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PubMed code 19635672

Compile data set for download or QSAR
Found 35 hits of Enzyme Inhibition Constant Data   
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
Plasmepsin II


(Plasmodium falciparum)		BDBM50209559
PNG
((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
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 0.5n/an/an/an/an/an/an/an/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
Cathepsin D


(Homo sapiens (Human))		BDBM50209559
PNG
((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
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 2n/an/an/an/an/an/an/an/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 IV, putative


(Plasmodium vivax)		BDBM50299000
PNG
((B)-(4R)-3-(2-Benzyl-3-(2-(2,6-dimethylphenoxy)ace...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31+,35-/m1/s1
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 120n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 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 IV, putative


(Plasmodium vivax)		BDBM50298995
PNG
((R)-3-((S)-2-benzyl-3-(2-(2,6-dimethylphenoxy)acet...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31-,35+/m1/s1
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 160n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 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 IV, putative


(Plasmodium vivax)		BDBM50298999
PNG
((A)-(4R)-3-(2-Benzyl-3-(2-(2,6-dimethylphenoxy)ace...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31+,35+/m1/s1
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 160n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 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 IV, putative


(Plasmodium vivax)		BDBM50298996
PNG
((R)-3-((R)-2-benzyl-3-(2-(2,6-dimethylphenoxy)acet...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31-,35-/m1/s1
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 190n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 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 IV, putative


(Plasmodium vivax)		BDBM50298998
PNG
((S)-3-((R)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32+,36-/m1/s1
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 340n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 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 IV, putative


(Plasmodium vivax)		BDBM50299002
PNG
((R)-3-((S)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32-,36+/m1/s1
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 370n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 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 IV, putative


(Plasmodium vivax)		BDBM50298997
PNG
((S)-3-((S)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32+,36+/m1/s1
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 390n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 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 II


(Plasmodium falciparum)		BDBM50298997
PNG
((S)-3-((S)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32+,36+/m1/s1
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 440n/an/an/an/an/an/an/an/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 II


(Plasmodium falciparum)		BDBM50298999
PNG
((A)-(4R)-3-(2-Benzyl-3-(2-(2,6-dimethylphenoxy)ace...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31+,35+/m1/s1
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 830n/an/an/an/an/an/an/an/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 II


(Plasmodium falciparum)		BDBM50299002
PNG
((R)-3-((S)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32-,36+/m1/s1
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 1.40E+3n/an/an/an/an/an/an/an/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 II


(Plasmodium falciparum)		BDBM50299000
PNG
((B)-(4R)-3-(2-Benzyl-3-(2-(2,6-dimethylphenoxy)ace...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31+,35-/m1/s1
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 1.70E+3n/an/an/an/an/an/an/an/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 IV, putative


(Plasmodium vivax)		BDBM50299003
PNG
((R)-3-((R)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32-,36-/m1/s1
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 2.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 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 IV, putative


(Plasmodium vivax)		BDBM50299001
PNG
((A)-(2S)-1-(2-((2-(2,6-dimethylphenoxy)acetamido)m...)
Show SMILES Cc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6/c1-23-10-8-11-24(2)32(23)44-21-30(40)36-22-35(43,18-17-25-12-4-3-5-13-25)34(42)38-19-9-16-28(38)33(41)37-31-27-15-7-6-14-26(27)20-29(31)39/h3-8,10-15,28-29,31,39,43H,9,16-22H2,1-2H3,(H,36,40)(H,37,41)/t28-,29+,31-,35?/m0/s1
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 2.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 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 IV, putative


(Plasmodium vivax)		BDBM50299001
PNG
((A)-(2S)-1-(2-((2-(2,6-dimethylphenoxy)acetamido)m...)
Show SMILES Cc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6/c1-23-10-8-11-24(2)32(23)44-21-30(40)36-22-35(43,18-17-25-12-4-3-5-13-25)34(42)38-19-9-16-28(38)33(41)37-31-27-15-7-6-14-26(27)20-29(31)39/h3-8,10-15,28-29,31,39,43H,9,16-22H2,1-2H3,(H,36,40)(H,37,41)/t28-,29+,31-,35?/m0/s1
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 2.20E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium vivax plasmepsin 4 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 II


(Plasmodium falciparum)		BDBM50299003
PNG
((R)-3-((R)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32-,36-/m1/s1
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 7.40E+3n/an/an/an/an/an/an/an/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 II


(Plasmodium falciparum)		BDBM50298998
PNG
((S)-3-((R)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32+,36-/m1/s1
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 7.60E+3n/an/an/an/an/an/an/an/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
Cathepsin D


(Homo sapiens (Human))		BDBM50299004
PNG
((A)-2-((2-(2,6-dimethylphenoxy)acetamido)methyl)-2...)
Show SMILES Cc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C39H43N3O6/c1-26-12-11-13-27(2)36(26)48-24-34(44)40-25-39(47,21-20-28-14-5-3-6-15-28)38(46)41-32(22-29-16-7-4-8-17-29)37(45)42-35-31-19-10-9-18-30(31)23-33(35)43/h3-19,32-33,35,43,47H,20-25H2,1-2H3,(H,40,44)(H,41,46)(H,42,45)/t32-,33+,35-,39?/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/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
Cathepsin D


(Homo sapiens (Human))		BDBM50299002
PNG
((R)-3-((S)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32-,36+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/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
Cathepsin D


(Homo sapiens (Human))		BDBM50298999
PNG
((A)-(4R)-3-(2-Benzyl-3-(2-(2,6-dimethylphenoxy)ace...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31+,35+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/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
Cathepsin D


(Homo sapiens (Human))		BDBM50298997
PNG
((S)-3-((S)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32+,36+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/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
Cathepsin D


(Homo sapiens (Human))		BDBM50298995
PNG
((R)-3-((S)-2-benzyl-3-(2-(2,6-dimethylphenoxy)acet...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31-,35+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/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
Cathepsin D


(Homo sapiens (Human))		BDBM50299000
PNG
((B)-(4R)-3-(2-Benzyl-3-(2-(2,6-dimethylphenoxy)ace...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31+,35-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/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
Cathepsin D


(Homo sapiens (Human))		BDBM50298996
PNG
((R)-3-((R)-2-benzyl-3-(2-(2,6-dimethylphenoxy)acet...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31-,35-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/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
Cathepsin D


(Homo sapiens (Human))		BDBM50299001
PNG
((A)-(2S)-1-(2-((2-(2,6-dimethylphenoxy)acetamido)m...)
Show SMILES Cc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6/c1-23-10-8-11-24(2)32(23)44-21-30(40)36-22-35(43,18-17-25-12-4-3-5-13-25)34(42)38-19-9-16-28(38)33(41)37-31-27-15-7-6-14-26(27)20-29(31)39/h3-8,10-15,28-29,31,39,43H,9,16-22H2,1-2H3,(H,36,40)(H,37,41)/t28-,29+,31-,35?/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/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
Cathepsin D


(Homo sapiens (Human))		BDBM50298998
PNG
((S)-3-((R)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32+,36-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/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
Cathepsin D


(Homo sapiens (Human))		BDBM50299003
PNG
((R)-3-((R)-2-((2-(2,6-dimethylphenoxy)acetamido)me...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(CCc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C36H43N3O6S/c1-23-11-10-12-24(2)31(23)45-20-29(41)37-21-36(44,18-17-25-13-6-5-7-14-25)34(43)39-22-46-35(3,4)32(39)33(42)38-30-27-16-9-8-15-26(27)19-28(30)40/h5-16,28,30,32,40,44H,17-22H2,1-4H3,(H,37,41)(H,38,42)/t28-,30+,32-,36-/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/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 II


(Plasmodium falciparum)		BDBM50298995
PNG
((R)-3-((S)-2-benzyl-3-(2-(2,6-dimethylphenoxy)acet...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31-,35+/m1/s1
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>2.00E+4n/an/an/an/an/an/an/an/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 II


(Plasmodium falciparum)		BDBM50299001
PNG
((A)-(2S)-1-(2-((2-(2,6-dimethylphenoxy)acetamido)m...)
Show SMILES Cc1cccc(C)c1OCC(=O)NCC(O)(CCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6/c1-23-10-8-11-24(2)32(23)44-21-30(40)36-22-35(43,18-17-25-12-4-3-5-13-25)34(42)38-19-9-16-28(38)33(41)37-31-27-15-7-6-14-26(27)20-29(31)39/h3-8,10-15,28-29,31,39,43H,9,16-22H2,1-2H3,(H,36,40)(H,37,41)/t28-,29+,31-,35?/m0/s1
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>2.00E+4n/an/an/an/an/an/an/an/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 II


(Plasmodium falciparum)		BDBM50298996
PNG
((R)-3-((R)-2-benzyl-3-(2-(2,6-dimethylphenoxy)acet...)
Show SMILES Cc1cccc(C)c1OCC(=O)NC[C@](O)(Cc1ccccc1)C(=O)N1CSC(C)(C)[C@H]1C(=O)N[C@@H]1[C@H](O)Cc2ccccc12 |r|
Show InChI InChI=1S/C35H41N3O6S/c1-22-11-10-12-23(2)30(22)44-19-28(40)36-20-35(43,18-24-13-6-5-7-14-24)33(42)38-21-45-34(3,4)31(38)32(41)37-29-26-16-9-8-15-25(26)17-27(29)39/h5-16,27,29,31,39,43H,17-21H2,1-4H3,(H,36,40)(H,37,41)/t27-,29+,31-,35-/m1/s1
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>2.00E+4n/an/an/an/an/an/an/an/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 II


(Plasmodium falciparum)		BDBM580
PNG
((4R)-3-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2-methylph...)
Show SMILES Cc1ccccc1CNC(=O)[C@H]1N(CSC1(C)C)C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(O)c1C |r|
Show InChI InChI=1S/C32H37N3O5S/c1-20-11-8-9-14-23(20)18-33-30(39)28-32(3,4)41-19-35(28)31(40)27(37)25(17-22-12-6-5-7-13-22)34-29(38)24-15-10-16-26(36)21(24)2/h5-16,25,27-28,36-37H,17-19H2,1-4H3,(H,33,39)(H,34,38)/t25-,27-,28+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

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 II


(Plasmodium falciparum)		BDBM50209559
PNG
((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
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n/an/a 39n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2

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)		BDBM50209559
PNG
((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
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n/an/a 280n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 1

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		3D
3D Structure (crystal)
Plasmepsin III


(Plasmodium falciparum)		BDBM50209559
PNG
((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
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n/an/a 690n/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum histo-aspartyl protease

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		3D
3D Structure (crystal)
* indicates data uncertainty>20%