Compile Data Set for Download or QSAR

Found 103 hits with Last Name = 'yao' and Initial = 'sq'   

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
Glutathione S-transferase P (Homo sapiens (Human))	BDBM50586719 (CHEMBL5079695) Show SMILES O=c1cc1-c1ccc2ccccc2c1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	360	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant GSTP1 (unknown origin) using GSH substrate				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02024 BindingDB Entry DOI: 10.7270/Q2MK6HSV
					More data for this Ligand-Target Pair
Glutathione S-transferase P (Homo sapiens (Human))	BDBM50586714 (CHEMBL5088562) Show SMILES O=c1cc1-c1ccc(OCc2ccccc2)cc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	730	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant GSTP1 (unknown origin) using GSH substrate				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02024 BindingDB Entry DOI: 10.7270/Q2MK6HSV
					More data for this Ligand-Target Pair
Glutathione S-transferase P (Homo sapiens (Human))	BDBM50586717 (CHEMBL5081631) Show SMILES O=c1cc1-c1ccc(Oc2ccccc2)cc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	730	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant GSTP1 (unknown origin) using GSH substrate				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02024 BindingDB Entry DOI: 10.7270/Q2MK6HSV
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104051 (PDI inhibitor P14) Show SMILES Fc1ccc(cc1C(F)(F)F)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C |r| Show InChI InChI=1S/C22H18F4N2O5S/c1-3-11-27-21(30)19(12-14-5-8-16(9-6-14)33-34(31,32)4-2)28-20(29)15-7-10-18(23)17(13-15)22(24,25)26/h1,4-10,13,19H,2,11-12H2,(H,27,30)(H,28,29)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.00E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104048 (PDI inhibitor P11) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC12 |r| Show InChI InChI=1S/C37H50N6O9S2/c1-5-54(49,50)52-26-17-15-25(16-18-26)22-27(40-34(46)28(21-24-11-7-6-8-12-24)42-36(48)51-37(2,3)4)33(45)39-20-19-38-31(44)14-10-9-13-30-32-29(23-53-30)41-35(47)43-32/h5-8,11-12,15-18,27-30,32H,1,9-10,13-14,19-23H2,2-4H3,(H,38,44)(H,39,45)(H,40,46)(H,42,48)(H2,41,43,47)/t27-,28-,29?,30-,32?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104052 (PDI inhibitor P15) Show SMILES CCc1ccc(cc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C |r| Show InChI InChI=1S/C23H24N2O5S/c1-4-15-24-23(27)21(25-22(26)19-11-7-17(5-2)8-12-19)16-18-9-13-20(14-10-18)30-31(28,29)6-3/h1,6-14,21H,3,5,15-16H2,2H3,(H,24,27)(H,25,26)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.10E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Glutathione S-transferase P (Homo sapiens (Human))	BDBM50586716 (CHEMBL5077875) Show SMILES O=C(CCCCc1cc1=O)OCC#C Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.18E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant GSTP1 (unknown origin) using GSH substrate				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02024 BindingDB Entry DOI: 10.7270/Q2MK6HSV
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104059 (PDI inhibitor P22) Show SMILES COc1c(F)c(F)cc(C(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C=C)cc2)C(=O)NCC#C)c1F |r| Show InChI InChI=1S/C22H19F3N2O6S/c1-4-10-26-22(29)17(11-13-6-8-14(9-7-13)33-34(30,31)5-2)27-21(28)15-12-16(23)19(25)20(32-3)18(15)24/h1,5-9,12,17H,2,10-11H2,3H3,(H,26,29)(H,27,28)/t17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.40E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM206322 (2-(4-chlorophenyl)-6-((4-(((4-fluorophenyl)amino)m...) Show SMILES Fc1ccc(NCc2cn(Cc3ccc4oc(cc(=O)c4c3)-c3ccc(Cl)cc3)nn2)cc1 Show InChI InChI=1S/C25H18ClFN4O2/c26-18-4-2-17(3-5-18)25-12-23(32)22-11-16(1-10-24(22)33-25)14-31-15-21(29-30-31)13-28-20-8-6-19(27)7-9-20/h1-12,15,28H,13-14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.60E+3	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University of Technology					Assay Description The inhibitory activities of flavones were determined in vitroby using fluorescent probe method following the general proceduredescribed in the liter...				Chem Biol Drug Des 89: 141-151 (2017) Article DOI: 10.1111/cbdd.12841 BindingDB Entry DOI: 10.7270/Q2J9656Q
					More data for this Ligand-Target Pair
Glutathione S-transferase P (Homo sapiens (Human))	BDBM50586715 (CHEMBL5083204) Show SMILES O=c1cc1-c1ccc(OCC#C)cc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.64E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant GSTP1 (unknown origin) using GSH substrate				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02024 BindingDB Entry DOI: 10.7270/Q2MK6HSV
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104038 (PDI inhibitor P1) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCCC#C |r| Show InChI InChI=1S/C29H35N3O7S/c1-6-8-18-30-26(33)24(20-22-14-16-23(17-15-22)39-40(36,37)7-2)31-27(34)25(19-21-12-10-9-11-13-21)32-28(35)38-29(3,4)5/h1,7,9-17,24-25H,2,8,18-20H2,3-5H3,(H,30,33)(H,31,34)(H,32,35)/t24-,25-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.70E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104039 (PDI inhibitor P2) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cc(=O)oc2cc(OS(=O)(=O)C=C)ccc12)C(=O)NCCC#C |r| Show InChI InChI=1S/C32H35N3O9S/c1-6-8-16-33-29(37)26(18-22-19-28(36)42-27-20-23(14-15-24(22)27)44-45(40,41)7-2)34-30(38)25(17-21-12-10-9-11-13-21)35-31(39)43-32(3,4)5/h1,7,9-15,19-20,25-26H,2,8,16-18H2,3-5H3,(H,33,37)(H,34,38)(H,35,39)/t25-,26-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104060 (PDI inhibitor P23) Show SMILES C=CS(=O)(=O)Oc1ccc(C[C@H](NC(=O)C(=O)c2ccccc2)C(=O)NCC#C)cc1 |r| Show InChI InChI=1S/C22H20N2O6S/c1-3-14-23-21(26)19(24-22(27)20(25)17-8-6-5-7-9-17)15-16-10-12-18(13-11-16)30-31(28,29)4-2/h1,4-13,19H,2,14-15H2,(H,23,26)(H,24,27)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.80E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104043 (PDI inhibitor P6) Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C |r| Show InChI InChI=1S/C28H33N3O7S/c1-6-17-29-25(32)23(19-21-13-15-22(16-14-21)38-39(35,36)7-2)30-26(33)24(18-20-11-9-8-10-12-20)31-27(34)37-28(3,4)5/h1,7-16,23-24H,2,17-19H2,3-5H3,(H,29,32)(H,30,33)(H,31,34)/t23-,24-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	1.90E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Glutathione S-transferase P (Homo sapiens (Human))	BDBM50586713 (CHEMBL5094817) Show SMILES COc1ccc2cc(ccc2c1)-c1cc1=O Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.99E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant GSTP1 (unknown origin) using GSH substrate				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02024 BindingDB Entry DOI: 10.7270/Q2MK6HSV
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104047 (PDI inhibitor P10) Show SMILES C=CS(=O)(=O)Oc1ccc(C[C@H](NC(=O)C2(CC2)c2ccccc2)C(=O)NCC#C)cc1 |r| Show InChI InChI=1S/C24H24N2O5S/c1-3-16-25-22(27)21(17-18-10-12-20(13-11-18)31-32(29,30)4-2)26-23(28)24(14-15-24)19-8-6-5-7-9-19/h1,4-13,21H,2,14-17H2,(H,25,27)(H,26,28)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM206322 (2-(4-chlorophenyl)-6-((4-(((4-fluorophenyl)amino)m...) Show SMILES Fc1ccc(NCc2cn(Cc3ccc4oc(cc(=O)c4c3)-c3ccc(Cl)cc3)nn2)cc1 Show InChI InChI=1S/C25H18ClFN4O2/c26-18-4-2-17(3-5-18)25-12-23(32)22-11-16(1-10-24(22)33-25)14-31-15-21(29-30-31)13-28-20-8-6-19(27)7-9-20/h1-12,15,28H,13-14H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.10E+3	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University of Technology					Assay Description The inhibitory activities of flavones were determined in vitroby using fluorescent probe method following the general proceduredescribed in the liter...				Chem Biol Drug Des 89: 141-151 (2017) Article DOI: 10.1111/cbdd.12841 BindingDB Entry DOI: 10.7270/Q2J9656Q
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104061 (PDI inhibitor P24) Show SMILES C=CS(=O)(=O)Oc1ccc(C[C@H](NC(=O)CCc2ccccc2)C(=O)NCC#C)cc1 |r| Show InChI InChI=1S/C23H24N2O5S/c1-3-16-24-23(27)21(25-22(26)15-12-18-8-6-5-7-9-18)17-19-10-13-20(14-11-19)30-31(28,29)4-2/h1,4-11,13-14,21H,2,12,15-17H2,(H,24,27)(H,25,26)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.20E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104053 (PDI inhibitor P16) Show SMILES CC1(CCCCC1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C |r| Show InChI InChI=1S/C22H28N2O5S/c1-4-15-23-20(25)19(24-21(26)22(3)13-7-6-8-14-22)16-17-9-11-18(12-10-17)29-30(27,28)5-2/h1,5,9-12,19H,2,6-8,13-16H2,3H3,(H,23,25)(H,24,26)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.30E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104050 (PDI inhibitor P13) Show SMILES Fc1c(F)c(F)c(C(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C=C)cc2)C(=O)NCC#C)c(F)c1F |r| Show InChI InChI=1S/C21H15F5N2O5S/c1-3-9-27-20(29)13(10-11-5-7-12(8-6-11)33-34(31,32)4-2)28-21(30)14-15(22)17(24)19(26)18(25)16(14)23/h1,4-8,13H,2,9-10H2,(H,27,29)(H,28,30)/t13-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104058 (PDI inhibitor P21) Show SMILES Cc1ccc(cc1F)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C |r| Show InChI InChI=1S/C22H21FN2O5S/c1-4-12-24-22(27)20(25-21(26)17-9-6-15(3)19(23)14-17)13-16-7-10-18(11-8-16)30-31(28,29)5-2/h1,5-11,14,20H,2,12-13H2,3H3,(H,24,27)(H,25,26)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104056 (PDI inhibitor P19) Show SMILES CC1(CC1(Cl)Cl)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C |r| Show InChI InChI=1S/C19H20Cl2N2O5S/c1-4-10-22-16(24)15(23-17(25)18(3)12-19(18,20)21)11-13-6-8-14(9-7-13)28-29(26,27)5-2/h1,5-9,15H,2,10-12H2,3H3,(H,22,24)(H,23,25)/t15-,18?/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.50E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50297440 (CHEMBL556236 | N,N'-((4S,5R,6R,7S)-5,6-dihydroxy-2...) Show SMILES CC(C)C[C@H](NC(=O)CC1CCCCC1)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)CC1CCCCC1 |r| Show InChI InChI=1S/C28H52N2O4/c1-19(2)15-23(29-25(31)17-21-11-7-5-8-12-21)27(33)28(34)24(16-20(3)4)30-26(32)18-22-13-9-6-10-14-22/h19-24,27-28,33-34H,5-18H2,1-4H3,(H,29,31)(H,30,32)/t23-,24-,27+,28+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.64E+3	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-1 in fluorescence microplate assay				Bioorg Med Chem Lett 19: 3945-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.041 BindingDB Entry DOI: 10.7270/Q2TD9XD5
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104045 (PDI inhibitor P8) Show SMILES C=CS(=O)(=O)Oc1ccc(C[C@H](NC(=O)c2ccc3ccccc3c2)C(=O)NCC#C)cc1 |r| Show InChI InChI=1S/C25H22N2O5S/c1-3-15-26-25(29)23(16-18-9-13-22(14-10-18)32-33(30,31)4-2)27-24(28)21-12-11-19-7-5-6-8-20(19)17-21/h1,4-14,17,23H,2,15-16H2,(H,26,29)(H,27,28)/t23-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.70E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104055 (PDI inhibitor P18) Show SMILES Fc1ccc(C(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C=C)cc2)C(=O)NCC#C)c(Cl)c1 |r| Show InChI InChI=1S/C21H18ClFN2O5S/c1-3-11-24-21(27)19(25-20(26)17-10-7-15(23)13-18(17)22)12-14-5-8-16(9-6-14)30-31(28,29)4-2/h1,4-10,13,19H,2,11-12H2,(H,24,27)(H,25,26)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	2.80E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104044 (PDI inhibitor P7) Show SMILES Cc1ccc(C(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C=C)cc2)C(=O)NCC#C)c(C)c1 |r| Show InChI InChI=1S/C23H24N2O5S/c1-5-13-24-23(27)21(25-22(26)20-12-7-16(3)14-17(20)4)15-18-8-10-19(11-9-18)30-31(28,29)6-2/h1,6-12,14,21H,2,13,15H2,3-4H3,(H,24,27)(H,25,26)/t21-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.10E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Glutathione S-transferase P (Homo sapiens (Human))	BDBM50586718 (CHEMBL5090321) Show SMILES O=c1cc1-c1ccc(OCc2ccc(cc2)-c2ccccc2)cc1 Show InChI	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	n/a	n/a
TBA					Assay Description Inhibition of recombinant GSTP1 (unknown origin) using GSH substrate				Citation and Details Article DOI: 10.1021/acs.jmedchem.0c02024 BindingDB Entry DOI: 10.7270/Q2MK6HSV
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104049 (PDI inhibitor P12) Show SMILES CCC(C)(C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C |r| Show InChI InChI=1S/C20H26N2O5S/c1-6-13-21-18(23)17(22-19(24)20(4,5)7-2)14-15-9-11-16(12-10-15)27-28(25,26)8-3/h1,8-12,17H,3,7,13-14H2,2,4-5H3,(H,21,23)(H,22,24)/t17-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.20E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104054 (PDI inhibitor P17) Show SMILES COc1ccc(CCC(=O)N[C@@H](Cc2ccc(OS(=O)(=O)C=C)cc2)C(=O)NCC#C)cc1 |r| Show InChI InChI=1S/C24H26N2O6S/c1-4-16-25-24(28)22(17-19-8-13-21(14-9-19)32-33(29,30)5-2)26-23(27)15-10-18-6-11-20(31-3)12-7-18/h1,5-9,11-14,22H,2,10,15-17H2,3H3,(H,25,28)(H,26,27)/t22-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.30E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104062 (PDI inhibitor P25) Show SMILES COc1cc(Br)c(cc1OC)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C |r| Show InChI InChI=1S/C23H23BrN2O7S/c1-5-11-25-23(28)19(12-15-7-9-16(10-8-15)33-34(29,30)6-2)26-22(27)17-13-20(31-3)21(32-4)14-18(17)24/h1,6-10,13-14,19H,2,11-12H2,3-4H3,(H,25,28)(H,26,27)/t19-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	3.40E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM50297438 (CHEMBL560343 | N,N'-((2S,3R,4R,5S)-3,4-dihydroxy-1...) Show SMILES O[C@@H]([C@H](O)[C@H](Cc1ccccc1)NC(=O)CC1CCCCC1)[C@H](Cc1ccccc1)NC(=O)CC1CCCCC1 |r| Show InChI InChI=1S/C34H48N2O4/c37-31(23-27-17-9-3-10-18-27)35-29(21-25-13-5-1-6-14-25)33(39)34(40)30(22-26-15-7-2-8-16-26)36-32(38)24-28-19-11-4-12-20-28/h1-2,5-8,13-16,27-30,33-34,39-40H,3-4,9-12,17-24H2,(H,35,37)(H,36,38)/t29-,30-,33+,34+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.91E+3	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-2 in fluorescence microplate assay				Bioorg Med Chem Lett 19: 3945-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.041 BindingDB Entry DOI: 10.7270/Q2TD9XD5
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50297438 (CHEMBL560343 | N,N'-((2S,3R,4R,5S)-3,4-dihydroxy-1...) Show SMILES O[C@@H]([C@H](O)[C@H](Cc1ccccc1)NC(=O)CC1CCCCC1)[C@H](Cc1ccccc1)NC(=O)CC1CCCCC1 |r| Show InChI InChI=1S/C34H48N2O4/c37-31(23-27-17-9-3-10-18-27)35-29(21-25-13-5-1-6-14-25)33(39)34(40)30(22-26-15-7-2-8-16-26)36-32(38)24-28-19-11-4-12-20-28/h1-2,5-8,13-16,27-30,33-34,39-40H,3-4,9-12,17-24H2,(H,35,37)(H,36,38)/t29-,30-,33+,34+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.39E+3	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-1 in fluorescence microplate assay				Bioorg Med Chem Lett 19: 3945-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.041 BindingDB Entry DOI: 10.7270/Q2TD9XD5
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104046 (PDI inhibitor P9) Show SMILES COc1ccc(cc1)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C |r| Show InChI InChI=1S/C22H22N2O6S/c1-4-14-23-22(26)20(24-21(25)17-8-12-18(29-3)13-9-17)15-16-6-10-19(11-7-16)30-31(27,28)5-2/h1,5-13,20H,2,14-15H2,3H3,(H,23,26)(H,24,25)/t20-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.30E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Protein disulfide-isomerase (Homo sapiens (Human))	BDBM104057 (PDI inhibitor P20) Show SMILES CCC(Cl)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)C=C)cc1)C(=O)NCC#C |r| Show InChI InChI=1S/C18H21ClN2O5S/c1-4-11-20-18(23)16(21-17(22)15(19)5-2)12-13-7-9-14(10-8-13)26-27(24,25)6-3/h1,6-10,15-16H,3,5,11-12H2,2H3,(H,20,23)(H,21,22)/t15?,16-/m0/s1	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	n/a	n/a	5.70E+3	n/a	n/a	n/a	n/a	7.0	n/a
National University of Singapore					Assay Description The assay was carried out in 384-well plates according to literature procedures [46]. Each well contained 100mM sodium phosphate and 0.2mM EDTA pH 7...				ACS Chem Biol 8: 2577-85 (2013) Article DOI: 10.1021/cb4002602 BindingDB Entry DOI: 10.7270/Q2805180
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM50297442 (CHEMBL555902 | N-((2S,3R,4R,5S)-5-(2-chloro-4-fluo...) Show SMILES O[C@@H]([C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1Cl)[C@H](Cc1ccccc1)NC(=O)c1ccc2OCCOc2c1 |r| Show InChI InChI=1S/C34H32ClFN2O6/c35-26-20-24(36)12-13-25(26)34(42)38-28(18-22-9-5-2-6-10-22)32(40)31(39)27(17-21-7-3-1-4-8-21)37-33(41)23-11-14-29-30(19-23)44-16-15-43-29/h1-14,19-20,27-28,31-32,39-40H,15-18H2,(H,37,41)(H,38,42)/t27-,28-,31+,32+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.18E+4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-2 in fluorescence microplate assay				Bioorg Med Chem Lett 19: 3945-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.041 BindingDB Entry DOI: 10.7270/Q2TD9XD5
					More data for this Ligand-Target Pair				3D Structure (docked)
Plasmepsin II (Plasmodium falciparum)	BDBM50297441 (CHEMBL556509 | N-((2S,3R,4R,5S)-3,4-dihydroxy-1,6-...) Show SMILES Cc1ccc(cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C1CCOC1 |r| Show InChI InChI=1S/C30H35N3O5/c1-20-12-13-23(18-31-20)29(36)32-25(16-21-8-4-2-5-9-21)27(34)28(35)26(17-22-10-6-3-7-11-22)33-30(37)24-14-15-38-19-24/h2-13,18,24-28,34-35H,14-17,19H2,1H3,(H,32,36)(H,33,37)/t24?,25-,26-,27+,28+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.27E+4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-2 in fluorescence microplate assay				Bioorg Med Chem Lett 19: 3945-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.041 BindingDB Entry DOI: 10.7270/Q2TD9XD5
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM206295 (4-chloro-N-((1-((4-oxo-2-phenyl-4H-chromen-6-yl)me...) Show SMILES Clc1ccc(cc1)C(=O)NCc1cn(Cc2ccc3oc(cc(=O)c3c2)-c2ccccc2)nn1 Show InChI InChI=1S/C26H19ClN4O3/c27-20-9-7-19(8-10-20)26(33)28-14-21-16-31(30-29-21)15-17-6-11-24-22(12-17)23(32)13-25(34-24)18-4-2-1-3-5-18/h1-13,16H,14-15H2,(H,28,33)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.56E+4	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University of Technology					Assay Description The inhibitory activities of flavones were determined in vitroby using fluorescent probe method following the general proceduredescribed in the liter...				Chem Biol Drug Des 89: 141-151 (2017) Article DOI: 10.1111/cbdd.12841 BindingDB Entry DOI: 10.7270/Q2J9656Q
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50297443 (CHEMBL561885 | N,N'-((4S,5R,6R,7S)-5,6-dihydroxy-2...) Show SMILES COc1cccc(c1)C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)c1cccc(OC)c1 |r| Show InChI InChI=1S/C28H40N2O6/c1-17(2)13-23(29-27(33)19-9-7-11-21(15-19)35-5)25(31)26(32)24(14-18(3)4)30-28(34)20-10-8-12-22(16-20)36-6/h7-12,15-18,23-26,31-32H,13-14H2,1-6H3,(H,29,33)(H,30,34)/t23-,24-,25+,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	1.65E+4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-1 in fluorescence microplate assay				Bioorg Med Chem Lett 19: 3945-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.041 BindingDB Entry DOI: 10.7270/Q2TD9XD5
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50297441 (CHEMBL556509 | N-((2S,3R,4R,5S)-3,4-dihydroxy-1,6-...) Show SMILES Cc1ccc(cn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)C1CCOC1 |r| Show InChI InChI=1S/C30H35N3O5/c1-20-12-13-23(18-31-20)29(36)32-25(16-21-8-4-2-5-9-21)27(34)28(35)26(17-22-10-6-3-7-11-22)33-30(37)24-14-15-38-19-24/h2-13,18,24-28,34-35H,14-17,19H2,1H3,(H,32,36)(H,33,37)/t24?,25-,26-,27+,28+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-1 in fluorescence microplate assay				Bioorg Med Chem Lett 19: 3945-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.041 BindingDB Entry DOI: 10.7270/Q2TD9XD5
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM50297439 (CHEMBL564804 | N,N'-((4S,5R,6R,7S)-5,6-dihydroxy-2...) Show SMILES COc1ccccc1C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)c1ccccc1OC |r| Show InChI InChI=1S/C28H40N2O6/c1-17(2)15-21(29-27(33)19-11-7-9-13-23(19)35-5)25(31)26(32)22(16-18(3)4)30-28(34)20-12-8-10-14-24(20)36-6/h7-14,17-18,21-22,25-26,31-32H,15-16H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,25+,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-2 in fluorescence microplate assay				Bioorg Med Chem Lett 19: 3945-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.041 BindingDB Entry DOI: 10.7270/Q2TD9XD5
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50297437 (CHEMBL541232 | N,N'-((2S,3R,4R,5S)-3,4-dihydroxy-1...) Show SMILES O[C@@H]([C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1Cl)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1Cl |r| Show InChI InChI=1S/C32H28Cl2F2N2O4/c33-25-17-21(35)11-13-23(25)31(41)37-27(15-19-7-3-1-4-8-19)29(39)30(40)28(16-20-9-5-2-6-10-20)38-32(42)24-14-12-22(36)18-26(24)34/h1-14,17-18,27-30,39-40H,15-16H2,(H,37,41)(H,38,42)/t27-,28-,29+,30+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-1 in fluorescence microplate assay				Bioorg Med Chem Lett 19: 3945-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.041 BindingDB Entry DOI: 10.7270/Q2TD9XD5
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50297439 (CHEMBL564804 | N,N'-((4S,5R,6R,7S)-5,6-dihydroxy-2...) Show SMILES COc1ccccc1C(=O)N[C@@H](CC(C)C)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)c1ccccc1OC |r| Show InChI InChI=1S/C28H40N2O6/c1-17(2)15-21(29-27(33)19-11-7-9-13-23(19)35-5)25(31)26(32)22(16-18(3)4)30-28(34)20-12-8-10-14-24(20)36-6/h7-14,17-18,21-22,25-26,31-32H,15-16H2,1-6H3,(H,29,33)(H,30,34)/t21-,22-,25+,26+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-1 in fluorescence microplate assay				Bioorg Med Chem Lett 19: 3945-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.041 BindingDB Entry DOI: 10.7270/Q2TD9XD5
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM50297440 (CHEMBL556236 | N,N'-((4S,5R,6R,7S)-5,6-dihydroxy-2...) Show SMILES CC(C)C[C@H](NC(=O)CC1CCCCC1)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)CC1CCCCC1 |r| Show InChI InChI=1S/C28H52N2O4/c1-19(2)15-23(29-25(31)17-21-11-7-5-8-12-21)27(33)28(34)24(16-20(3)4)30-26(32)18-22-13-9-6-10-14-22/h19-24,27-28,33-34H,5-18H2,1-4H3,(H,29,31)(H,30,32)/t23-,24-,27+,28+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-2 in fluorescence microplate assay				Bioorg Med Chem Lett 19: 3945-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.041 BindingDB Entry DOI: 10.7270/Q2TD9XD5
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50297442 (CHEMBL555902 | N-((2S,3R,4R,5S)-5-(2-chloro-4-fluo...) Show SMILES O[C@@H]([C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1Cl)[C@H](Cc1ccccc1)NC(=O)c1ccc2OCCOc2c1 |r| Show InChI InChI=1S/C34H32ClFN2O6/c35-26-20-24(36)12-13-25(26)34(42)38-28(18-22-9-5-2-6-10-22)32(40)31(39)27(17-21-7-3-1-4-8-21)37-33(41)23-11-14-29-30(19-23)44-16-15-43-29/h1-14,19-20,27-28,31-32,39-40H,15-18H2,(H,37,41)(H,38,42)/t27-,28-,31+,32+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-1 in fluorescence microplate assay				Bioorg Med Chem Lett 19: 3945-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.041 BindingDB Entry DOI: 10.7270/Q2TD9XD5
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM50297437 (CHEMBL541232 | N,N'-((2S,3R,4R,5S)-3,4-dihydroxy-1...) Show SMILES O[C@@H]([C@H](O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1Cl)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1Cl |r| Show InChI InChI=1S/C32H28Cl2F2N2O4/c33-25-17-21(35)11-13-23(25)31(41)37-27(15-19-7-3-1-4-8-19)29(39)30(40)28(16-20-9-5-2-6-10-20)38-32(42)24-14-12-22(36)18-26(24)34/h1-14,17-18,27-30,39-40H,15-16H2,(H,37,41)(H,38,42)/t27-,28-,29+,30+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	n/a	n/a	>2.50E+4	n/a	n/a	n/a	n/a	n/a	n/a
National University of Singapore Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin-2 in fluorescence microplate assay				Bioorg Med Chem Lett 19: 3945-8 (2009) Article DOI: 10.1016/j.bmcl.2009.03.041 BindingDB Entry DOI: 10.7270/Q2TD9XD5
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] A (Homo sapiens (Human))	BDBM206297 (3-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1...) Show SMILES Cc1ccc(NC(=O)CCc2cn(Cc3ccc4oc(cc(=O)c4c3)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C28H24N4O3/c1-19-7-10-22(11-8-19)29-28(34)14-12-23-18-32(31-30-23)17-20-9-13-26-24(15-20)25(33)16-27(35-26)21-5-3-2-4-6-21/h2-11,13,15-16,18H,12,14,17H2,1H3,(H,29,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.53E+4	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University of Technology					Assay Description The inhibitory activities of flavones were determined in vitroby using fluorescent probe method following the general proceduredescribed in the liter...				Chem Biol Drug Des 89: 141-151 (2017) Article DOI: 10.1111/cbdd.12841 BindingDB Entry DOI: 10.7270/Q2J9656Q
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM206297 (3-(1-((4-oxo-2-phenyl-4H-chromen-6-yl)methyl)-1H-1...) Show SMILES Cc1ccc(NC(=O)CCc2cn(Cc3ccc4oc(cc(=O)c4c3)-c3ccccc3)nn2)cc1 Show InChI InChI=1S/C28H24N4O3/c1-19-7-10-22(11-8-19)29-28(34)14-12-23-18-32(31-30-23)17-20-9-13-26-24(15-20)25(33)16-27(35-26)21-5-3-2-4-6-21/h2-11,13,15-16,18H,12,14,17H2,1H3,(H,29,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	2.85E+4	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University of Technology					Assay Description The inhibitory activities of flavones were determined in vitroby using fluorescent probe method following the general proceduredescribed in the liter...				Chem Biol Drug Des 89: 141-151 (2017) Article DOI: 10.1111/cbdd.12841 BindingDB Entry DOI: 10.7270/Q2J9656Q
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM206302 (6-((5-(((4-chlorophenyl)amino)methyl)-1H-1,2,3-tri...) Show SMILES Clc1ccc(NCc2cnnn2Cc2ccc3oc(cc(=O)c3c2)-c2ccccc2)cc1 Show InChI InChI=1S/C25H19ClN4O2/c26-19-7-9-20(10-8-19)27-14-21-15-28-29-30(21)16-17-6-11-24-22(12-17)23(31)13-25(32-24)18-4-2-1-3-5-18/h1-13,15,27H,14,16H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.29E+4	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University of Technology					Assay Description The inhibitory activities of flavones were determined in vitroby using fluorescent probe method following the general proceduredescribed in the liter...				Chem Biol Drug Des 89: 141-151 (2017) Article DOI: 10.1111/cbdd.12841 BindingDB Entry DOI: 10.7270/Q2J9656Q
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM206318 (6-((5-(((4-fluorophenyl)amino)methyl)-1H-1,2,3-tri...) Show SMILES Fc1ccc(NCc2cnnn2Cc2ccc3oc(cc(=O)c3c2)-c2ccccc2)cc1 Show InChI InChI=1S/C25H19FN4O2/c26-19-7-9-20(10-8-19)27-14-21-15-28-29-30(21)16-17-6-11-24-22(12-17)23(31)13-25(32-24)18-4-2-1-3-5-18/h1-13,15,27H,14,16H2	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	3.84E+4	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University of Technology					Assay Description The inhibitory activities of flavones were determined in vitroby using fluorescent probe method following the general proceduredescribed in the liter...				Chem Biol Drug Des 89: 141-151 (2017) Article DOI: 10.1111/cbdd.12841 BindingDB Entry DOI: 10.7270/Q2J9656Q
					More data for this Ligand-Target Pair
Amine oxidase [flavin-containing] B (Homo sapiens (Human))	BDBM206304 (4-chloro-N-((1-((2-(4-chlorophenyl)-4-oxo-4H-chrom...) Show SMILES Clc1ccc(cc1)C(=O)NCc1cn(Cc2ccc3oc(cc(=O)c3c2)-c2ccc(Cl)cc2)nn1 Show InChI InChI=1S/C26H18Cl2N4O3/c27-19-6-2-17(3-7-19)25-12-23(33)22-11-16(1-10-24(22)35-25)14-32-15-21(30-31-32)13-29-26(34)18-4-8-20(28)9-5-18/h1-12,15H,13-14H2,(H,29,34)	PDB UniProtKB/SwissProt antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	n/a	n/a	4.70E+4	n/a	n/a	n/a	n/a	n/a	n/a
Zhejiang University of Technology					Assay Description The inhibitory activities of flavones were determined in vitroby using fluorescent probe method following the general proceduredescribed in the liter...				Chem Biol Drug Des 89: 141-151 (2017) Article DOI: 10.1111/cbdd.12841 BindingDB Entry DOI: 10.7270/Q2J9656Q
					More data for this Ligand-Target Pair

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