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11 molecules are shown

Wt: 626.7
BDBM7976
Wt: 705.6
BDBM7977
Wt: 639.5
BDBM7978
Wt: 617.5
BDBM7979
Wt: 640.5
BDBM7982
Wt: 603.5
BDBM7983
Wt: 636.5
BDBM7984
Wt: 577.5
BDBM7985
Wt: 705.6
BDBM7986
Wt: 702.8
BDBM50169098
Wt: 705.6
BDBM50169109

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 40 hits for monomerid = 7976,7977,7978,7979,7982,7983,7984,7985,7986,50169098,50169109   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Plasmepsin I


(Plasmodium falciparum)
BDBM50169098
PNG
(CHEMBL264770 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C38H50N6O7/c1-23(2)19-30(35(39)47)42-36(48)25(5)41-33(46)20-32(45)31(22-51-21-26-14-16-28(17-15-26)27-11-7-6-8-12-27)43-38(50)34(24(3)4)44-37(49)29-13-9-10-18-40-29/h6-18,23-25,30-32,34,45H,19-22H2,1-5H3,(H2,39,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)/t25-,30-,31-,32-,34-/m0/s1
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0.300n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum


J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Wayne State University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


J Med Chem 53: 4234-47 (2010)


Article DOI: 10.1021/jm100233b
BindingDB Entry DOI: 10.7270/Q22807RR
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Plasmepsin I


(Plasmodium falciparum)
BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum


J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50169098
PNG
(CHEMBL264770 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C38H50N6O7/c1-23(2)19-30(35(39)47)42-36(48)25(5)41-33(46)20-32(45)31(22-51-21-26-14-16-28(17-15-26)27-11-7-6-8-12-27)43-38(50)34(24(3)4)44-37(49)29-13-9-10-18-40-29/h6-18,23-25,30-32,34,45H,19-22H2,1-5H3,(H2,39,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)/t25-,30-,31-,32-,34-/m0/s1
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0.900n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin II of Plasmodium falciparum


J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin I


(Plasmodium falciparum)
BDBM50169109
PNG
(CHEMBL190290 | Pyridine-2-carboxylic acid ((S)-1-{...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(Br)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)13-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-8-10-22(33)14-21)38-32(45)28(19(3)4)39-31(44)23-11-6-7-12-35-23/h6-12,14,18-20,24-26,28,40H,13,15-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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1n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum


J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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2.20 -11.7n/an/an/an/an/a4.522



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Plasmepsin 2


(Plasmodium falciparum)
BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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2.20n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin II of Plasmodium falciparum


J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Cathepsin D


(Homo sapiens (human))
BDBM50169098
PNG
(CHEMBL264770 | Pyridine-2-carboxylic acid {(S)-1-[...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(cc1)-c1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C38H50N6O7/c1-23(2)19-30(35(39)47)42-36(48)25(5)41-33(46)20-32(45)31(22-51-21-26-14-16-28(17-15-26)27-11-7-6-8-12-27)43-38(50)34(24(3)4)44-37(49)29-13-9-10-18-40-29/h6-18,23-25,30-32,34,45H,19-22H2,1-5H3,(H2,39,47)(H,41,46)(H,42,48)(H,43,50)(H,44,49)/t25-,30-,31-,32-,34-/m0/s1
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2.5n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the human Cathepsin D


J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM7979
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-(cyclohexylme...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCC1CCCCC1
Show InChI InChI=1S/C30H41BrN4O5/c1-20(2)28(35-29(38)24-10-6-7-15-32-24)30(39)34-25(19-40-18-22-11-13-23(31)14-12-22)26(36)16-27(37)33-17-21-8-4-3-5-9-21/h6-7,10-15,20-21,25-26,28,36H,3-5,8-9,16-19H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)/t25-,26-,28-/m0/s1
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3.90n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM7983
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-cyclohexyl-3-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NC1CCCCC1
Show InChI InChI=1S/C29H39BrN4O5/c1-19(2)27(34-28(37)23-10-6-7-15-31-23)29(38)33-24(18-39-17-20-11-13-21(30)14-12-20)25(35)16-26(36)32-22-8-4-3-5-9-22/h6-7,10-15,19,22,24-25,27,35H,3-5,8-9,16-18H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t24-,25-,27-/m0/s1
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4.10n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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4.90n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM7977
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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4.90n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the human Cathepsin D


J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM7978
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCCc1ccccc1
Show InChI InChI=1S/C32H39BrN4O5/c1-22(2)30(37-31(40)26-12-6-7-17-34-26)32(41)36-27(21-42-20-24-13-15-25(33)16-14-24)28(38)19-29(39)35-18-8-11-23-9-4-3-5-10-23/h3-7,9-10,12-17,22,27-28,30,38H,8,11,18-21H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM7976
PNG
((3S,4S)-5-(benzyloxy)-N-[(1S)-1-{[(1S)-1-carbamoyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H46N6O7/c1-19(2)15-24(29(33)41)36-30(42)21(5)35-27(40)16-26(39)25(18-45-17-22-11-7-6-8-12-22)37-32(44)28(20(3)4)38-31(43)23-13-9-10-14-34-23/h6-14,19-21,24-26,28,39H,15-18H2,1-5H3,(H2,33,41)(H,35,40)(H,36,42)(H,37,44)(H,38,43)/t21-,24-,25-,26-,28-/m0/s1
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5.40n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50169109
PNG
(CHEMBL190290 | Pyridine-2-carboxylic acid ((S)-1-{...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(Br)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)13-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-8-10-22(33)14-21)38-32(45)28(19(3)4)39-31(44)23-11-6-7-12-35-23/h6-12,14,18-20,24-26,28,40H,13,15-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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5.70n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin II of Plasmodium falciparum


J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin I


(Plasmodium falciparum)
BDBM7986
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28+/m0/s1
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6.40n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM7985
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-butyl-3-hydro...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C27H37BrN4O5/c1-4-5-13-30-24(34)15-23(33)22(17-37-16-19-9-11-20(28)12-10-19)31-27(36)25(18(2)3)32-26(35)21-8-6-7-14-29-21/h6-12,14,18,22-23,25,33H,4-5,13,15-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
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8.10n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM7985
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-butyl-3-hydro...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C27H37BrN4O5/c1-4-5-13-30-24(34)15-23(33)22(17-37-16-19-9-11-20(28)12-10-19)31-27(36)25(18(2)3)32-26(35)21-8-6-7-14-29-21/h6-12,14,18,22-23,25,33H,4-5,13,15-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
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8.10n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin I of Plasmodium falciparum


J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM7982
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1
Show InChI InChI=1S/C31H38BrN5O5/c1-21(2)29(37-30(40)25-10-6-7-15-34-25)31(41)36-26(20-42-19-22-11-13-23(32)14-12-22)27(38)18-28(39)35-17-16-33-24-8-4-3-5-9-24/h3-15,21,26-27,29,33,38H,16-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
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8.90n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7976
PNG
((3S,4S)-5-(benzyloxy)-N-[(1S)-1-{[(1S)-1-carbamoyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H46N6O7/c1-19(2)15-24(29(33)41)36-30(42)21(5)35-27(40)16-26(39)25(18-45-17-22-11-7-6-8-12-22)37-32(44)28(20(3)4)38-31(43)23-13-9-10-14-34-23/h6-14,19-21,24-26,28,39H,15-18H2,1-5H3,(H2,33,41)(H,35,40)(H,36,42)(H,37,44)(H,38,43)/t21-,24-,25-,26-,28-/m0/s1
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11 -10.7n/an/an/an/an/a4.522



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM7986
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28+/m0/s1
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15 -10.6n/an/an/an/an/a4.522



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM7983
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-cyclohexyl-3-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NC1CCCCC1
Show InChI InChI=1S/C29H39BrN4O5/c1-19(2)27(34-28(37)23-10-6-7-15-31-23)29(38)33-24(18-39-17-20-11-13-21(30)14-12-20)25(35)16-26(36)32-22-8-4-3-5-9-22/h6-7,10-15,19,22,24-25,27,35H,3-5,8-9,16-18H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t24-,25-,27-/m0/s1
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25 -10.3n/an/an/an/an/a4.522



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM7978
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCCc1ccccc1
Show InChI InChI=1S/C32H39BrN4O5/c1-22(2)30(37-31(40)26-12-6-7-17-34-26)32(41)36-27(21-42-20-24-13-15-25(33)16-14-24)28(38)19-29(39)35-18-8-11-23-9-4-3-5-10-23/h3-7,9-10,12-17,22,27-28,30,38H,8,11,18-21H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
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30 -10.2n/an/an/an/an/a4.522



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin D


(Homo sapiens (human))
BDBM50169109
PNG
(CHEMBL190290 | Pyridine-2-carboxylic acid ((S)-1-{...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1cccc(Br)c1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)13-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-8-10-22(33)14-21)38-32(45)28(19(3)4)39-31(44)23-11-6-7-12-35-23/h6-12,14,18-20,24-26,28,40H,13,15-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28-/m0/s1
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32n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the human Cathepsin D


J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM7986
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(1S)-1-{[(1S...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H45BrN6O7/c1-18(2)14-24(29(34)42)37-30(43)20(5)36-27(41)15-26(40)25(17-46-16-21-9-11-22(33)12-10-21)38-32(45)28(19(3)4)39-31(44)23-8-6-7-13-35-23/h6-13,18-20,24-26,28,40H,14-17H2,1-5H3,(H2,34,42)(H,36,41)(H,37,43)(H,38,45)(H,39,44)/t20-,24-,25-,26-,28+/m0/s1
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41n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM7976
PNG
((3S,4S)-5-(benzyloxy)-N-[(1S)-1-{[(1S)-1-carbamoyl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](COCc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O
Show InChI InChI=1S/C32H46N6O7/c1-19(2)15-24(29(33)41)36-30(42)21(5)35-27(40)16-26(39)25(18-45-17-22-11-7-6-8-12-22)37-32(44)28(20(3)4)38-31(43)23-13-9-10-14-34-23/h6-14,19-21,24-26,28,39H,15-18H2,1-5H3,(H2,33,41)(H,35,40)(H,36,42)(H,37,44)(H,38,43)/t21-,24-,25-,26-,28-/m0/s1
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41n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7979
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-(cyclohexylme...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCC1CCCCC1
Show InChI InChI=1S/C30H41BrN4O5/c1-20(2)28(35-29(38)24-10-6-7-15-32-24)30(39)34-25(19-40-18-22-11-13-23(31)14-12-22)26(36)16-27(37)33-17-21-8-4-3-5-9-21/h6-7,10-15,20-21,25-26,28,36H,3-5,8-9,16-19H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)/t25-,26-,28-/m0/s1
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41 -9.97n/an/an/an/an/a4.522



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin I


(Plasmodium falciparum)
BDBM7984
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(4-cyanophen...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccc(cc1)C#N
Show InChI InChI=1S/C31H34BrN5O5/c1-20(2)29(37-30(40)25-5-3-4-14-34-25)31(41)36-26(19-42-18-23-10-12-24(32)13-11-23)27(38)15-28(39)35-17-22-8-6-21(16-33)7-9-22/h3-14,20,26-27,29,38H,15,17-19H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
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53n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7985
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-butyl-3-hydro...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C27H37BrN4O5/c1-4-5-13-30-24(34)15-23(33)22(17-37-16-19-9-11-20(28)12-10-19)31-27(36)25(18(2)3)32-26(35)21-8-6-7-14-29-21/h6-12,14,18,22-23,25,33H,4-5,13,15-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
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68n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the Plasmepsin II of Plasmodium falciparum


J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM7985
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-butyl-3-hydro...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C27H37BrN4O5/c1-4-5-13-30-24(34)15-23(33)22(17-37-16-19-9-11-20(28)12-10-19)31-27(36)25(18(2)3)32-26(35)21-8-6-7-14-29-21/h6-12,14,18,22-23,25,33H,4-5,13,15-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
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68 -9.67n/an/an/an/an/a4.522



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM7982
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1
Show InChI InChI=1S/C31H38BrN5O5/c1-21(2)29(37-30(40)25-10-6-7-15-34-25)31(41)36-26(20-42-19-22-11-13-23(32)14-12-22)27(38)18-28(39)35-17-16-33-24-8-4-3-5-9-24/h3-15,21,26-27,29,33,38H,16-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
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74 -9.62n/an/an/an/an/a4.522



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin D


(Homo sapiens (human))
BDBM7983
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-cyclohexyl-3-...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NC1CCCCC1
Show InChI InChI=1S/C29H39BrN4O5/c1-19(2)27(34-28(37)23-10-6-7-15-31-23)29(38)33-24(18-39-17-20-11-13-21(30)14-12-20)25(35)16-26(36)32-22-8-4-3-5-9-22/h6-7,10-15,19,22,24-25,27,35H,3-5,8-9,16-18H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t24-,25-,27-/m0/s1
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217n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM7984
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(4-cyanophen...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccc(cc1)C#N
Show InChI InChI=1S/C31H34BrN5O5/c1-20(2)29(37-30(40)25-5-3-4-14-34-25)31(41)36-26(19-42-18-23-10-12-24(32)13-11-23)27(38)15-28(39)35-17-22-8-6-21(16-33)7-9-22/h3-14,20,26-27,29,38H,15,17-19H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
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256 -8.90n/an/an/an/an/a4.522



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin D


(Homo sapiens (human))
BDBM7982
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCNc1ccccc1
Show InChI InChI=1S/C31H38BrN5O5/c1-21(2)29(37-30(40)25-10-6-7-15-34-25)31(41)36-26(20-42-19-22-11-13-23(32)14-12-22)27(38)18-28(39)35-17-16-33-24-8-4-3-5-9-24/h3-15,21,26-27,29,33,38H,16-20H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
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265n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM7978
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-3-hydroxy-4-[(2...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCCCc1ccccc1
Show InChI InChI=1S/C32H39BrN4O5/c1-22(2)30(37-31(40)26-12-6-7-17-34-26)32(41)36-27(21-42-20-24-13-15-25(33)16-14-24)28(38)19-29(39)35-18-8-11-23-9-4-3-5-10-23/h3-7,9-10,12-17,22,27-28,30,38H,8,11,18-21H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t27-,28-,30-/m0/s1
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459n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM7985
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-butyl-3-hydro...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C27H37BrN4O5/c1-4-5-13-30-24(34)15-23(33)22(17-37-16-19-9-11-20(28)12-10-19)31-27(36)25(18(2)3)32-26(35)21-8-6-7-14-29-21/h6-12,14,18,22-23,25,33H,4-5,13,15-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
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473n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM7985
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-butyl-3-hydro...)
Show SMILES CCCCNC(=O)C[C@H](O)[C@H](COCc1ccc(Br)cc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C
Show InChI InChI=1S/C27H37BrN4O5/c1-4-5-13-30-24(34)15-23(33)22(17-37-16-19-9-11-20(28)12-10-19)31-27(36)25(18(2)3)32-26(35)21-8-6-7-14-29-21/h6-12,14,18,22-23,25,33H,4-5,13,15-17H2,1-3H3,(H,30,34)(H,31,36)(H,32,35)/t22-,23-,25-/m0/s1
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473n/an/an/an/an/an/an/an/a



Linköping University

Curated by ChEMBL


Assay Description
Inhibitory concentration against the human Cathepsin D


J Med Chem 48: 4400-9 (2005)


Article DOI: 10.1021/jm040884n
BindingDB Entry DOI: 10.7270/Q2R78DRQ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM7979
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-(cyclohexylme...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCC1CCCCC1
Show InChI InChI=1S/C30H41BrN4O5/c1-20(2)28(35-29(38)24-10-6-7-15-32-24)30(39)34-25(19-40-18-22-11-13-23(31)14-12-22)26(36)16-27(37)33-17-21-8-4-3-5-9-21/h6-7,10-15,20-21,25-26,28,36H,3-5,8-9,16-19H2,1-2H3,(H,33,37)(H,34,39)(H,35,38)/t25-,26-,28-/m0/s1
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586n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM7984
PNG
((3S,4S)-5-[(4-bromophenyl)methoxy]-N-[(4-cyanophen...)
Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](COCc1ccc(Br)cc1)[C@@H](O)CC(=O)NCc1ccc(cc1)C#N
Show InChI InChI=1S/C31H34BrN5O5/c1-20(2)29(37-30(40)25-5-3-4-14-34-25)31(41)36-26(19-42-18-23-10-12-24(32)13-11-23)27(38)15-28(39)35-17-22-8-6-21(16-33)7-9-22/h3-14,20,26-27,29,38H,15,17-19H2,1-2H3,(H,35,39)(H,36,41)(H,37,40)/t26-,27-,29-/m0/s1
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623n/an/an/an/an/an/an/an/a



Linkoping 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: 3353-66 (2004)


Article DOI: 10.1021/jm031106i
BindingDB Entry DOI: 10.7270/Q2WM1BMG
More data for this
Ligand-Target Pair