-14H,3,8H2,1-2H3,(H4,23,24,25,26)	UniProtKB/TrEMBL GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	52	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)	BDBM210934 (UCP1206) Show SMILES CCc1nc(N)nc(N)c1C#C[C@H](C)c1cc2OCOc2c(c1)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H22N4O4/c1-3-19-17(22(25)28-24(26)27-19)9-4-13(2)16-10-18(21-20(11-16)31-12-32-21)14-5-7-15(8-6-14)23(29)30/h5-8,10-11,13H,3,12H2,1-2H3,(H,29,30)(H4,25,26,27,28)/t13-/m0/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	54	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).				Cell Chem Biol 23: 1458-1467 (2016) Article DOI: 10.1016/j.chembiol.2016.11.007 BindingDB Entry DOI: 10.7270/Q2NP2380
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	BDBM50329612 (6-ethyl-5-(3-(5-methoxybiphenyl-3-yl)prop-1-ynyl)p...) Show SMILES CCc1nc(N)nc(N)c1C#CCc1cc(OC)cc(c1)-c1ccccc1 Show InChI InChI=1S/C22H22N4O/c1-3-20-19(21(23)26-22(24)25-20)11-7-8-15-12-17(14-18(13-15)27-2)16-9-5-4-6-10-16/h4-6,9-10,12-14H,3,8H2,1-2H3,(H4,23,24,25,26)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	US Patent	n/a	n/a	59	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 (Homo sapiens (Human))	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 NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid PDB UniChem Similars	PDB US Patent	n/a	n/a	61	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)	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)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	US Patent	n/a	n/a	67	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)	BDBM210928 (UCP1164) Show SMILES CCc1nc(N)nc(N)c1C#C[C@@H](C)c1cc(ccc1OC)-c1ccc(cc1)C(O)=O |r| Show InChI InChI=1S/C24H24N4O3/c1-4-20-18(22(25)28-24(26)27-20)11-5-14(2)19-13-17(10-12-21(19)31-3)15-6-8-16(9-7-15)23(29)30/h6-10,12-14H,4H2,1-3H3,(H,29,30)(H4,25,26,27,28)/t14-/m1/s1	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	73	n/a	n/a	n/a	n/a	n/a	n/a
University of Connecticut					Assay Description IC50 values were determined following a standard method that has been described previously (Reeve et al., 2014, 2016).				Cell Chem Biol 23: 1458-1467 (2016) Article DOI: 10.1016/j.chembiol.2016.11.007 BindingDB Entry DOI: 10.7270/Q2NP2380
					More data for this Ligand-Target Pair
Dihydrofolate reductase (Staphylococcus aureus)	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)	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	US Patent	n/a	n/a	75	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

Displayed 1 to 50 (of 103 total )  |  Next  |  Last  >>

Jump to: