BindingDB logo
myBDB logout

10 molecules are shown

Compile data set for download or QSAR
Wt: 710.4
BDBM8001
Wt: 669.6
BDBM8089
Wt: 722.6
BDBM8091
Wt: 666.8
BDBM8098
Wt: 636.7
BDBM8112
Wt: 599.5
BDBM8085
Wt: 637.7
BDBM8030
Wt: 747.4
BDBM50173742
Wt: 734.4
BDBM50173739
Wt: 631.7
BDBM50209559

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 39 hits for monomerid = 8001,8089,8091,8098,8112,8085,8030,50173742,50173739,50209559   
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 2


(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
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
0.5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 20: 4836-9 (2010)


Article DOI: 10.1016/j.bmcl.2010.06.099
BindingDB Entry DOI: 10.7270/Q2F18ZXQ
More data for this
Ligand-Target Pair
Plasmepsin 2


(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
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
0.5n/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
Plasmepsin 2


(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
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
0.5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem 16: 10049-60 (2008)


Article DOI: 10.1016/j.bmc.2008.10.011
BindingDB Entry DOI: 10.7270/Q2G160PJ
More data for this
Ligand-Target Pair
Plasmepsin 2


(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
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
0.5n/an/an/an/an/an/an/an/a



Kyoto Pharmaceutical University

Curated by ChEMBL


Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2


Bioorg Med Chem Lett 17: 3048-52 (2007)


Article DOI: 10.1016/j.bmcl.2007.03.052
BindingDB Entry DOI: 10.7270/Q2J102VZ
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
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
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 I


(Plasmodium falciparum)
BDBM8098
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...)
Show SMILES COc1cccc(C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(cc2)-c2ccccc2)C(N)=O)c1OC
Show InChI InChI=1S/C39H46N4O6/c1-25(2)35(43-38(46)30-16-11-17-34(48-3)36(30)49-4)39(47)42-31(22-26-12-7-5-8-13-26)33(44)24-41-32(37(40)45)23-27-18-20-29(21-19-27)28-14-9-6-10-15-28/h5-21,25,31-33,35,41,44H,22-24H2,1-4H3,(H2,40,45)(H,42,47)(H,43,46)/t31-,32-,33-,35-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
24n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin I


(Plasmodium falciparum)
BDBM8001
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-bromoprop-2-en-1-yl...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C30H34Br2N2O8/c31-11-5-13-41-27(29(39)33-23-19-9-3-1-7-17(19)15-21(23)35)25(37)26(38)28(42-14-6-12-32)30(40)34-24-20-10-4-2-8-18(20)16-22(24)36/h1-12,21-28,35-38H,13-16H2,(H,33,39)(H,34,40)/b11-5+,12-6+/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
27n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin I


(Plasmodium falciparum)
BDBM8001
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-bromoprop-2-en-1-yl...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C30H34Br2N2O8/c31-11-5-13-41-27(29(39)33-23-19-9-3-1-7-17(19)15-21(23)35)25(37)26(38)28(42-14-6-12-32)30(40)34-24-20-10-4-2-8-18(20)16-22(24)36/h1-12,21-28,35-38H,13-16H2,(H,33,39)(H,34,40)/b11-5+,12-6+/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
27n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant against plasmepsin 1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate


J Med Chem 48: 6090-106 (2005)


Article DOI: 10.1021/jm050463l
BindingDB Entry DOI: 10.7270/Q2Z037QR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM8001
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-bromoprop-2-en-1-yl...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C30H34Br2N2O8/c31-11-5-13-41-27(29(39)33-23-19-9-3-1-7-17(19)15-21(23)35)25(37)26(38)28(42-14-6-12-32)30(40)34-24-20-10-4-2-8-18(20)16-22(24)36/h1-12,21-28,35-38H,13-16H2,(H,33,39)(H,34,40)/b11-5+,12-6+/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
47n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant against plasmepsin 2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate


J Med Chem 48: 6090-106 (2005)


Article DOI: 10.1021/jm050463l
BindingDB Entry DOI: 10.7270/Q2Z037QR
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8001
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-bromoprop-2-en-1-yl...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C30H34Br2N2O8/c31-11-5-13-41-27(29(39)33-23-19-9-3-1-7-17(19)15-21(23)35)25(37)26(38)28(42-14-6-12-32)30(40)34-24-20-10-4-2-8-18(20)16-22(24)36/h1-12,21-28,35-38H,13-16H2,(H,33,39)(H,34,40)/b11-5+,12-6+/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
47 -9.89n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM8112
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-[4-(1-benzofuran-2-yl)p...)
Show SMILES CC(C)[C@H](NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1cc2ccccc2o1)C(N)=O
Show InChI InChI=1S/C37H40N4O6/c1-23(2)34(41-36(44)28-16-17-46-22-28)37(45)40-29(18-24-8-4-3-5-9-24)31(42)21-39-30(35(38)43)19-25-12-14-26(15-13-25)33-20-27-10-6-7-11-32(27)47-33/h3-17,20,22-23,29-31,34,39,42H,18-19,21H2,1-2H3,(H2,38,43)(H,40,45)(H,41,44)/t29-,30-,31-,34-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
54n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin I


(Plasmodium falciparum)
BDBM8091
PNG
((2E)-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-2-(4-bromophenyl...)
Show SMILES CCOc1cccc(NC(=O)\C=C\C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(Br)cc2)C(N)=O)c1
Show InChI InChI=1S/C36H44BrN5O6/c1-4-48-28-12-8-11-27(21-28)40-32(44)17-18-33(45)42-34(23(2)3)36(47)41-29(19-24-9-6-5-7-10-24)31(43)22-39-30(35(38)46)20-25-13-15-26(37)16-14-25/h5-18,21,23,29-31,34,39,43H,4,19-20,22H2,1-3H3,(H2,38,46)(H,40,44)(H,41,47)(H,42,45)/b18-17+/t29-,30-,31-,34-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
63n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM8112
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-[4-(1-benzofuran-2-yl)p...)
Show SMILES CC(C)[C@H](NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1cc2ccccc2o1)C(N)=O
Show InChI InChI=1S/C37H40N4O6/c1-23(2)34(41-36(44)28-16-17-46-22-28)37(45)40-29(18-24-8-4-3-5-9-24)31(42)21-39-30(35(38)43)19-25-12-14-26(15-13-25)33-20-27-10-6-7-11-32(27)47-33/h3-17,20,22-23,29-31,34,39,42H,18-19,21H2,1-2H3,(H2,38,43)(H,40,45)(H,41,44)/t29-,30-,31-,34-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
110n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8098
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...)
Show SMILES COc1cccc(C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(cc2)-c2ccccc2)C(N)=O)c1OC
Show InChI InChI=1S/C39H46N4O6/c1-25(2)35(43-38(46)30-16-11-17-34(48-3)36(30)49-4)39(47)42-31(22-26-12-7-5-8-13-26)33(44)24-41-32(37(40)45)23-27-18-20-29(21-19-27)28-14-9-6-10-15-28/h5-21,25,31-33,35,41,44H,22-24H2,1-4H3,(H2,40,45)(H,42,47)(H,43,46)/t31-,32-,33-,35-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
110 -9.39n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin I


(Plasmodium falciparum)
BDBM8089
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES COc1cccc(C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(Br)cc2)C(N)=O)c1OC
Show InChI InChI=1S/C33H41BrN4O6/c1-20(2)29(38-32(41)24-11-8-12-28(43-3)30(24)44-4)33(42)37-25(17-21-9-6-5-7-10-21)27(39)19-36-26(31(35)40)18-22-13-15-23(34)16-14-22/h5-16,20,25-27,29,36,39H,17-19H2,1-4H3,(H2,35,40)(H,37,42)(H,38,41)/t25-,26-,27-,29-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
180n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin I


(Plasmodium falciparum)
BDBM8085
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES CC(C)[C@H](NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
Show InChI InChI=1S/C29H35BrN4O5/c1-18(2)26(34-28(37)21-12-13-39-17-21)29(38)33-23(14-19-6-4-3-5-7-19)25(35)16-32-24(27(31)36)15-20-8-10-22(30)11-9-20/h3-13,17-18,23-26,32,35H,14-16H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37)/t23-,24-,25-,26-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
200n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin D


(Homo sapiens (human))
BDBM8098
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-(4-phenylph...)
Show SMILES COc1cccc(C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(cc2)-c2ccccc2)C(N)=O)c1OC
Show InChI InChI=1S/C39H46N4O6/c1-25(2)35(43-38(46)30-16-11-17-34(48-3)36(30)49-4)39(47)42-31(22-26-12-7-5-8-13-26)33(44)24-41-32(37(40)45)23-27-18-20-29(21-19-27)28-14-9-6-10-15-28/h5-21,25,31-33,35,41,44H,22-24H2,1-4H3,(H2,40,45)(H,42,47)(H,43,46)/t31-,32-,33-,35-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
570n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50173742
PNG
((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...)
Show SMILES CN1CCN(CCC(=O)NNC(=O)[C@H](OC\C=C\Br)[C@H](O)[C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)CC1
Show InChI InChI=1S/C29H41Br2N5O8/c1-35-12-14-36(15-13-35)11-8-22(38)33-34-29(42)27(44-17-5-10-31)25(40)24(39)26(43-16-4-9-30)28(41)32-23-20-7-3-2-6-19(20)18-21(23)37/h2-7,9-10,21,23-27,37,39-40H,8,11-18H2,1H3,(H,32,41)(H,33,38)(H,34,42)/b9-4+,10-5+/t21-,23+,24-,25-,26-,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
586n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant against plasmepsin 2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate


J Med Chem 48: 6090-106 (2005)


Article DOI: 10.1021/jm050463l
BindingDB Entry DOI: 10.7270/Q2Z037QR
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8091
PNG
((2E)-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-2-(4-bromophenyl...)
Show SMILES CCOc1cccc(NC(=O)\C=C\C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(Br)cc2)C(N)=O)c1
Show InChI InChI=1S/C36H44BrN5O6/c1-4-48-28-12-8-11-27(21-28)40-32(44)17-18-33(45)42-34(23(2)3)36(47)41-29(19-24-9-6-5-7-10-24)31(43)22-39-30(35(38)46)20-25-13-15-26(37)16-14-25/h5-18,21,23,29-31,34,39,43H,4,19-20,22H2,1-3H3,(H2,38,46)(H,40,44)(H,41,47)(H,42,45)/b18-17+/t29-,30-,31-,34-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
690 -8.31n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8089
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES COc1cccc(C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(Br)cc2)C(N)=O)c1OC
Show InChI InChI=1S/C33H41BrN4O6/c1-20(2)29(38-32(41)24-11-8-12-28(43-3)30(24)44-4)33(42)37-25(17-21-9-6-5-7-10-21)27(39)19-36-26(31(35)40)18-22-13-15-23(34)16-14-22/h5-16,20,25-27,29,36,39H,17-19H2,1-4H3,(H2,35,40)(H,37,42)(H,38,41)/t25-,26-,27-,29-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
810 -8.22n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin I


(Plasmodium falciparum)
BDBM50173742
PNG
((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...)
Show SMILES CN1CCN(CCC(=O)NNC(=O)[C@H](OC\C=C\Br)[C@H](O)[C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)CC1
Show InChI InChI=1S/C29H41Br2N5O8/c1-35-12-14-36(15-13-35)11-8-22(38)33-34-29(42)27(44-17-5-10-31)25(40)24(39)26(43-16-4-9-30)28(41)32-23-20-7-3-2-6-19(20)18-21(23)37/h2-7,9-10,21,23-27,37,39-40H,8,11-18H2,1H3,(H,32,41)(H,33,38)(H,34,42)/b9-4+,10-5+/t21-,23+,24-,25-,26-,27-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.09E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant against plasmepsin 1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate


J Med Chem 48: 6090-106 (2005)


Article DOI: 10.1021/jm050463l
BindingDB Entry DOI: 10.7270/Q2Z037QR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin D


(Homo sapiens (human))
BDBM8112
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-[4-(1-benzofuran-2-yl)p...)
Show SMILES CC(C)[C@H](NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(cc1)-c1cc2ccccc2o1)C(N)=O
Show InChI InChI=1S/C37H40N4O6/c1-23(2)34(41-36(44)28-16-17-46-22-28)37(45)40-29(18-24-8-4-3-5-9-24)31(42)21-39-30(35(38)43)19-25-12-14-26(15-13-25)33-20-27-10-6-7-11-32(27)47-33/h3-17,20,22-23,29-31,34,39,42H,18-19,21H2,1-2H3,(H2,38,43)(H,40,45)(H,41,44)/t29-,30-,31-,34-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.10E+3n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM8085
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES CC(C)[C@H](NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
Show InChI InChI=1S/C29H35BrN4O5/c1-18(2)26(34-28(37)21-12-13-39-17-21)29(38)33-23(14-19-6-4-3-5-7-19)25(35)16-32-24(27(31)36)15-20-8-10-22(30)11-9-20/h3-13,17-18,23-26,32,35H,14-16H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37)/t23-,24-,25-,26-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.20E+3 -7.99n/an/an/an/an/a4.522



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Plasmepsin 2


(Plasmodium falciparum)
BDBM50173739
PNG
((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)NNC(=O)CCN1CCOCC1
Show InChI InChI=1S/C28H38Br2N4O9/c29-8-3-13-42-25(27(39)31-22-19-6-2-1-5-18(19)17-20(22)35)23(37)24(38)26(43-14-4-9-30)28(40)33-32-21(36)7-10-34-11-15-41-16-12-34/h1-6,8-9,20,22-26,35,37-38H,7,10-17H2,(H,31,39)(H,32,36)(H,33,40)/b8-3+,9-4+/t20-,22+,23-,24-,25-,26-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.30E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant against plasmepsin 2 of Plasmodium falciparum 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate


J Med Chem 48: 6090-106 (2005)


Article DOI: 10.1021/jm050463l
BindingDB Entry DOI: 10.7270/Q2Z037QR
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM8030
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-[3-(2-metho...)
Show SMILES COc1ccccc1-c1cccc(C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O)c1
Show InChI InChI=1S/C37H43N5O5/c1-24(2)34(42-36(45)29-17-9-10-19-39-29)37(46)41-30(21-25-12-5-4-6-13-25)32(43)23-40-31(35(38)44)22-26-14-11-15-27(20-26)28-16-7-8-18-33(28)47-3/h4-20,24,30-32,34,40,43H,21-23H2,1-3H3,(H2,38,44)(H,41,46)(H,42,45)/t30-,31-,32-,34-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.30E+3n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 46: 734-46 (2003)


Article DOI: 10.1021/jm020951i
BindingDB Entry DOI: 10.7270/Q2N29V56
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Plasmepsin 2


(Plasmodium falciparum)
BDBM8030
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-[3-(2-metho...)
Show SMILES COc1ccccc1-c1cccc(C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O)c1
Show InChI InChI=1S/C37H43N5O5/c1-24(2)34(42-36(45)29-17-9-10-19-39-29)37(46)41-30(21-25-12-5-4-6-13-25)32(43)23-40-31(35(38)44)22-26-14-11-15-27(20-26)28-16-7-8-18-33(28)47-3/h4-20,24,30-32,34,40,43H,21-23H2,1-3H3,(H2,38,44)(H,41,46)(H,42,45)/t30-,31-,32-,34-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
1.43E+3n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 46: 734-46 (2003)


Article DOI: 10.1021/jm020951i
BindingDB Entry DOI: 10.7270/Q2N29V56
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
BDBM50173739
PNG
((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)NNC(=O)CCN1CCOCC1
Show InChI InChI=1S/C28H38Br2N4O9/c29-8-3-13-42-25(27(39)31-22-19-6-2-1-5-18(19)17-20(22)35)23(37)24(38)26(43-14-4-9-30)28(40)33-32-21(36)7-10-34-11-15-41-16-12-34/h1-6,8-9,20,22-26,35,37-38H,7,10-17H2,(H,31,39)(H,32,36)(H,33,40)/b8-3+,9-4+/t20-,22+,23-,24-,25-,26-/m1/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
2.00E+3n/an/an/an/an/an/an/an/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant against plasmepsin 1 of Plasmodium falciparum, 10 min using 3 uM of DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-Pro-EDANS as substrate


J Med Chem 48: 6090-106 (2005)


Article DOI: 10.1021/jm050463l
BindingDB Entry DOI: 10.7270/Q2Z037QR
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
Cathepsin D


(Homo sapiens (human))
BDBM8001
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-bromoprop-2-en-1-yl...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C30H34Br2N2O8/c31-11-5-13-41-27(29(39)33-23-19-9-3-1-7-17(19)15-21(23)35)25(37)26(38)28(42-14-6-12-32)30(40)34-24-20-10-4-2-8-18(20)16-22(24)36/h1-12,21-28,35-38H,13-16H2,(H,33,39)(H,34,40)/b11-5+,12-6+/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>2.00E+3n/an/an/an/an/an/a4.5n/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-...


J Med Chem 48: 6090-106 (2005)


Article DOI: 10.1021/jm050463l
BindingDB Entry DOI: 10.7270/Q2Z037QR
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM8001
PNG
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-bromoprop-2-en-1-yl...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C30H34Br2N2O8/c31-11-5-13-41-27(29(39)33-23-19-9-3-1-7-17(19)15-21(23)35)25(37)26(38)28(42-14-6-12-32)30(40)34-24-20-10-4-2-8-18(20)16-22(24)36/h1-12,21-28,35-38H,13-16H2,(H,33,39)(H,34,40)/b11-5+,12-6+/t21-,22-,23+,24+,25-,26-,27-,28-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>2.00E+3n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 47: 110-22 (2004)


Article DOI: 10.1021/jm030933g
BindingDB Entry DOI: 10.7270/Q2RV0KX6
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM8030
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-1-carbamoyl-2-[3-(2-metho...)
Show SMILES COc1ccccc1-c1cccc(C[C@H](NC[C@H](O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)c2ccccn2)C(C)C)C(N)=O)c1
Show InChI InChI=1S/C37H43N5O5/c1-24(2)34(42-36(45)29-17-9-10-19-39-29)37(46)41-30(21-25-12-5-4-6-13-25)32(43)23-40-31(35(38)44)22-26-14-11-15-27(20-26)28-16-7-8-18-33(28)47-3/h4-20,24,30-32,34,40,43H,21-23H2,1-3H3,(H2,38,44)(H,41,46)(H,42,45)/t30-,31-,32-,34-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
>2.00E+3n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Med Chem 46: 734-46 (2003)


Article DOI: 10.1021/jm020951i
BindingDB Entry DOI: 10.7270/Q2N29V56
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM8089
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES COc1cccc(C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(Br)cc2)C(N)=O)c1OC
Show InChI InChI=1S/C33H41BrN4O6/c1-20(2)29(38-32(41)24-11-8-12-28(43-3)30(24)44-4)33(42)37-25(17-21-9-6-5-7-10-21)27(39)19-36-26(31(35)40)18-22-13-15-23(34)16-14-22/h5-16,20,25-27,29,36,39H,17-19H2,1-4H3,(H2,35,40)(H,37,42)(H,38,41)/t25-,26-,27-,29-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
>2.90E+3n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM8085
PNG
((2S)-N-[(2S,3S)-4-{[(1S)-2-(4-bromophenyl)-1-carba...)
Show SMILES CC(C)[C@H](NC(=O)c1ccoc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN[C@@H](Cc1ccc(Br)cc1)C(N)=O
Show InChI InChI=1S/C29H35BrN4O5/c1-18(2)26(34-28(37)21-12-13-39-17-21)29(38)33-23(14-19-6-4-3-5-7-19)25(35)16-32-24(27(31)36)15-20-8-10-22(30)11-9-20/h3-13,17-18,23-26,32,35H,14-16H2,1-2H3,(H2,31,36)(H,33,38)(H,34,37)/t23-,24-,25-,26-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem

Similars

Article
PubMed
>2.90E+3n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM8091
PNG
((2E)-N-[(1S)-1-{[(2S,3S)-4-{[(1S)-2-(4-bromophenyl...)
Show SMILES CCOc1cccc(NC(=O)\C=C\C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN[C@@H](Cc2ccc(Br)cc2)C(N)=O)c1
Show InChI InChI=1S/C36H44BrN5O6/c1-4-48-28-12-8-11-27(21-28)40-32(44)17-18-33(45)42-34(23(2)3)36(47)41-29(19-24-9-6-5-7-10-24)31(43)22-39-30(35(38)46)20-25-13-15-26(37)16-14-25/h5-18,21,23,29-31,34,39,43H,4,19-20,22H2,1-3H3,(H2,38,46)(H,40,44)(H,41,47)(H,42,45)/b18-17+/t29-,30-,31-,34-/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
>2.90E+3n/an/an/an/an/an/an/an/a



Uppsala University



Assay Description
Enzyme activities were assayed by monitoring the hydrolysis of substrate in the presence or absence of inhibitor compounds. The hydrolysis was record...


J Comb Chem 5: 456-64 (2003)


Article DOI: 10.1021/cc0301014
BindingDB Entry DOI: 10.7270/Q27S7KZZ
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50173739
PNG
((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...)
Show SMILES O[C@H]([C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)[C@@H](OC\C=C\Br)C(=O)NNC(=O)CCN1CCOCC1
Show InChI InChI=1S/C28H38Br2N4O9/c29-8-3-13-42-25(27(39)31-22-19-6-2-1-5-18(19)17-20(22)35)23(37)24(38)26(43-14-4-9-30)28(40)33-32-21(36)7-10-34-11-15-41-16-12-34/h1-6,8-9,20,22-26,35,37-38H,7,10-17H2,(H,31,39)(H,32,36)(H,33,40)/b8-3+,9-4+/t20-,22+,23-,24-,25-,26-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>6.00E+3n/an/an/an/an/an/a4.5n/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-...


J Med Chem 48: 6090-106 (2005)


Article DOI: 10.1021/jm050463l
BindingDB Entry DOI: 10.7270/Q2Z037QR
More data for this
Ligand-Target Pair
Cathepsin D


(Homo sapiens (human))
BDBM50173742
PNG
((2R,3R,4R,5R)-2,5-Bis-((E)-3-bromo-allyloxy)-3,4-d...)
Show SMILES CN1CCN(CCC(=O)NNC(=O)[C@H](OC\C=C\Br)[C@H](O)[C@@H](O)[C@@H](OC\C=C\Br)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)CC1
Show InChI InChI=1S/C29H41Br2N5O8/c1-35-12-14-36(15-13-35)11-8-22(38)33-34-29(42)27(44-17-5-10-31)25(40)24(39)26(43-16-4-9-30)28(41)32-23-20-7-3-2-6-19(20)18-21(23)37/h2-7,9-10,21,23-27,37,39-40H,8,11-18H2,1H3,(H,32,41)(H,33,38)(H,34,42)/b9-4+,10-5+/t21-,23+,24-,25-,26-,27-/m1/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem

Similars

Article
PubMed
>6.00E+3n/an/an/an/an/an/a4.5n/a



Uppsala University

Curated by ChEMBL


Assay Description
Inhibition constant against pro-cathepsin D (50 ng/mL) of human liver upon incubation at pH 4.5 for 10 min using DABCYL-Glu-Arg-Nle-Phe-Le u-Ser-Phe-...


J Med Chem 48: 6090-106 (2005)


Article DOI: 10.1021/jm050463l
BindingDB Entry DOI: 10.7270/Q2Z037QR
More data for this
Ligand-Target Pair
Plasmepsin I


(Plasmodium falciparum)
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
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

MMDB
PDB
Article
PubMed
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)
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
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
PDB
MMDB

NCI pathway
Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
n/an/an/a 22n/an/an/an/an/a



Novartis Institutes for Biomedical Research

Curated by ChEMBL


Assay Description
Inhibition of cathepsin D (unknown origin)


Bioorg Med Chem Lett 23: 5992-6000 (2013)


Article DOI: 10.1016/j.bmcl.2013.08.030
BindingDB Entry DOI: 10.7270/Q21C1ZB5
More data for this
Ligand-Target Pair
HAP protein (Putative aspartic proteinase)


(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
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
PDB
MMDB

KEGG

B.MOAD
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

PDB
Article
PubMed
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)
Plasmepsin 2


(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
Show InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)36-26(17-23-13-6-5-7-14-23)30(41)34(43)38-20-45-35(3,4)32(38)33(42)37-29-25-16-9-8-15-24(25)18-27(29)39/h5-16,26-27,29-30,32,39,41H,17-20H2,1-4H3,(H,36,40)(H,37,42)/t26-,27+,29-,30-,32+/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
MMDB
PC cid
PC sid
PDB
UniChem

Similars

Article
PubMed
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