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Compile Data Set for Download or QSAR

Found 125 hits Enz. Inhib. hit(s) with Target = 'M18 aspartyl aminopeptidase'   
Target
(Institution)
LigandTarget
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
pHTemp
°C
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55154
PNG
(2-benzyl-4,6-dinitro-1,2-benzisothiazol-3(2H)-one ...)
Show SMILES [O-][N+](=O)c1cc([N+]([O-])=O)c2c(c1)sn(Cc1ccccc1)c2=O
Show InChI InChI=1S/C14H9N3O5S/c18-14-13-11(17(21)22)6-10(16(19)20)7-12(13)23-15(14)8-9-4-2-1-3-5-9/h1-7H,8H2
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55097
PNG
((4H-[1,2,4]Triazol-3-ylsulfanyl)-acetic acid | 2-(...)
Show SMILES OC(=O)CSc1nnc[nH]1
Show InChI InChI=1S/C4H5N3O2S/c8-3(9)1-10-4-5-2-6-7-4/h2H,1H2,(H,8,9)(H,5,6,7)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55098
PNG
((1,3-dioxoisoindol-2-yl)methyl 2-(1H-1,2,4-triazol...)
Show SMILES O=C(CSc1nnc[nH]1)OCN1C(=O)c2ccccc2C1=O
Show InChI InChI=1S/C13H10N4O4S/c18-10(5-22-13-14-6-15-16-13)21-7-17-11(19)8-3-1-2-4-9(8)12(17)20/h1-4,6H,5,7H2,(H,14,15,16)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55109
PNG
(2-[(4-methylphenyl)sulfonyl-(1,2,4-triazol-4-yl)am...)
Show SMILES COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccc(C)cc1
Show InChI InChI=1S/C12H14N4O4S/c1-10-3-5-11(6-4-10)21(18,19)16(7-12(17)20-2)15-8-13-14-9-15/h3-6,8-9H,7H2,1-2H3
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55169
PNG
(1-(2-methoxy-4-nitro-phenyl)-3-(1,2,4-triazol-4-yl...)
Show SMILES COc1cc(ccc1NC(=O)Nn1cnnc1)[N+]([O-])=O
Show InChI InChI=1S/C10H10N6O4/c1-20-9-4-7(16(18)19)2-3-8(9)13-10(17)14-15-5-11-12-6-15/h2-6H,1H3,(H2,13,14,17)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55122
PNG
(2-[(2-chlorophenyl)sulfonyl-(1,2,4-triazol-4-yl)am...)
Show SMILES COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccccc1Cl
Show InChI InChI=1S/C11H11ClN4O4S/c1-20-11(17)6-16(15-7-13-14-8-15)21(18,19)10-5-3-2-4-9(10)12/h2-5,7-8H,6H2,1H3
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55115
PNG
(MLS000064663 | N-(3-phenyl-1,2,4-thiadiazol-5-yl)-...)
Show SMILES O=C(CSc1nnc[nH]1)Nc1nc(ns1)-c1ccccc1
Show InChI InChI=1S/C12H10N6OS2/c19-9(6-20-11-13-7-14-17-11)15-12-16-10(18-21-12)8-4-2-1-3-5-8/h1-5,7H,6H2,(H,13,14,17)(H,15,16,18,19)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM50100861
PNG
(3,4-Dihydroxybenzoate, VIII | 3,4-dihydroxybenzoic...)
Show SMILES OC(=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C7H6O4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H,(H,10,11)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55117
PNG
(2-[benzenesulfonyl(1,2,4-triazol-4-yl)amino]acetic...)
Show SMILES COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccccc1
Show InChI InChI=1S/C11H12N4O4S/c1-19-11(16)7-15(14-8-12-13-9-14)20(17,18)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55177
PNG
(1-(2,5-dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea ...)
Show SMILES Clc1ccc(Cl)c(NC(=O)Nn2cnnc2)c1
Show InChI InChI=1S/C9H7Cl2N5O/c10-6-1-2-7(11)8(3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55159
PNG
(MLS001170871 | SMR000588172 | cid_16242656 | ethan...)
Show SMILES OC(Cn1cnnc1)c1ccccc1
Show InChI InChI=1S/C10H11N3O/c14-10(6-13-7-11-12-8-13)9-4-2-1-3-5-9/h1-5,7-8,10,14H,6H2
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55142
PNG
(3-nitro-4-(1H-1,2,4-triazol-5-ylthio)benzoic acid ...)
Show SMILES CCOC(=O)NC(=O)COC(=O)c1ccc(Sc2nnc[nH]2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C14H13N5O7S/c1-2-25-14(22)17-11(20)6-26-12(21)8-3-4-10(9(5-8)19(23)24)27-13-15-7-16-18-13/h3-5,7H,2,6H2,1H3,(H,15,16,18)(H,17,20,22)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55172
PNG
(1-(2,3-dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea ...)
Show SMILES Clc1cccc(NC(=O)Nn2cnnc2)c1Cl
Show InChI InChI=1S/C9H7Cl2N5O/c10-6-2-1-3-7(8(6)11)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM34849
PNG
(6-fluoranyl-2-(2-methylphenyl)-1,2-benzothiazol-3-...)
Show SMILES Cc1ccccc1-n1sc2cc(F)ccc2c1=O
Show InChI InChI=1S/C14H10FNOS/c1-9-4-2-3-5-12(9)16-14(17)11-7-6-10(15)8-13(11)18-16/h2-8H,1H3
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55147
PNG
(1-(2,5-dichlorophenyl)-3-(1,2,4-triazol-4-yl)thiou...)
Show SMILES Clc1ccc(Cl)c(NC(=S)Nn2cnnc2)c1
Show InChI InChI=1S/C9H7Cl2N5S/c10-6-1-2-7(11)8(3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55112
PNG
(3-methyl-N-(1,2,4-triazol-4-yl)-1-benzofuran-2-car...)
Show SMILES Cc1c(oc2ccccc12)C(=O)Nn1cnnc1
Show InChI InChI=1S/C12H10N4O2/c1-8-9-4-2-3-5-10(9)18-11(8)12(17)15-16-6-13-14-7-16/h2-7H,1H3,(H,15,17)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM53091
PNG
((2E)-5-nitro-6-oxidanyl-2-[(2Z)-2-(3-oxidanyl-4-ox...)
Show SMILES Oc1[nH+]c(\C=C\[c-]2ccc(=O)c(O)c2)[nH]c(=O)c1[N+]([O-])=O
Show InChI InChI=1S/C12H8N3O6/c16-7-3-1-6(5-8(7)17)2-4-9-13-11(18)10(15(20)21)12(19)14-9/h1-5,17H,(H2,13,14,18,19)/q-1/p+1/b4-2+
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55139
PNG
((4Z)-4-[[3-(4-fluorophenyl)-1-phenyl-4-pyrazolyl]m...)
Show SMILES Fc1ccc(cc1)-c1nn(cc1C=c1c(=C)[nH][nH]c1=O)-c1ccccc1
Show InChI InChI=1S/C20H15FN4O/c1-13-18(20(26)23-22-13)11-15-12-25(17-5-3-2-4-6-17)24-19(15)14-7-9-16(21)10-8-14/h2-12,22H,1H2,(H,23,26)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55110
PNG
(1-(4-bromanyl-2-chloranyl-phenyl)-3-(1,2,4-triazol...)
Show SMILES Clc1cc(Br)ccc1NC(=O)Nn1cnnc1
Show InChI InChI=1S/C9H7BrClN5O/c10-6-1-2-8(7(11)3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55164
PNG
(1-(2,4-dichlorophenyl)-3-(1,2,4-triazol-4-yl)urea ...)
Show SMILES Clc1ccc(NC(=O)Nn2cnnc2)c(Cl)c1
Show InChI InChI=1S/C9H7Cl2N5O/c10-6-1-2-8(7(11)3-6)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55138
PNG
((6E)-4-bromanyl-6-[[(5-tert-butyl-2-oxidanyl-pheny...)
Show SMILES CC(C)(C)c1ccc(O)c(c1)N=Cc1cc(Br)ccc1O
Show InChI InChI=1S/C17H18BrNO2/c1-17(2,3)12-4-6-16(21)14(9-12)19-10-11-8-13(18)5-7-15(11)20/h4-10,20-21H,1-3H3
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55128
PNG
(1-(5-chloranyl-2-methoxy-phenyl)-3-(1,2,4-triazol-...)
Show SMILES COc1ccc(Cl)cc1NC(=O)Nn1cnnc1
Show InChI InChI=1S/C10H10ClN5O2/c1-18-9-3-2-7(11)4-8(9)14-10(17)15-16-5-12-13-6-16/h2-6H,1H3,(H2,14,15,17)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55145
PNG
(2-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1H-quinazo...)
Show SMILES O=c1[nH]c(CSc2nnc[nH]2)nc2ccccc12
Show InChI InChI=1S/C11H9N5OS/c17-10-7-3-1-2-4-8(7)14-9(15-10)5-18-11-12-6-13-16-11/h1-4,6H,5H2,(H,12,13,16)(H,14,15,17)
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The Scripps Research Institute Molecular Screening Center

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More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55152
PNG
(1-(3,4-Dichloro-phenyl)-3-[1,2,4]triazol-4-yl-urea...)
Show SMILES Clc1ccc(NC(=O)Nn2cnnc2)cc1Cl
Show InChI InChI=1S/C9H7Cl2N5O/c10-7-2-1-6(3-8(7)11)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
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More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55168
PNG
(1-(2-methoxy-4-nitro-phenyl)-3-(1,2,4-triazol-4-yl...)
Show SMILES COc1cc(ccc1NC(=S)Nn1cnnc1)[N+]([O-])=O
Show InChI InChI=1S/C10H10N6O3S/c1-19-9-4-7(16(17)18)2-3-8(9)13-10(20)14-15-5-11-12-6-15/h2-6H,1H3,(H2,13,14,20)
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More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55153
PNG
(4-(3,4-Dihydroxy-phenyl)-6-methyl-5-nitro-3,4-dihy...)
Show SMILES CC1=NC(=O)NC(C1[N+]([O-])=O)c1ccc(O)c(O)c1
Show InChI InChI=1S/C11H11N3O5/c1-5-10(14(18)19)9(13-11(17)12-5)6-2-3-7(15)8(16)4-6/h2-4,9-10,15-16H,1H3,(H,13,17)
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More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55141
PNG
(3,4,5-triethoxy-N-(1,2,4-triazol-4-ylcarbamothioyl...)
Show SMILES CCOc1cc(cc(OCC)c1OCC)C(=O)NC(=S)Nn1cnnc1
Show InChI InChI=1S/C16H21N5O4S/c1-4-23-12-7-11(8-13(24-5-2)14(12)25-6-3)15(22)19-16(26)20-21-9-17-18-10-21/h7-10H,4-6H2,1-3H3,(H2,19,20,22,26)
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More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55178
PNG
(1-(3-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea | MLS...)
Show SMILES [O-][N+](=O)c1cccc(NC(=O)Nn2cnnc2)c1
Show InChI InChI=1S/C9H8N6O3/c16-9(13-14-5-10-11-6-14)12-7-2-1-3-8(4-7)15(17)18/h1-6H,(H2,12,13,16)
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More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55133
PNG
(MLS000391635 | N-(2-bromanyl-4-nitro-phenyl)-2-(1H...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)CSc2nnc[nH]2)c(Br)c1
Show InChI InChI=1S/C10H8BrN5O3S/c11-7-3-6(16(18)19)1-2-8(7)14-9(17)4-20-10-12-5-13-15-10/h1-3,5H,4H2,(H,14,17)(H,12,13,15)
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More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55158
PNG
((4Z)-2-hydroxy-4-[(1,2,4-triazol-1-ylamino)methyle...)
Show SMILES Oc1ccc(C=Nn2cncn2)cc1O
Show InChI InChI=1S/C9H8N4O2/c14-8-2-1-7(3-9(8)15)4-11-13-6-10-5-12-13/h1-6,14-15H
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More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55163
PNG
(1-(4-nitrophenyl)-3-(1,2,4-triazol-4-yl)urea | MLS...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)Nn2cnnc2)cc1
Show InChI InChI=1S/C9H8N6O3/c16-9(13-14-5-10-11-6-14)12-7-1-3-8(4-2-7)15(17)18/h1-6H,(H2,12,13,16)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55181
PNG
(1-[(2-methylimidazo[1,2-a]pyridin-3-yl)carbonylami...)
Show SMILES Cc1nc2ccccn2c1C(=O)NNC(=O)Nc1ccccc1
Show InChI InChI=1S/C16H15N5O2/c1-11-14(21-10-6-5-9-13(21)17-11)15(22)19-20-16(23)18-12-7-3-2-4-8-12/h2-10H,1H3,(H,19,22)(H2,18,20,23)
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More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55157
PNG
(4-(diethylsulfamoyl)-N-(1,2,4-triazol-4-yl)benzami...)
Show SMILES CCN(CC)S(=O)(=O)c1ccc(cc1)C(=O)Nn1cnnc1
Show InChI InChI=1S/C13H17N5O3S/c1-3-18(4-2)22(20,21)12-7-5-11(6-8-12)13(19)16-17-9-14-15-10-17/h5-10H,3-4H2,1-2H3,(H,16,19)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55146
PNG
(4-(6,6-Dimethyl-5,7-dinitro-1,3-diaza-tricyclo[3.3...)
Show SMILES CC1(C)C2(CN3CC1(CN(C2)C3c1ccc(O)c(O)c1)[N+]([O-])=O)[N+]([O-])=O
Show InChI InChI=1S/C16H20N4O6/c1-14(2)15(19(23)24)6-17-8-16(14,20(25)26)9-18(7-15)13(17)10-3-4-11(21)12(22)5-10/h3-5,13,21-22H,6-9H2,1-2H3
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM34649
PNG
((8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,...)
Show SMILES C[C@]12CC[C@H]3[C@@H](CCc4c(O)c(O)ccc34)[C@@H]1CC[C@@H]2O
Show InChI InChI=1S/C18H24O3/c1-18-9-8-11-10-4-6-15(19)17(21)13(10)3-2-12(11)14(18)5-7-16(18)20/h4,6,11-12,14,16,19-21H,2-3,5,7-9H2,1H3/t11-,12-,14+,16+,18+/m1/s1
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM34737
PNG
(2-(4-methylphenyl)-1,2-benzisothiazol-3(2H)-one | ...)
Show SMILES Cc1ccc(cc1)-n1sc2ccccc2c1=O
Show InChI InChI=1S/C14H11NOS/c1-10-6-8-11(9-7-10)15-14(16)12-4-2-3-5-13(12)17-15/h2-9H,1H3
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More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55126
PNG
(3,3-dimethyl-7,8-bis(oxidanyl)-2,4-dihydrodibenzof...)
Show SMILES CC1(C)Cc2oc3cc(O)c(O)cc3c2C(=O)C1
Show InChI InChI=1S/C14H14O4/c1-14(2)5-10(17)13-7-3-8(15)9(16)4-11(7)18-12(13)6-14/h3-4,15-16H,5-6H2,1-2H3
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More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55096
PNG
(3-Tetrazol-1-yl-1H-pyrazole-4-carboxylic acid | 5-...)
Show SMILES OC(=O)c1c[nH]nc1-n1cnnn1
Show InChI InChI=1S/C5H4N6O2/c12-5(13)3-1-6-8-4(3)11-2-7-9-10-11/h1-2H,(H,6,8)(H,12,13)
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More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM48455
PNG
(4-(2-Methyl-thiazol-4-yl)-benzene-1,2-diol | 4-(2-...)
Show SMILES Cc1nc(cs1)-c1ccc(O)c(O)c1
Show InChI InChI=1S/C10H9NO2S/c1-6-11-8(5-14-6)7-2-3-9(12)10(13)4-7/h2-5,12-13H,1H3
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM23417
PNG
((-)-Epicatechin | (2R,3R)-2-(3,4-dihydroxyphenyl)-...)
Show SMILES O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1
Show InChI InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM39612
PNG
(2-[2-(3,4-dihydroxyphenyl)-2-oxoethyl]sulfanyl-1H-...)
Show SMILES Oc1ccc(cc1O)C(=O)CSc1nc2ccccc2c(=O)[nH]1
Show InChI InChI=1S/C16H12N2O4S/c19-12-6-5-9(7-13(12)20)14(21)8-23-16-17-11-4-2-1-3-10(11)15(22)18-16/h1-7,19-20H,8H2,(H,17,18,22)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55174
PNG
(1-(3-chloranyl-4-fluoranyl-phenyl)-3-(1,2,4-triazo...)
Show SMILES Fc1ccc(NC(=O)Nn2cnnc2)cc1Cl
Show InChI InChI=1S/C9H7ClFN5O/c10-7-3-6(1-2-8(7)11)14-9(17)15-16-4-12-13-5-16/h1-5H,(H2,14,15,17)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55162
PNG
(1-(2-chlorophenyl)-3-(1,2,4-triazol-4-yl)urea | ML...)
Show SMILES Clc1ccccc1NC(=O)Nn1cnnc1
Show InChI InChI=1S/C9H8ClN5O/c10-7-3-1-2-4-8(7)13-9(16)14-15-5-11-12-6-15/h1-6H,(H2,13,14,16)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55173
PNG
(MLS001146605 | N-[(E)-3-(3,4-dihydroxyphenyl)-1-ox...)
Show SMILES Oc1ccc(\C=C\C(=O)NC(=O)c2ccccc2O)cc1O
Show InChI InChI=1S/C16H13NO5/c18-12-4-2-1-3-11(12)16(22)17-15(21)8-6-10-5-7-13(19)14(20)9-10/h1-9,18-20H,(H,17,21,22)/b8-6+
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55151
PNG
(1-(3,4-Dihydroxy-phenyl)-2-(4-hydroxy-6-methyl-pyr...)
Show SMILES Cc1cc(=O)[nH]c(SCC(=O)c2ccc(O)c(O)c2)n1
Show InChI InChI=1S/C13H12N2O4S/c1-7-4-12(19)15-13(14-7)20-6-11(18)8-2-3-9(16)10(17)5-8/h2-5,16-17H,6H2,1H3,(H,14,15,19)
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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM40728
PNG
(2-[2-oxidanylidene-2-[2-[(Z)-(3-oxidanyl-4-oxidany...)
Show SMILES Oc1ccc(C=NNC(=O)COc2ccccc2C(=O)NN=Cc2ccc(O)c(O)c2)cc1O
Show InChI InChI=1S/C23H20N4O7/c28-17-7-5-14(9-19(17)30)11-24-26-22(32)13-34-21-4-2-1-3-16(21)23(33)27-25-12-15-6-8-18(29)20(31)10-15/h1-12,28-31H,13H2,(H,26,32)(H,27,33)
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The Scripps Research Institute Molecular Screening Center

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Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55135
PNG
(2-bromanyl-N-(1,2,4-triazol-4-ylcarbamothioyl)benz...)
Show SMILES Brc1ccccc1C(=O)NC(=S)Nn1cnnc1
Show InChI InChI=1S/C10H8BrN5OS/c11-8-4-2-1-3-7(8)9(17)14-10(18)15-16-5-12-13-6-16/h1-6H,(H2,14,15,17,18)
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More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM47616
PNG
(2-amino-3-[(4-hydroxyphenyl)diazenyl]-7-methylpyra...)
Show SMILES Cc1cc(=O)[nH]c2c(N=Nc3ccc(O)cc3)c(N)nn12
Show InChI InChI=1S/C13H12N6O2/c1-7-6-10(21)15-13-11(12(14)18-19(7)13)17-16-8-2-4-9(20)5-3-8/h2-6,20H,1H3,(H2,14,18)(H,15,21)
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Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center Affiliation: The Scripps Research Institute, TSRI Assay Provide...


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More data for this
Ligand-Target Pair
M18 aspartyl aminopeptidase


(Plasmodium falciparum 3D7)
BDBM55160
PNG
(4-(3,4-dihydroxyphenyl)-6-[(4-fluorophenyl)sulfony...)
Show SMILES CCOC(=O)C1C(NC(=O)N=C1CS(=O)(=O)c1ccc(F)cc1)c1ccc(O)c(O)c1
Show InChI InChI=1S/C20H19FN2O7S/c1-2-30-19(26)17-14(10-31(28,29)13-6-4-12(21)5-7-13)22-20(27)23-18(17)11-3-8-15(24)16(25)9-11/h3-9,17-18,24-25H,2,10H2,1H3,(H,23,27)
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Ligand-Target Pair
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