Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with all data for entry = 50004532   

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
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483801 (CHEMBL1770508) Show SMILES Clc1cccc(c1)-n1ncc(N2CCN(CC2)S(=O)(=O)c2ccc3ccccc3c2)c(OC2CCCC2)c1=O Show InChI InChI=1S/C29H29ClN4O4S/c30-23-8-5-9-24(19-23)34-29(35)28(38-25-10-3-4-11-25)27(20-31-34)32-14-16-33(17-15-32)39(36,37)26-13-12-21-6-1-2-7-22(21)18-26/h1-2,5-9,12-13,18-20,25H,3-4,10-11,14-17H2	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	130	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483806 (CHEMBL1770514) Show SMILES Clc1cccc(c1)-n1ncc(N2CCN(CC2)S(=O)(=O)Cc2noc3ccccc23)c(OC2CCCC2)c1=O Show InChI InChI=1S/C27H28ClN5O5S/c28-19-6-5-7-20(16-19)33-27(34)26(37-21-8-1-2-9-21)24(17-29-33)31-12-14-32(15-13-31)39(35,36)18-23-22-10-3-4-11-25(22)38-30-23/h3-7,10-11,16-17,21H,1-2,8-9,12-15,18H2	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	140	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483789 (CHEMBL1770509) Show SMILES Cn1ccc2ccc(cc12)S(=O)(=O)N1CCN(CC1)c1cnn(-c2cccc(Cl)c2)c(=O)c1OC1CCCC1 Show InChI InChI=1S/C28H30ClN5O4S/c1-31-12-11-20-9-10-24(18-25(20)31)39(36,37)33-15-13-32(14-16-33)26-19-30-34(22-6-4-5-21(29)17-22)28(35)27(26)38-23-7-2-3-8-23/h4-6,9-12,17-19,23H,2-3,7-8,13-16H2,1H3	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	281	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483790 (CHEMBL1770510) Show SMILES Clc1cccc(c1)-n1ncc(N2CCN(CC2)S(=O)(=O)Cc2ccccc2)c(OC2CCCC2)c1=O Show InChI InChI=1S/C26H29ClN4O4S/c27-21-9-6-10-22(17-21)31-26(32)25(35-23-11-4-5-12-23)24(18-28-31)29-13-15-30(16-14-29)36(33,34)19-20-7-2-1-3-8-20/h1-3,6-10,17-18,23H,4-5,11-16,19H2	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	378	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483791 (CHEMBL1770511) Show SMILES Clc1cccc(c1)-n1ncc(N2CCN(CC2)S(=O)(=O)Cc2ccsc2)c(OC2CCCC2)c1=O Show InChI InChI=1S/C24H27ClN4O4S2/c25-19-4-3-5-20(14-19)29-24(30)23(33-21-6-1-2-7-21)22(15-26-29)27-9-11-28(12-10-27)35(31,32)17-18-8-13-34-16-18/h3-5,8,13-16,21H,1-2,6-7,9-12,17H2	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	411	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483792 (CHEMBL1770513) Show SMILES Clc1cccc(c1)-n1ncc(N2CCN(CC2)S(=O)(=O)C2Cc3ccccc3C2)c(OC2CCCC2)c1=O Show InChI InChI=1S/C28H31ClN4O4S/c29-22-8-5-9-23(18-22)33-28(34)27(37-24-10-3-4-11-24)26(19-30-33)31-12-14-32(15-13-31)38(35,36)25-16-20-6-1-2-7-21(20)17-25/h1-2,5-9,18-19,24-25H,3-4,10-17H2	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	522	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483805 (CHEMBL1770506) Show SMILES Clc1cccc(c1)-n1ncc(N2CCN(CC2)S(=O)(=O)c2ccsc2)c(OC2CCCC2)c1=O Show InChI InChI=1S/C23H25ClN4O4S2/c24-17-4-3-5-18(14-17)28-23(29)22(32-19-6-1-2-7-19)21(15-25-28)26-9-11-27(12-10-26)34(30,31)20-8-13-33-16-20/h3-5,8,13-16,19H,1-2,6-7,9-12H2	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	806	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483795 (CHEMBL1770502) Show SMILES CC(C)(C)S(=O)(=O)N1CCN(CC1)c1cnn(-c2cccc(Cl)c2)c(=O)c1OC1CCCC1 Show InChI InChI=1S/C23H31ClN4O4S/c1-23(2,3)33(30,31)27-13-11-26(12-14-27)20-16-25-28(18-8-6-7-17(24)15-18)22(29)21(20)32-19-9-4-5-10-19/h6-8,15-16,19H,4-5,9-14H2,1-3H3	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	828	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483796 (CHEMBL1770504) Show SMILES COCCS(=O)(=O)N1CCN(CC1)c1cnn(-c2cccc(Cl)c2)c(=O)c1OC1CCCC1 Show InChI InChI=1S/C22H29ClN4O5S/c1-31-13-14-33(29,30)26-11-9-25(10-12-26)20-16-24-27(18-6-4-5-17(23)15-18)22(28)21(20)32-19-7-2-3-8-19/h4-6,15-16,19H,2-3,7-14H2,1H3	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	865	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483804 (CHEMBL1770503) Show SMILES Clc1cccc(c1)-n1ncc(N2CCN(CC2)S(=O)(=O)C2CCCC2)c(OC2CCCC2)c1=O Show InChI InChI=1S/C24H31ClN4O4S/c25-18-6-5-7-19(16-18)29-24(30)23(33-20-8-1-2-9-20)22(17-26-29)27-12-14-28(15-13-27)34(31,32)21-10-3-4-11-21/h5-7,16-17,20-21H,1-4,8-15H2	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.22E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483802 (CHEMBL1770512) Show SMILES Clc1cccc(c1)-n1ncc(N2CCN(CC2)S(=O)(=O)CCc2ccccc2)c(OC2CCCC2)c1=O Show InChI InChI=1S/C27H31ClN4O4S/c28-22-9-6-10-23(19-22)32-27(33)26(36-24-11-4-5-12-24)25(20-29-32)30-14-16-31(17-15-30)37(34,35)18-13-21-7-2-1-3-8-21/h1-3,6-10,19-20,24H,4-5,11-18H2	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.47E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483448 (CHEMBL1684744) Show SMILES CCOCCOc1c(cnn(-c2ccccc2)c1=O)N1CCN(CC1)S(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C25H30N4O5S/c1-2-33-17-18-34-24-23(19-26-29(25(24)30)22-11-7-4-8-12-22)27-13-15-28(16-14-27)35(31,32)20-21-9-5-3-6-10-21/h3-12,19H,2,13-18,20H2,1H3	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483793 (CHEMBL1770499) Show SMILES CCCCCCc1c(ncn(-c2cccc(Cl)c2)c1=O)N1CCN(CC1)S(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C27H33ClN4O3S/c1-2-3-4-8-14-25-26(29-21-32(27(25)33)24-13-9-12-23(28)19-24)30-15-17-31(18-16-30)36(34,35)20-22-10-6-5-7-11-22/h5-7,9-13,19,21H,2-4,8,14-18,20H2,1H3	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.45E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483794 (CHEMBL1770501) Show SMILES Fc1ccc(cc1)-c1c(ccn(-c2ccccc2)c1=O)N1CCN(CC1)S(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C28H26FN3O3S/c29-24-13-11-23(12-14-24)27-26(15-16-32(28(27)33)25-9-5-2-6-10-25)30-17-19-31(20-18-30)36(34,35)21-22-7-3-1-4-8-22/h1-16H,17-21H2	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.76E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483788 (CHEMBL1770497) Show SMILES CCOCCOc1nn(-c2ccccc2)c(=O)c(OCCOCC)c1N1CCN(CC1)S(=O)(=O)Cc1ccccc1 Show InChI InChI=1S/C29H38N4O7S/c1-3-37-19-21-39-27-26(31-15-17-32(18-16-31)41(35,36)23-24-11-7-5-8-12-24)28(40-22-20-38-4-2)30-33(29(27)34)25-13-9-6-10-14-25/h5-14H,3-4,15-23H2,1-2H3	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.15E+3	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483800 (CHEMBL1770515) Show SMILES Clc1cccc(c1)-n1ncc(N2CCN(CC2)S(=O)(=O)CCCc2ccccc2)c(OC2CCCC2)c1=O Show InChI InChI=1S/C28H33ClN4O4S/c29-23-11-6-12-24(20-23)33-28(34)27(37-25-13-4-5-14-25)26(21-30-33)31-15-17-32(18-16-31)38(35,36)19-7-10-22-8-2-1-3-9-22/h1-3,6,8-9,11-12,20-21,25H,4-5,7,10,13-19H2	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.12E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483803 (CHEMBL1770155) Show SMILES CCOCCOc1cc(nnc1N1CCN(CC1)S(=O)(=O)Cc1ccccc1)-c1ccccc1 Show InChI InChI=1S/C25H30N4O4S/c1-2-32-17-18-33-24-19-23(22-11-7-4-8-12-22)26-27-25(24)28-13-15-29(16-14-28)34(30,31)20-21-9-5-3-6-10-21/h3-12,19H,2,13-18,20H2,1H3	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	7.66E+4	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483798 (CHEMBL1770496) Show SMILES CCOCCOc1c(N2CCN(CC2)S(=O)(=O)Cc2ccccc2)c(C)nn(-c2ccccc2)c1=O Show InChI InChI=1S/C26H32N4O5S/c1-3-34-18-19-35-25-24(21(2)27-30(26(25)31)23-12-8-5-9-13-23)28-14-16-29(17-15-28)36(32,33)20-22-10-6-4-7-11-22/h4-13H,3,14-20H2,1-2H3	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.38E+5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483797 (CHEMBL1770505) Show SMILES OC(=O)CCS(=O)(=O)N1CCN(CC1)c1cnn(-c2cccc(Cl)c2)c(=O)c1OC1CCCC1 Show InChI InChI=1S/C22H27ClN4O6S/c23-16-4-3-5-17(14-16)27-22(30)21(33-18-6-1-2-7-18)19(15-24-27)25-9-11-26(12-10-25)34(31,32)13-8-20(28)29/h3-5,14-15,18H,1-2,6-13H2,(H,28,29)	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.13E+5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair
1,3-beta-glucan synthase (Candida albicans (Yeast))	BDBM50483799 (CHEMBL1770498) Show SMILES CCOCCOc1cc(ccc1N1CCN(CC1)S(=O)(=O)Cc1ccccc1)-c1ccccc1 Show InChI InChI=1S/C27H32N2O4S/c1-2-32-19-20-33-27-21-25(24-11-7-4-8-12-24)13-14-26(27)28-15-17-29(18-16-28)34(30,31)22-23-9-5-3-6-10-23/h3-14,21H,2,15-20,22H2,1H3	UniProtKB/TrEMBL GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.87E+5	n/a	n/a	n/a	n/a	n/a	n/a
Merck Research Laboratories Curated by ChEMBL					Assay Description Inhibition of Candida albicans BWP17 1,3-beta-glucan synthase				Bioorg Med Chem Lett 21: 2890-3 (2011) Article DOI: 10.1016/j.bmcl.2011.03.083 BindingDB Entry DOI: 10.7270/Q2SQ937S
					More data for this Ligand-Target Pair