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Compile Data Set for Download or QSAR

Found 36 hits Enz. Inhib. hit(s) with all data for entry = 50034950   
Target/Host
(Institution)
LigandTarget/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
pHTemp
°C
Cathepsin D


(Homo sapiens (Human))
BDBM50071554
PNG
(3-Hydroxy-4-[(2S,3S)-3-methyl-2-(2-naphthalen-2-yl...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C33H43N3O4/c1-4-6-18-34-30(38)22-29(37)28(20-24-12-8-7-9-13-24)35-33(40)32(23(3)5-2)36-31(39)21-25-16-17-26-14-10-11-15-27(26)19-25/h7-17,19,23,28-29,32,37H,4-6,18,20-22H2,1-3H3,(H,34,38)(H,35,40)(H,36,39)/t23-,28?,29?,32-/m0/s1
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50n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071558
PNG
(3-Hydroxy-6-methyl-4-[(2S,3S)-3-methyl-2-(2-naphth...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C30H45N3O4/c1-6-8-15-31-27(35)19-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)18-22-13-14-23-11-9-10-12-24(23)17-22/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21-,25?,26?,29-/m0/s1
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50n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against plasmepsin-2 from Plasmodium falciparum


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071554
PNG
(3-Hydroxy-4-[(2S,3S)-3-methyl-2-(2-naphthalen-2-yl...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C33H43N3O4/c1-4-6-18-34-30(38)22-29(37)28(20-24-12-8-7-9-13-24)35-33(40)32(23(3)5-2)36-31(39)21-25-16-17-26-14-10-11-15-27(26)19-25/h7-17,19,23,28-29,32,37H,4-6,18,20-22H2,1-3H3,(H,34,38)(H,35,40)(H,36,39)/t23-,28?,29?,32-/m0/s1
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90n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071546
PNG
(3-Hydroxy-6-methyl-4-{(S)-2-[2-(naphthalen-2-yloxy...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
Show InChI InChI=1S/C32H41N3O5/c1-4-5-17-33-29(37)20-28(36)27(18-22(2)3)34-32(39)31(24-12-7-6-8-13-24)35-30(38)21-40-26-16-15-23-11-9-10-14-25(23)19-26/h6-16,19,22,27-28,31,36H,4-5,17-18,20-21H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t27?,28?,31-/m0/s1
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110n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071561
PNG
(3-Hydroxy-4-{(2S,3S)-3-methyl-2-[2-(naphthalen-2-y...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C33H43N3O5/c1-4-6-18-34-30(38)21-29(37)28(19-24-12-8-7-9-13-24)35-33(40)32(23(3)5-2)36-31(39)22-41-27-17-16-25-14-10-11-15-26(25)20-27/h7-17,20,23,28-29,32,37H,4-6,18-19,21-22H2,1-3H3,(H,34,38)(H,35,40)(H,36,39)/t23-,28?,29?,32-/m0/s1
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110n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071555
PNG
(3-Hydroxy-4-{(2S,3S)-1-hydroxy-3-methyl-2-[2-(naph...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C30H47N3O5/c1-6-8-15-31-27(35)18-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)19-38-24-14-13-22-11-9-10-12-23(22)17-24/h9-14,17,20-21,25-26,29-30,32,34,37H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,33,36)/t21-,25?,26?,29-,30?/m0/s1
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180n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071559
PNG
((S)-2-[2-(Naphthalen-2-yloxy)-acetylamino]-pentane...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C32H40N4O6/c1-2-3-17-34-30(39)20-28(37)27(18-22-9-5-4-6-10-22)36-32(41)26(15-16-29(33)38)35-31(40)21-42-25-14-13-23-11-7-8-12-24(23)19-25/h4-14,19,26-28,37H,2-3,15-18,20-21H2,1H3,(H2,33,38)(H,34,39)(H,35,40)(H,36,41)/t26-,27?,28?/m0/s1
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200n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071562
PNG
(3-Hydroxy-4-{(S)-2-[2-(naphthalen-2-yloxy)-acetyla...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
Show InChI InChI=1S/C35H39N3O5/c1-2-3-20-36-32(40)23-31(39)30(21-25-12-6-4-7-13-25)37-35(42)34(27-15-8-5-9-16-27)38-33(41)24-43-29-19-18-26-14-10-11-17-28(26)22-29/h4-19,22,30-31,34,39H,2-3,20-21,23-24H2,1H3,(H,36,40)(H,37,42)(H,38,41)/t30?,31?,34-/m0/s1
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200n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071556
PNG
(CHEMBL74943 | N-[(1S,2S)-1-(1-Benzyl-3-butylcarbam...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(CN2CCCC2)cc1)[C@@H](C)CC
Show InChI InChI=1S/C33H48N4O4/c1-4-6-18-34-30(39)22-29(38)28(21-25-12-8-7-9-13-25)35-33(41)31(24(3)5-2)36-32(40)27-16-14-26(15-17-27)23-37-19-10-11-20-37/h7-9,12-17,24,28-29,31,38H,4-6,10-11,18-23H2,1-3H3,(H,34,39)(H,35,41)(H,36,40)/t24-,28?,29?,31-/m0/s1
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220n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071550
PNG
(CHEMBL74562 | N-[(1S,2S)-1-(1-Benzyl-3-butylcarbam...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)[C@@H](C)CC
Show InChI InChI=1S/C30H43N3O6/c1-6-8-16-31-27(35)19-25(34)24(17-21-12-10-9-11-13-21)32-30(37)28(20(3)7-2)33-29(36)23-15-14-22(38-4)18-26(23)39-5/h9-15,18,20,24-25,28,34H,6-8,16-17,19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t20-,24?,25?,28-/m0/s1
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220n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071558
PNG
(3-Hydroxy-6-methyl-4-[(2S,3S)-3-methyl-2-(2-naphth...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C30H45N3O4/c1-6-8-15-31-27(35)19-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)18-22-13-14-23-11-9-10-12-24(23)17-22/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t21-,25?,26?,29-/m0/s1
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320n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071552
PNG
(1-{[(1S,2S)-1-(1-Benzyl-3-butylcarbamoyl-2-hydroxy...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCC(CC1)(C(N)=O)c1ccccc1)[C@@H](C)CC
Show InChI InChI=1S/C35H51N5O5/c1-4-6-19-37-30(42)23-29(41)28(22-26-13-9-7-10-14-26)38-33(44)32(25(3)5-2)39-31(43)24-40-20-17-35(18-21-40,34(36)45)27-15-11-8-12-16-27/h7-16,25,28-29,32,41H,4-6,17-24H2,1-3H3,(H2,36,45)(H,37,42)(H,38,44)(H,39,43)/t25-,28?,29?,32-/m0/s1
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410n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50146770
PNG
(CHEMBL94646 | N-(1-{1-[1-Hydroxy-2-(3-phenyl-propy...)
Show SMILES CCC(C)C(NC(=O)c1ccc(CNC)cc1)C(=O)NC(CC(C)C)C(O)CC(=O)NCCCc1ccccc1
Show InChI InChI=1S/C32H48N4O4/c1-6-23(4)30(36-31(39)26-16-14-25(15-17-26)21-33-5)32(40)35-27(19-22(2)3)28(37)20-29(38)34-18-10-13-24-11-8-7-9-12-24/h7-9,11-12,14-17,22-23,27-28,30,33,37H,6,10,13,18-21H2,1-5H3,(H,34,38)(H,35,40)(H,36,39)
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440n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071551
PNG
(CHEMBL427946 | N-[(S)-1-(1-Benzyl-3-butylcarbamoyl...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)C(C)C
Show InChI InChI=1S/C29H41N3O6/c1-6-7-15-30-26(34)18-24(33)23(16-20-11-9-8-10-12-20)31-29(36)27(19(2)3)32-28(35)22-14-13-21(37-4)17-25(22)38-5/h8-14,17,19,23-24,27,33H,6-7,15-16,18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/t23?,24?,27-/m0/s1
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500n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071555
PNG
(3-Hydroxy-4-{(2S,3S)-1-hydroxy-3-methyl-2-[2-(naph...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C30H47N3O5/c1-6-8-15-31-27(35)18-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)19-38-24-14-13-22-11-9-10-12-23(22)17-24/h9-14,17,20-21,25-26,29-30,32,34,37H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,33,36)/t21-,25?,26?,29-,30?/m0/s1
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560n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071562
PNG
(3-Hydroxy-4-{(S)-2-[2-(naphthalen-2-yloxy)-acetyla...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
Show InChI InChI=1S/C35H39N3O5/c1-2-3-20-36-32(40)23-31(39)30(21-25-12-6-4-7-13-25)37-35(42)34(27-15-8-5-9-16-27)38-33(41)24-43-29-19-18-26-14-10-11-17-28(26)22-29/h4-19,22,30-31,34,39H,2-3,20-21,23-24H2,1H3,(H,36,40)(H,37,42)(H,38,41)/t30?,31?,34-/m0/s1
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560n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071549
PNG
(CHEMBL309056 | N-[(S)-(1-Benzyl-3-butylcarbamoyl-2...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)c1ccccc1
Show InChI InChI=1S/C32H39N3O6/c1-4-5-18-33-29(37)21-27(36)26(19-22-12-8-6-9-13-22)34-32(39)30(23-14-10-7-11-15-23)35-31(38)25-17-16-24(40-2)20-28(25)41-3/h6-17,20,26-27,30,36H,4-5,18-19,21H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t26?,27?,30-/m0/s1
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590n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071553
PNG
(1-({(1S,2S)-1-[1-Benzyl-2-hydroxy-3-(3-phenyl-prop...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN1CCC(CC1)(C(N)=O)c1ccccc1)C(=O)NC(Cc1ccccc1)C(O)CC(=O)NCCCc1ccccc1
Show InChI InChI=1S/C40H53N5O5/c1-3-29(2)37(44-36(48)28-45-24-21-40(22-25-45,39(41)50)32-19-11-6-12-20-32)38(49)43-33(26-31-16-9-5-10-17-31)34(46)27-35(47)42-23-13-18-30-14-7-4-8-15-30/h4-12,14-17,19-20,29,33-34,37,46H,3,13,18,21-28H2,1-2H3,(H2,41,50)(H,42,47)(H,43,49)(H,44,48)/t29-,33?,34?,37-/m0/s1
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600n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071547
PNG
(3-Hydroxy-4-{(R)-2-[2-(naphthalen-2-yloxy)-acetyla...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
Show InChI InChI=1S/C35H39N3O5/c1-2-3-20-36-32(40)23-31(39)30(21-25-12-6-4-7-13-25)37-35(42)34(27-15-8-5-9-16-27)38-33(41)24-43-29-19-18-26-14-10-11-17-28(26)22-29/h4-19,22,30-31,34,39H,2-3,20-21,23-24H2,1H3,(H,36,40)(H,37,42)(H,38,41)/t30?,31?,34-/m1/s1
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700n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071557
PNG
(3-Hydroxy-6-methyl-4-{(S)-4-methyl-2-[2-(naphthale...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C30H45N3O5/c1-6-7-14-31-28(35)18-27(34)25(15-20(2)3)33-30(37)26(16-21(4)5)32-29(36)19-38-24-13-12-22-10-8-9-11-23(22)17-24/h8-13,17,20-21,25-27,34H,6-7,14-16,18-19H2,1-5H3,(H,31,35)(H,32,36)(H,33,37)/t25?,26-,27?/m0/s1
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920n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50146770
PNG
(CHEMBL94646 | N-(1-{1-[1-Hydroxy-2-(3-phenyl-propy...)
Show SMILES CCC(C)C(NC(=O)c1ccc(CNC)cc1)C(=O)NC(CC(C)C)C(O)CC(=O)NCCCc1ccccc1
Show InChI InChI=1S/C32H48N4O4/c1-6-23(4)30(36-31(39)26-16-14-25(15-17-26)21-33-5)32(40)35-27(19-22(2)3)28(37)20-29(38)34-18-10-13-24-11-8-7-9-12-24/h7-9,11-12,14-17,22-23,27-28,30,33,37H,6,10,13,18-21H2,1-5H3,(H,34,38)(H,35,40)(H,36,39)
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1.30E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071560
PNG
(3-Hydroxy-6-methyl-4-{(S)-2-[2-(naphthalen-2-yloxy...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C33H43N3O5/c1-4-5-17-34-31(38)21-30(37)28(18-23(2)3)36-33(40)29(19-24-11-7-6-8-12-24)35-32(39)22-41-27-16-15-25-13-9-10-14-26(25)20-27/h6-16,20,23,28-30,37H,4-5,17-19,21-22H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)/t28?,29-,30?/m0/s1
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1.30E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071551
PNG
(CHEMBL427946 | N-[(S)-1-(1-Benzyl-3-butylcarbamoyl...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)C(C)C
Show InChI InChI=1S/C29H41N3O6/c1-6-7-15-30-26(34)18-24(33)23(16-20-11-9-8-10-12-20)31-29(36)27(19(2)3)32-28(35)22-14-13-21(37-4)17-25(22)38-5/h8-14,17,19,23-24,27,33H,6-7,15-16,18H2,1-5H3,(H,30,34)(H,31,36)(H,32,35)/t23?,24?,27-/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071549
PNG
(CHEMBL309056 | N-[(S)-(1-Benzyl-3-butylcarbamoyl-2...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)c1ccccc1
Show InChI InChI=1S/C32H39N3O6/c1-4-5-18-33-29(37)21-27(36)26(19-22-12-8-6-9-13-22)34-32(39)30(23-14-10-7-11-15-23)35-31(38)25-17-16-24(40-2)20-28(25)41-3/h6-17,20,26-27,30,36H,4-5,18-19,21H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t26?,27?,30-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071550
PNG
(CHEMBL74562 | N-[(1S,2S)-1-(1-Benzyl-3-butylcarbam...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)[C@@H](C)CC
Show InChI InChI=1S/C30H43N3O6/c1-6-8-16-31-27(35)19-25(34)24(17-21-12-10-9-11-13-21)32-30(37)28(20(3)7-2)33-29(36)23-15-14-22(38-4)18-26(23)39-5/h9-15,18,20,24-25,28,34H,6-8,16-17,19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36)/t20-,24?,25?,28-/m0/s1
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2.40E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071553
PNG
(1-({(1S,2S)-1-[1-Benzyl-2-hydroxy-3-(3-phenyl-prop...)
Show SMILES CC[C@H](C)[C@H](NC(=O)CN1CCC(CC1)(C(N)=O)c1ccccc1)C(=O)NC(Cc1ccccc1)C(O)CC(=O)NCCCc1ccccc1
Show InChI InChI=1S/C40H53N5O5/c1-3-29(2)37(44-36(48)28-45-24-21-40(22-25-45,39(41)50)32-19-11-6-12-20-32)38(49)43-33(26-31-16-9-5-10-17-31)34(46)27-35(47)42-23-13-18-30-14-7-4-8-15-30/h4-12,14-17,19-20,29,33-34,37,46H,3,13,18,21-28H2,1-2H3,(H2,41,50)(H,42,47)(H,43,49)(H,44,48)/t29-,33?,34?,37-/m0/s1
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3.90E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071557
PNG
(3-Hydroxy-6-methyl-4-{(S)-4-methyl-2-[2-(naphthale...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C30H45N3O5/c1-6-7-14-31-28(35)18-27(34)25(15-20(2)3)33-30(37)26(16-21(4)5)32-29(36)19-38-24-13-12-22-10-8-9-11-23(22)17-24/h8-13,17,20-21,25-27,34H,6-7,14-16,18-19H2,1-5H3,(H,31,35)(H,32,36)(H,33,37)/t25?,26-,27?/m0/s1
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5.60E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071546
PNG
(3-Hydroxy-6-methyl-4-{(S)-2-[2-(naphthalen-2-yloxy...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
Show InChI InChI=1S/C32H41N3O5/c1-4-5-17-33-29(37)20-28(36)27(18-22(2)3)34-32(39)31(24-12-7-6-8-13-24)35-30(38)21-40-26-16-15-23-11-9-10-14-25(23)19-26/h6-16,19,22,27-28,31,36H,4-5,17-18,20-21H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t27?,28?,31-/m0/s1
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5.80E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071549
PNG
(CHEMBL309056 | N-[(S)-(1-Benzyl-3-butylcarbamoyl-2...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)c1ccccc1
Show InChI InChI=1S/C32H39N3O6/c1-4-5-18-33-29(37)21-27(36)26(19-22-12-8-6-9-13-22)34-32(39)30(23-14-10-7-11-15-23)35-31(38)25-17-16-24(40-2)20-28(25)41-3/h6-17,20,26-27,30,36H,4-5,18-19,21H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t26?,27?,30-/m0/s1
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6.20E+3n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071560
PNG
(3-Hydroxy-6-methyl-4-{(S)-2-[2-(naphthalen-2-yloxy...)
Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C33H43N3O5/c1-4-5-17-34-31(38)21-30(37)28(18-23(2)3)36-33(40)29(19-24-11-7-6-8-12-24)35-32(39)22-41-27-16-15-25-13-9-10-14-26(25)20-27/h6-16,20,23,28-30,37H,4-5,17-19,21-22H2,1-3H3,(H,34,38)(H,35,39)(H,36,40)/t28?,29-,30?/m0/s1
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1.20E+4n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071547
PNG
(3-Hydroxy-4-{(R)-2-[2-(naphthalen-2-yloxy)-acetyla...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@H](NC(=O)COc1ccc2ccccc2c1)c1ccccc1
Show InChI InChI=1S/C35H39N3O5/c1-2-3-20-36-32(40)23-31(39)30(21-25-12-6-4-7-13-25)37-35(42)34(27-15-8-5-9-16-27)38-33(41)24-43-29-19-18-26-14-10-11-17-28(26)22-29/h4-19,22,30-31,34,39H,2-3,20-21,23-24H2,1H3,(H,36,40)(H,37,42)(H,38,41)/t30?,31?,34-/m1/s1
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1.50E+4n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071549
PNG
(CHEMBL309056 | N-[(S)-(1-Benzyl-3-butylcarbamoyl-2...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(OC)cc1OC)c1ccccc1
Show InChI InChI=1S/C32H39N3O6/c1-4-5-18-33-29(37)21-27(36)26(19-22-12-8-6-9-13-22)34-32(39)30(23-14-10-7-11-15-23)35-31(38)25-17-16-24(40-2)20-28(25)41-3/h6-17,20,26-27,30,36H,4-5,18-19,21H2,1-3H3,(H,33,37)(H,34,39)(H,35,38)/t26?,27?,30-/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL




Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM50071559
PNG
((S)-2-[2-(Naphthalen-2-yloxy)-acetylamino]-pentane...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)COc1ccc2ccccc2c1
Show InChI InChI=1S/C32H40N4O6/c1-2-3-17-34-30(39)20-28(37)27(18-22-9-5-4-6-10-22)36-32(41)26(15-16-29(33)38)35-31(40)21-42-25-14-13-23-11-7-8-12-24(23)19-25/h4-14,19,26-28,37H,2-3,15-18,20-21H2,1H3,(H2,33,38)(H,34,39)(H,35,40)(H,36,41)/t26-,27?,28?/m0/s1
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>3.00E+4n/an/an/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of plasmepsin-2 from Plasmodium falciparum.


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071561
PNG
(3-Hydroxy-4-{(2S,3S)-3-methyl-2-[2-(naphthalen-2-y...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)COc1ccc2ccccc2c1)[C@@H](C)CC
Show InChI InChI=1S/C33H43N3O5/c1-4-6-18-34-30(38)21-29(37)28(19-24-12-8-7-9-13-24)35-33(40)32(23(3)5-2)36-31(39)22-41-27-17-16-25-14-10-11-15-26(25)20-27/h7-17,20,23,28-29,32,37H,4-6,18-19,21-22H2,1-3H3,(H,34,38)(H,35,40)(H,36,39)/t23-,28?,29?,32-/m0/s1
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n/an/a 500n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071556
PNG
(CHEMBL74943 | N-[(1S,2S)-1-(1-Benzyl-3-butylcarbam...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(CN2CCCC2)cc1)[C@@H](C)CC
Show InChI InChI=1S/C33H48N4O4/c1-4-6-18-34-30(39)22-29(38)28(21-25-12-8-7-9-13-25)35-33(41)31(24(3)5-2)36-32(40)27-16-14-26(15-17-27)23-37-19-10-11-20-37/h7-9,12-17,24,28-29,31,38H,4-6,10-11,18-23H2,1-3H3,(H,34,39)(H,35,41)(H,36,40)/t24-,28?,29?,31-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 1.20E+3n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (Human))
BDBM50071552
PNG
(1-{[(1S,2S)-1-(1-Benzyl-3-butylcarbamoyl-2-hydroxy...)
Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCC(CC1)(C(N)=O)c1ccccc1)[C@@H](C)CC
Show InChI InChI=1S/C35H51N5O5/c1-4-6-19-37-30(42)23-29(41)28(22-26-13-9-7-10-14-26)38-33(44)32(25(3)5-2)39-31(43)24-40-20-17-35(18-21-40,34(36)45)27-15-11-8-12-16-27/h7-16,25,28-29,32,41H,4-6,17-24H2,1-3H3,(H2,36,45)(H,37,42)(H,38,44)(H,39,43)/t25-,28?,29?,32-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
n/an/a 5.50E+3n/an/an/an/an/an/a



Pharmacopeia, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against cathepsin D


Bioorg Med Chem Lett 8: 2315-20 (1999)


BindingDB Entry DOI: 10.7270/Q2SN09G9
More data for this
Ligand-Target Pair