Compile Data Set for Download or QSAR

Found 334 hits with Last Name = 'aqvist' and Initial = 'j'   

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
Plasmepsin I (Plasmodium falciparum)	BDBM8007 ((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(2H-1,3-benzodioxol...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C44H44N2O12/c47-31-21-27-9-1-3-11-29(27)37(31)45-43(51)41(53-17-5-7-25-13-15-33-35(19-25)57-23-55-33)39(49)40(50)42(44(52)46-38-30-12-4-2-10-28(30)22-32(38)48)54-18-6-8-26-14-16-34-36(20-26)58-24-56-34/h1-16,19-20,31-32,37-42,47-50H,17-18,21-24H2,(H,45,51)(H,46,52)/b7-5+,8-6+/t31-,32-,37+,38+,39-,40-,41-,42-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM50209559 ((4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]am...) Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	0.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of Plasmodium falciparum plasmepsin 2 expressed in Escherichia coli BL21 (DE3) by fluorometric assay				Bioorg Med Chem 17: 5933-49 (2009) Article DOI: 10.1016/j.bmc.2009.06.065 BindingDB Entry DOI: 10.7270/Q2S46S0X
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM8005 ((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(4-acetylphenyl)pro...) Show SMILES CC(=O)c1ccc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2ccc(cc2)C(C)=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r| Show InChI InChI=1S/C46H48N2O10/c1-27(49)31-19-15-29(16-20-31)9-7-23-57-43(45(55)47-39-35-13-5-3-11-33(35)25-37(39)51)41(53)42(54)44(58-24-8-10-30-17-21-32(22-18-30)28(2)50)46(56)48-40-36-14-6-4-12-34(36)26-38(40)52/h3-22,37-44,51-54H,23-26H2,1-2H3,(H,47,55)(H,48,56)/b9-7+,10-8+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	0.800	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1166 ((4R,5S,6S,7R)-1,3-Bis{[4-(hydroxymethyl)phenyl]met...) Show SMILES OCc1ccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 |r| Show InChI InChI=1S/C35H38N2O7/c38-21-27-15-11-25(12-16-27)19-36-31(23-43-29-7-3-1-4-8-29)33(40)34(41)32(24-44-30-9-5-2-6-10-30)37(35(36)42)20-26-13-17-28(22-39)18-14-26/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	<1	<-53.4	10	n/a	n/a	n/a	n/a	5.5	37
Uppsala University					Assay Description The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...				J Med Chem 40: 885-97 (1997) Article DOI: 10.1021/jm960728j BindingDB Entry DOI: 10.7270/Q24B2ZGX
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM150 ((4R,5S,6S,7R)-4,7-dibenzyl-5,6-dihydroxy-1,3-bis({...) Show SMILES OCc1ccc(CN2[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@@H](Cc3ccccc3)N(Cc3ccc(CO)cc3)C2=O)cc1 Show InChI InChI=1S/C35H38N2O5/c38-23-29-15-11-27(12-16-29)21-36-31(19-25-7-3-1-4-8-25)33(40)34(41)32(20-26-9-5-2-6-10-26)37(35(36)42)22-28-13-17-30(24-39)18-14-28/h1-18,31-34,38-41H,19-24H2/t31-,32-,33+,34+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	PDB Article PubMed	<1	<-53.4	15	n/a	n/a	n/a	n/a	5.5	37
Uppsala University					Assay Description The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...				J Med Chem 40: 885-97 (1997) Article DOI: 10.1021/jm960728j BindingDB Entry DOI: 10.7270/Q24B2ZGX
					More data for this Ligand-Target Pair				3D Structure (crystal)
Plasmepsin I (Plasmodium falciparum)	BDBM8008 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccsc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccsc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C38H40N2O8S2/c41-29-19-25-9-1-3-11-27(25)31(29)39-37(45)35(47-15-5-7-23-13-17-49-21-23)33(43)34(44)36(48-16-6-8-24-14-18-50-22-24)38(46)40-32-28-12-4-2-10-26(28)20-30(32)42/h1-14,17-18,21-22,29-36,41-44H,15-16,19-20H2,(H,39,45)(H,40,46)/b7-5+,8-6+/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM8002 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C42H44N2O8/c45-33-25-29-19-7-9-21-31(29)35(33)43-41(49)39(51-23-11-17-27-13-3-1-4-14-27)37(47)38(48)40(52-24-12-18-28-15-5-2-6-16-28)42(50)44-36-32-22-10-8-20-30(32)26-34(36)46/h1-22,33-40,45-48H,23-26H2,(H,43,49)(H,44,50)/b17-11+,18-12+/t33-,34-,35+,36+,37-,38-,39-,40-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	1.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM50209559 ((4R)-3-[(2S,3S)-3-{[(2,6-dimethylphenoxy)acetyl]am...) Show SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	2	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition of human liver cathepsin D				Bioorg Med Chem 17: 5933-49 (2009) Article DOI: 10.1016/j.bmc.2009.06.065 BindingDB Entry DOI: 10.7270/Q2S46S0X
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM8003 ((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(4-fluorophenyl)pro...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccc(F)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccc(F)cc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C42H42F2N2O8/c43-29-17-13-25(14-18-29)7-5-21-53-39(41(51)45-35-31-11-3-1-9-27(31)23-33(35)47)37(49)38(50)40(54-22-6-8-26-15-19-30(44)20-16-26)42(52)46-36-32-12-4-2-10-28(32)24-34(36)48/h1-20,33-40,47-50H,21-24H2,(H,45,51)(H,46,52)/b7-5+,8-6+/t33-,34-,35+,36+,37-,38-,39-,40-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.5	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM8015 ((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...) Show SMILES CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O |r| Show InChI InChI=1S/C41H47N5O4/c1-27(2)39(46-38(48)22-21-32-25-43-34-16-10-9-15-33(32)34)41(50)45-35(23-28-11-5-3-6-12-28)37(47)26-44-36(40(42)49)24-29-17-19-31(20-18-29)30-13-7-4-8-14-30/h3-20,25,27,35-37,39,43-44,47H,21-24,26H2,1-2H3,(H2,42,49)(H,45,50)(H,46,48)/t35-,36-,37-,39-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	2.60	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM8011 ((2R,3R,4R,5R)-N1,N6-Bis[(1S,2R)-2-hydroxy-1-indany...) Show SMILES COC(=O)\C=C\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\C=C\C(=O)OC)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C38H44N2O12/c1-49-29(43)17-5-3-11-19-51-35(37(47)39-31-25-15-9-7-13-23(25)21-27(31)41)33(45)34(46)36(52-20-12-4-6-18-30(44)50-2)38(48)40-32-26-16-10-8-14-24(26)22-28(32)42/h3-18,27-28,31-36,41-42,45-46H,19-22H2,1-2H3,(H,39,47)(H,40,48)/b11-3+,12-4+,17-5+,18-6+/t27-,28-,31+,32+,33-,34-,35-,36-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	3.70	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM8019 (2-(3-chlorophenoxy)-N-[(2S,3S)-3-hydroxy-4-{N-[2-(...) Show SMILES COc1ccc(CCN(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)COc2cccc(Cl)c2)C(=O)C2CCNCC2)cc1 |r| Show InChI InChI=1S/C33H40ClN3O5/c1-41-28-12-10-24(11-13-28)16-19-37(33(40)26-14-17-35-18-15-26)22-31(38)30(20-25-6-3-2-4-7-25)36-32(39)23-42-29-9-5-8-27(34)21-29/h2-13,21,26,30-31,35,38H,14-20,22-23H2,1H3,(H,36,39)/t30-,31-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	4.30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM8010 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C46H48N2O8/c49-37-29-33-23-11-13-25-35(33)39(37)47-45(53)43(55-27-15-3-9-21-31-17-5-1-6-18-31)41(51)42(52)44(56-28-16-4-10-22-32-19-7-2-8-20-32)46(54)48-40-36-26-14-12-24-34(36)30-38(40)50/h1-26,37-44,49-52H,27-30H2,(H,47,53)(H,48,54)/b15-3+,16-4+,21-9+,22-10+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM8010 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C46H48N2O8/c49-37-29-33-23-11-13-25-35(33)39(37)47-45(53)43(55-27-15-3-9-21-31-17-5-1-6-18-31)41(51)42(52)44(56-28-16-4-10-22-32-19-7-2-8-20-32)46(54)48-40-36-26-14-12-24-34(36)30-38(40)50/h1-26,37-44,49-52H,27-30H2,(H,47,53)(H,48,54)/b15-3+,16-4+,21-9+,22-10+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	4.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM8004 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...) Show SMILES Cc1ccc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2ccc(C)cc2)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r| Show InChI InChI=1S/C44H48N2O8/c1-27-15-19-29(20-16-27)9-7-23-53-41(43(51)45-37-33-13-5-3-11-31(33)25-35(37)47)39(49)40(50)42(54-24-8-10-30-21-17-28(2)18-22-30)44(52)46-38-34-14-6-4-12-32(34)26-36(38)48/h3-22,35-42,47-50H,23-26H2,1-2H3,(H,45,51)(H,46,52)/b9-7+,10-8+/t35-,36-,37+,38+,39-,40-,41-,42-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	5.80	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM8005 ((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(4-acetylphenyl)pro...) Show SMILES CC(=O)c1ccc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2ccc(cc2)C(C)=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r| Show InChI InChI=1S/C46H48N2O10/c1-27(49)31-19-15-29(16-20-31)9-7-23-57-43(45(55)47-39-35-13-5-3-11-33(35)25-37(39)51)41(53)42(54)44(58-24-8-10-30-17-21-32(22-18-30)28(2)50)46(56)48-40-36-14-6-4-12-34(36)26-38(40)52/h3-22,37-44,51-54H,23-26H2,1-2H3,(H,47,55)(H,48,56)/b9-7+,10-8+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	6	-46.5	n/a	n/a	n/a	n/a	n/a	4.5	22
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50173737 ((2R,3R,4R,5R)-2,5-Bis-((E)-3-benzo[1,3]dioxol-5-yl...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)NNC(=O)CCc1ccccc1 Show InChI InChI=1S/C44H45N3O12/c48-32-24-30-12-4-5-13-31(30)38(32)45-43(52)41(54-20-6-10-28-14-17-33-35(22-28)58-25-56-33)39(50)40(51)42(44(53)47-46-37(49)19-16-27-8-2-1-3-9-27)55-21-7-11-29-15-18-34-36(23-29)59-26-57-34/h1-15,17-18,22-23,32,38-42,48,50-51H,16,19-21,24-26H2,(H,45,52)(H,46,49)(H,47,53)/b10-6+,11-7+/t32-,38+,39-,40-,41-,42-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition constant against plasmepsin 1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate				J Med Chem 48: 6090-106 (2005) Article DOI: 10.1021/jm050463l BindingDB Entry DOI: 10.7270/Q2Z037QR
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM50173743 ((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)NNC(=O)CCc1c[nH]c2ccccc12 Show InChI InChI=1S/C32H36Br2N4O8/c33-13-5-15-45-29(31(43)36-26-22-9-2-1-7-19(22)17-24(26)39)27(41)28(42)30(46-16-6-14-34)32(44)38-37-25(40)12-11-20-18-35-23-10-4-3-8-21(20)23/h1-10,13-14,18,24,26-30,35,39,41-42H,11-12,15-17H2,(H,36,43)(H,37,40)(H,38,44)/b13-5+,14-6+/t24-,26+,27-,28-,29-,30-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	6	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition constant against plasmepsin 2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate				J Med Chem 48: 6090-106 (2005) Article DOI: 10.1021/jm050463l BindingDB Entry DOI: 10.7270/Q2Z037QR
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM50173736 ((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)NNC(=O)CCc1ccccc1 Show InChI InChI=1S/C30H35Br2N3O8/c31-14-6-16-42-27(29(40)33-24-21-11-5-4-10-20(21)18-22(24)36)25(38)26(39)28(43-17-7-15-32)30(41)35-34-23(37)13-12-19-8-2-1-3-9-19/h1-11,14-15,22,24-28,36,38-39H,12-13,16-18H2,(H,33,40)(H,34,37)(H,35,41)/b14-6+,15-7+/t22-,24+,25-,26-,27-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	7	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition constant against plasmepsin 2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate				J Med Chem 48: 6090-106 (2005) Article DOI: 10.1021/jm050463l BindingDB Entry DOI: 10.7270/Q2Z037QR
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM8012 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\C#Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\C#Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C46H44N2O8/c49-37-29-33-23-11-13-25-35(33)39(37)47-45(53)43(55-27-15-3-9-21-31-17-5-1-6-18-31)41(51)42(52)44(56-28-16-4-10-22-32-19-7-2-8-20-32)46(54)48-40-36-26-14-12-24-34(36)30-38(40)50/h1-8,11-20,23-26,37-44,49-52H,27-30H2,(H,47,53)(H,48,54)/b15-3+,16-4+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	7.20	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM8006 ((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(2,4-dimethoxypyrim...) Show SMILES COc1ncc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2cnc(OC)nc2OC)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(OC)n1 |r| Show InChI InChI=1S/C42H48N6O12/c1-55-39-25(21-43-41(47-39)57-3)13-9-17-59-35(37(53)45-31-27-15-7-5-11-23(27)19-29(31)49)33(51)34(52)36(38(54)46-32-28-16-8-6-12-24(28)20-30(32)50)60-18-10-14-26-22-44-42(58-4)48-40(26)56-2/h5-16,21-22,29-36,49-52H,17-20H2,1-4H3,(H,45,53)(H,46,54)/b13-9+,14-10+/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	8.40	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM8011 ((2R,3R,4R,5R)-N1,N6-Bis[(1S,2R)-2-hydroxy-1-indany...) Show SMILES COC(=O)\C=C\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\C=C\C(=O)OC)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C38H44N2O12/c1-49-29(43)17-5-3-11-19-51-35(37(47)39-31-25-15-9-7-13-23(25)21-27(31)41)33(45)34(46)36(52-20-12-4-6-18-30(44)50-2)38(48)40-32-26-16-10-8-14-24(26)22-28(32)42/h3-18,27-28,31-36,41-42,45-46H,19-22H2,1-2H3,(H,39,47)(H,40,48)/b11-3+,12-4+,17-5+,18-6+/t27-,28-,31+,32+,33-,34-,35-,36-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	8.90	-45.5	n/a	n/a	n/a	n/a	n/a	4.5	22
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50173736 ((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)NNC(=O)CCc1ccccc1 Show InChI InChI=1S/C30H35Br2N3O8/c31-14-6-16-42-27(29(40)33-24-21-11-5-4-10-20(21)18-22(24)36)25(38)26(39)28(43-17-7-15-32)30(41)35-34-23(37)13-12-19-8-2-1-3-9-19/h1-11,14-15,22,24-28,36,38-39H,12-13,16-18H2,(H,33,40)(H,34,37)(H,35,41)/b14-6+,15-7+/t22-,24+,25-,26-,27-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	9	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition constant against plasmepsin 1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate				J Med Chem 48: 6090-106 (2005) Article DOI: 10.1021/jm050463l BindingDB Entry DOI: 10.7270/Q2Z037QR
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM50173749 ((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)NNC(=O)CCCc1ccccc1 Show InChI InChI=1S/C31H37Br2N3O8/c32-15-7-17-43-28(30(41)34-25-22-13-5-4-12-21(22)19-23(25)37)26(39)27(40)29(44-18-8-16-33)31(42)36-35-24(38)14-6-11-20-9-2-1-3-10-20/h1-5,7-10,12-13,15-16,23,25-29,37,39-40H,6,11,14,17-19H2,(H,34,41)(H,35,38)(H,36,42)/b15-7+,16-8+/t23-,25+,26-,27-,28-,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	10	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition constant against plasmepsin 2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate				J Med Chem 48: 6090-106 (2005) Article DOI: 10.1021/jm050463l BindingDB Entry DOI: 10.7270/Q2Z037QR
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM8015 ((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...) Show SMILES CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O |r| Show InChI InChI=1S/C41H47N5O4/c1-27(2)39(46-38(48)22-21-32-25-43-34-16-10-9-15-33(32)34)41(50)45-35(23-28-11-5-3-6-12-28)37(47)26-44-36(40(42)49)24-29-17-19-31(20-18-29)30-13-7-4-8-14-30/h3-20,25,27,35-37,39,43-44,47H,21-24,26H2,1-2H3,(H2,42,49)(H,45,50)(H,46,48)/t35-,36-,37-,39-/m0/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM50173737 ((2R,3R,4R,5R)-2,5-Bis-((E)-3-benzo[1,3]dioxol-5-yl...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)NNC(=O)CCc1ccccc1 Show InChI InChI=1S/C44H45N3O12/c48-32-24-30-12-4-5-13-31(30)38(32)45-43(52)41(54-20-6-10-28-14-17-33-35(22-28)58-25-56-33)39(50)40(51)42(44(53)47-46-37(49)19-16-27-8-2-1-3-9-27)55-21-7-11-29-15-18-34-36(23-29)59-26-57-34/h1-15,17-18,22-23,32,38-42,48,50-51H,16,19-21,24-26H2,(H,45,52)(H,46,49)(H,47,53)/b10-6+,11-7+/t32-,38+,39-,40-,41-,42-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition constant against plasmepsin 2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate				J Med Chem 48: 6090-106 (2005) Article DOI: 10.1021/jm050463l BindingDB Entry DOI: 10.7270/Q2Z037QR
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50173749 ((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)NNC(=O)CCCc1ccccc1 Show InChI InChI=1S/C31H37Br2N3O8/c32-15-7-17-43-28(30(41)34-25-22-13-5-4-12-21(22)19-23(25)37)26(39)27(40)29(44-18-8-16-33)31(42)36-35-24(38)14-6-11-20-9-2-1-3-10-20/h1-5,7-10,12-13,15-16,23,25-29,37,39-40H,6,11,14,17-19H2,(H,34,41)(H,35,38)(H,36,42)/b15-7+,16-8+/t23-,25+,26-,27-,28-,29-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	11	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition constant against plasmepsin 1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate				J Med Chem 48: 6090-106 (2005) Article DOI: 10.1021/jm050463l BindingDB Entry DOI: 10.7270/Q2Z037QR
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1157 ((4R,5S,6S,7R)-1,3-Dibenzyl-4,7-bis(phenoxymethyl)-...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)C(=O)N(Cc2ccccc2)[C@@H]1COc1ccccc1 |r| Show InChI InChI=1S/C33H34N2O5/c36-31-29(23-39-27-17-9-3-10-18-27)34(21-25-13-5-1-6-14-25)33(38)35(22-26-15-7-2-8-16-26)30(32(31)37)24-40-28-19-11-4-12-20-28/h1-20,29-32,36-37H,21-24H2/t29-,30-,31+,32+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	12.2	-47.0	80	n/a	n/a	n/a	n/a	5.5	37
Uppsala University					Assay Description The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...				J Med Chem 40: 885-97 (1997) Article DOI: 10.1021/jm960728j BindingDB Entry DOI: 10.7270/Q24B2ZGX
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM8006 ((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(2,4-dimethoxypyrim...) Show SMILES COc1ncc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2cnc(OC)nc2OC)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(OC)n1 |r| Show InChI InChI=1S/C42H48N6O12/c1-55-39-25(21-43-41(47-39)57-3)13-9-17-59-35(37(53)45-31-27-15-7-5-11-23(27)19-29(31)49)33(51)34(52)36(38(54)46-32-28-16-8-6-12-24(28)20-30(32)50)60-18-10-14-26-22-44-42(58-4)48-40(26)56-2/h5-16,21-22,29-36,49-52H,17-20H2,1-4H3,(H,45,53)(H,46,54)/b13-9+,14-10+/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	13	-44.6	n/a	n/a	n/a	n/a	n/a	4.5	22
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM50173741 ((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)NNC(=O)Cc1ccccc1 Show InChI InChI=1S/C29H33Br2N3O8/c30-12-6-14-41-26(28(39)32-23-20-11-5-4-10-19(20)17-21(23)35)24(37)25(38)27(42-15-7-13-31)29(40)34-33-22(36)16-18-8-2-1-3-9-18/h1-13,21,23-27,35,37-38H,14-17H2,(H,32,39)(H,33,36)(H,34,40)/b12-6+,13-7+/t21-,23+,24-,25-,26-,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	14	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition constant against plasmepsin 2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate				J Med Chem 48: 6090-106 (2005) Article DOI: 10.1021/jm050463l BindingDB Entry DOI: 10.7270/Q2Z037QR
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM8007 ((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(2H-1,3-benzodioxol...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccc2OCOc2c1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C44H44N2O12/c47-31-21-27-9-1-3-11-29(27)37(31)45-43(51)41(53-17-5-7-25-13-15-33-35(19-25)57-23-55-33)39(49)40(50)42(44(52)46-38-30-12-4-2-10-28(30)22-32(38)48)54-18-6-8-26-14-16-34-36(20-26)58-24-56-34/h1-16,19-20,31-32,37-42,47-50H,17-18,21-24H2,(H,45,51)(H,46,52)/b7-5+,8-6+/t31-,32-,37+,38+,39-,40-,41-,42-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	14	-44.4	n/a	n/a	n/a	n/a	n/a	4.5	22
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1164 ((3R,4S,5S,6R)-2,7-Dibenzyl-3,6-bis(2-phenylethyl)-...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](CCc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1CCc1ccccc1 |r| Show InChI InChI=1S/C34H38N2O4S/c37-33-31(23-21-27-13-5-1-6-14-27)35(25-29-17-9-3-10-18-29)41(39,40)36(26-30-19-11-4-12-20-30)32(34(33)38)24-22-28-15-7-2-8-16-28/h1-20,31-34,37-38H,21-26H2/t31-,32-,33+,34+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	14.7	-46.5	200	n/a	n/a	n/a	n/a	5.5	37
Uppsala University					Assay Description The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...				J Med Chem 40: 885-97 (1997) Article DOI: 10.1021/jm960728j BindingDB Entry DOI: 10.7270/Q24B2ZGX
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM8008 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccsc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccsc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C38H40N2O8S2/c41-29-19-25-9-1-3-11-27(25)31(29)39-37(45)35(47-15-5-7-23-13-17-49-21-23)33(43)34(44)36(48-16-6-8-24-14-18-50-22-24)38(46)40-32-28-12-4-2-10-26(28)20-30(32)42/h1-14,17-18,21-22,29-36,41-44H,15-16,19-20H2,(H,39,45)(H,40,46)/b7-5+,8-6+/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	15	-44.2	n/a	n/a	n/a	n/a	n/a	4.5	22
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM8010 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C46H48N2O8/c49-37-29-33-23-11-13-25-35(33)39(37)47-45(53)43(55-27-15-3-9-21-31-17-5-1-6-18-31)41(51)42(52)44(56-28-16-4-10-22-32-19-7-2-8-20-32)46(54)48-40-36-26-14-12-24-34(36)30-38(40)50/h1-26,37-44,49-52H,27-30H2,(H,47,53)(H,48,54)/b15-3+,16-4+,21-9+,22-10+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	15	-44.2	n/a	n/a	n/a	n/a	n/a	4.5	22
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50173743 ((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)NNC(=O)CCc1c[nH]c2ccccc12 Show InChI InChI=1S/C32H36Br2N4O8/c33-13-5-15-45-29(31(43)36-26-22-9-2-1-7-19(22)17-24(26)39)27(41)28(42)30(46-16-6-14-34)32(44)38-37-25(40)12-11-20-18-35-23-10-4-3-8-21(20)23/h1-10,13-14,18,24,26-30,35,39,41-42H,11-12,15-17H2,(H,36,43)(H,37,40)(H,38,44)/b13-5+,14-6+/t24-,26+,27-,28-,29-,30-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	19	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition constant against plasmepsin 1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate				J Med Chem 48: 6090-106 (2005) Article DOI: 10.1021/jm050463l BindingDB Entry DOI: 10.7270/Q2Z037QR
					More data for this Ligand-Target Pair
Dimer of Gag-Pol polyprotein [489-587] (Human immunodeficiency virus type 1)	BDBM1163 ((3R,4S,5S,6R)-2,7-Dibenzyl-3,6-bis(phenoxymethyl)-...) Show SMILES O[C@@H]1[C@@H](O)[C@@H](COc2ccccc2)N(Cc2ccccc2)S(=O)(=O)N(Cc2ccccc2)[C@@H]1COc1ccccc1 |r| Show InChI InChI=1S/C32H34N2O6S/c35-31-29(23-39-27-17-9-3-10-18-27)33(21-25-13-5-1-6-14-25)41(37,38)34(22-26-15-7-2-8-16-26)30(32(31)36)24-40-28-19-11-4-12-20-28/h1-20,29-32,35-36H,21-24H2/t29-,30-,31+,32+/m1/s1	PDB UniProtKB/SwissProt GoogleScholar AffyNet	CHEMBL MMDB PC cid PC sid PDB UniChem Similars	Article PubMed	19.1	-45.8	200	n/a	n/a	n/a	n/a	5.5	37
Uppsala University					Assay Description The IC50 value is the inhibitor concentration that results in 50% of HIV-1 protease activity measured by a spectrophotometric assay using a chromopho...				J Med Chem 40: 885-97 (1997) Article DOI: 10.1021/jm960728j BindingDB Entry DOI: 10.7270/Q24B2ZGX
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM8009 ((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(3,5-dimethyl-1,2-o...) Show SMILES Cc1noc(C)c1\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c1c(C)noc1C)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C40H46N4O10/c1-21-27(23(3)53-43-21)15-9-17-51-37(39(49)41-33-29-13-7-5-11-25(29)19-31(33)45)35(47)36(48)38(52-18-10-16-28-22(2)44-54-24(28)4)40(50)42-34-30-14-8-6-12-26(30)20-32(34)46/h5-16,31-38,45-48H,17-20H2,1-4H3,(H,41,49)(H,42,50)/b15-9+,16-10+/t31-,32-,33+,34+,35-,36-,37-,38-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem	Article PubMed	23	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM358 ((2R,3R,4R,5R)-2,5-bis(benzyloxy)-3,4-dihydroxy-N,N...) Show SMILES O[C@H]([C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C38H40N2O8/c41-29-19-25-15-7-9-17-27(25)31(29)39-37(45)35(47-21-23-11-3-1-4-12-23)33(43)34(44)36(48-22-24-13-5-2-6-14-24)38(46)40-32-28-18-10-8-16-26(28)20-30(32)42/h1-18,29-36,41-44H,19-22H2,(H,39,45)(H,40,46)/t29-,30-,31+,32+,33-,34-,35-,36-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	MMDB PC cid PC sid PDB UniChem Patents Similars	Article PubMed	25	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM8001 ((2R,3R,4R,5R)-2,5-bis({[(2E)-3-bromoprop-2-en-1-yl...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C30H34Br2N2O8/c31-11-5-13-41-27(29(39)33-23-19-9-3-1-7-17(19)15-21(23)35)25(37)26(38)28(42-14-6-12-32)30(40)34-24-20-10-4-2-8-18(20)16-22(24)36/h1-12,21-28,35-38H,13-16H2,(H,33,39)(H,34,40)/b11-5+,12-6+/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition constant against plasmepsin 1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate				J Med Chem 48: 6090-106 (2005) Article DOI: 10.1021/jm050463l BindingDB Entry DOI: 10.7270/Q2Z037QR
					More data for this Ligand-Target Pair				3D Structure (docked)
Plasmepsin I (Plasmodium falciparum)	BDBM8001 ((2R,3R,4R,5R)-2,5-bis({[(2E)-3-bromoprop-2-en-1-yl...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C30H34Br2N2O8/c31-11-5-13-41-27(29(39)33-23-19-9-3-1-7-17(19)15-21(23)35)25(37)26(38)28(42-14-6-12-32)30(40)34-24-20-10-4-2-8-18(20)16-22(24)36/h1-12,21-28,35-38H,13-16H2,(H,33,39)(H,34,40)/b11-5+,12-6+/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	27	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair				3D Structure (docked)
Plasmepsin II (Plasmodium falciparum)	BDBM8002 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\c1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C42H44N2O8/c45-33-25-29-19-7-9-21-31(29)35(33)43-41(49)39(51-23-11-17-27-13-3-1-4-14-27)37(47)38(48)40(52-24-12-18-28-15-5-2-6-16-28)42(50)44-36-32-22-10-8-20-30(32)26-34(36)46/h1-22,33-40,45-48H,23-26H2,(H,43,49)(H,44,50)/b17-11+,18-12+/t33-,34-,35+,36+,37-,38-,39-,40-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	29	-42.6	n/a	n/a	n/a	n/a	n/a	4.5	22
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Cathepsin D (Homo sapiens (Human))	BDBM8015 ((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...) Show SMILES CC(C)[C@H](NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1ccccc1)C(N)=O |r| Show InChI InChI=1S/C41H47N5O4/c1-27(2)39(46-38(48)22-21-32-25-43-34-16-10-9-15-33(32)34)41(50)45-35(23-28-11-5-3-6-12-28)37(47)26-44-36(40(42)49)24-29-17-19-31(20-18-29)30-13-7-4-8-14-30/h3-20,25,27,35-37,39,43-44,47H,21-24,26H2,1-2H3,(H2,42,49)(H,45,50)(H,46,48)/t35-,36-,37-,39-/m0/s1	PDB MMDB NCI pathway Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	30	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50173741 ((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)NNC(=O)Cc1ccccc1 Show InChI InChI=1S/C29H33Br2N3O8/c30-12-6-14-41-26(28(39)32-23-20-11-5-4-10-19(20)17-21(23)35)24(37)25(38)27(42-15-7-13-31)29(40)34-33-22(36)16-18-8-2-1-3-9-18/h1-13,21,23-27,35,37-38H,14-17H2,(H,32,39)(H,33,36)(H,34,40)/b12-6+,13-7+/t21-,23+,24-,25-,26-,27-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	31	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition constant against plasmepsin 1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate				J Med Chem 48: 6090-106 (2005) Article DOI: 10.1021/jm050463l BindingDB Entry DOI: 10.7270/Q2Z037QR
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM8014 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\C#C)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\C#C)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C34H36N2O8/c1-3-5-11-17-43-31(33(41)35-27-23-15-9-7-13-21(23)19-25(27)37)29(39)30(40)32(44-18-12-6-4-2)34(42)36-28-24-16-10-8-14-22(24)20-26(28)38/h1-2,5-16,25-32,37-40H,17-20H2,(H,35,41)(H,36,42)/b11-5+,12-6+/t25-,26-,27+,28+,29-,30-,31-,32-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	32	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50173747 ((1R,2R,3R,4R)-1,4-Bis-((E)-3-bromo-allyloxy)-1,4-b...) Show SMILES CC(C)(C)c1ccc(cc1)-c1nnc(o1)[C@H](OC\C=C\Br)[C@H](O)[C@@H](O)[C@@H](OC\C=C\Br)c1nnc(o1)-c1ccc(cc1)C(C)(C)C Show InChI InChI=1S/C34H40Br2N4O6/c1-33(2,3)23-13-9-21(10-14-23)29-37-39-31(45-29)27(43-19-7-17-35)25(41)26(42)28(44-20-8-18-36)32-40-38-30(46-32)22-11-15-24(16-12-22)34(4,5)6/h7-18,25-28,41-42H,19-20H2,1-6H3/b17-7+,18-8+/t25-,26-,27-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem	Article PubMed	35	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition constant against plasmepsin 4 of Plasmodium falciparum				J Med Chem 48: 6090-106 (2005) Article DOI: 10.1021/jm050463l BindingDB Entry DOI: 10.7270/Q2Z037QR
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM8013 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...) Show SMILES C[Si](C)(C)C#C\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\C#C[Si](C)(C)C)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C40H52N2O8Si2/c1-51(2,3)23-15-7-13-21-49-37(39(47)41-33-29-19-11-9-17-27(29)25-31(33)43)35(45)36(46)38(50-22-14-8-16-24-52(4,5)6)40(48)42-34-30-20-12-10-18-28(30)26-32(34)44/h7-14,17-20,31-38,43-46H,21-22,25-26H2,1-6H3,(H,41,47)(H,42,48)/b13-7+,14-8+/t31-,32-,33+,34+,35-,36-,37-,38-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM8014 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\C#C)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\C#C)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C34H36N2O8/c1-3-5-11-17-43-31(33(41)35-27-23-15-9-7-13-21(23)19-25(27)37)29(39)30(40)32(44-18-12-6-4-2)34(42)36-28-24-16-10-8-14-22(24)20-26(28)38/h1-2,5-16,25-32,37-40H,17-20H2,(H,35,41)(H,36,42)/b11-5+,12-6+/t25-,26-,27+,28+,29-,30-,31-,32-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	37	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin I (Plasmodium falciparum)	BDBM50173738 ((2R,3R,4R,5R)-2,5-Bis-[(E)-3-(4-acetyl-phenyl)-all...) Show SMILES CC(=O)c1ccc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2ccc(cc2)C(C)=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)NNC(=O)CCc2ccccc2)cc1 Show InChI InChI=1S/C46H49N3O10/c1-29(50)34-21-16-32(17-22-34)12-8-26-58-43(45(56)47-40-37-15-7-6-14-36(37)28-38(40)52)41(54)42(55)44(59-27-9-13-33-18-23-35(24-19-33)30(2)51)46(57)49-48-39(53)25-20-31-10-4-3-5-11-31/h3-19,21-24,38,40-44,52,54-55H,20,25-28H2,1-2H3,(H,47,56)(H,48,53)(H,49,57)/b12-8+,13-9+/t38-,40+,41-,42-,43-,44-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	38	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition constant against plasmepsin 1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate				J Med Chem 48: 6090-106 (2005) Article DOI: 10.1021/jm050463l BindingDB Entry DOI: 10.7270/Q2Z037QR
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM8012 ((2R,3R,4R,5R)-3,4-dihydroxy-N,N'-bis[(1S,2R)-2-hyd...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\C#Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\C#Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C46H44N2O8/c49-37-29-33-23-11-13-25-35(33)39(37)47-45(53)43(55-27-15-3-9-21-31-17-5-1-6-18-31)41(51)42(52)44(56-28-16-4-10-22-32-19-7-2-8-20-32)46(54)48-40-36-26-14-12-24-34(36)30-38(40)50/h1-8,11-20,23-26,37-44,49-52H,27-30H2,(H,47,53)(H,48,54)/b15-3+,16-4+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	PC cid PC sid UniChem Similars	Article PubMed	41	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University					Assay Description Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...				J Med Chem 47: 110-22 (2004) Article DOI: 10.1021/jm030933g BindingDB Entry DOI: 10.7270/Q2RV0KX6
					More data for this Ligand-Target Pair
Plasmepsin II (Plasmodium falciparum)	BDBM8001 ((2R,3R,4R,5R)-2,5-bis({[(2E)-3-bromoprop-2-en-1-yl...) Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r| Show InChI InChI=1S/C30H34Br2N2O8/c31-11-5-13-41-27(29(39)33-23-19-9-3-1-7-17(19)15-21(23)35)25(37)26(38)28(42-14-6-12-32)30(40)34-24-20-10-4-2-8-18(20)16-22(24)36/h1-12,21-28,35-38H,13-16H2,(H,33,39)(H,34,40)/b11-5+,12-6+/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1	PDB MMDB KEGG UniProtKB/SwissProt B.MOAD DrugBank GoogleScholar AffyNet	CHEMBL PC cid PC sid UniChem Similars	Article PubMed	47	n/a	n/a	n/a	n/a	n/a	n/a	n/a	n/a
Uppsala University Curated by ChEMBL					Assay Description Inhibition constant against plasmepsin 2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate				J Med Chem 48: 6090-106 (2005) Article DOI: 10.1021/jm050463l BindingDB Entry DOI: 10.7270/Q2Z037QR
					More data for this Ligand-Target Pair

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