Found 327 hits with Last Name = 'freitas' and Initial = 'rf' Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Plasmepsin II
(Plasmodium falciparum) | BDBM50001073
(CHEMBL3236067)Show SMILES Cc1cc(NC(=O)CCCCN)cc(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/C40H51N5O7S/c1-24-18-28(42-32(47)16-10-11-17-41)19-25(2)36(24)52-22-33(48)43-30(20-26-12-6-5-7-13-26)35(49)39(51)45-23-53-40(3,4)37(45)38(50)44-34-29-15-9-8-14-27(29)21-31(34)46/h5-9,12-15,18-19,30-31,34-35,37,46,49H,10-11,16-17,20-23,41H2,1-4H3,(H,42,47)(H,43,48)(H,44,50)/t30-,31+,34-,35-,37+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 |
Bioorg Med Chem Lett 24: 1698-701 (2014)
Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108847
(CHEMBL162474 | benzyl (S)-4-methyl-1-oxo-1-((S)-3-...)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1 Show InChI InChI=1S/C33H40N2O4S/c1-25(2)21-30(35-33(38)39-23-28-17-10-5-11-18-28)32(37)34-29(22-27-15-8-4-9-16-27)31(36)24-40-20-12-19-26-13-6-3-7-14-26/h3-11,13-18,25,29-30H,12,19-24H2,1-2H3,(H,34,37)(H,35,38)/t29-,30-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50001072
(CHEMBL3236066)Show SMILES Cc1cc(NC(=O)CCCN)cc(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/C39H49N5O7S/c1-23-17-27(41-31(46)15-10-16-40)18-24(2)35(23)51-21-32(47)42-29(19-25-11-6-5-7-12-25)34(48)38(50)44-22-52-39(3,4)36(44)37(49)43-33-28-14-9-8-13-26(28)20-30(33)45/h5-9,11-14,17-18,29-30,33-34,36,45,48H,10,15-16,19-22,40H2,1-4H3,(H,41,46)(H,42,47)(H,43,49)/t29-,30+,33-,34-,36+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.10 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 |
Bioorg Med Chem Lett 24: 1698-701 (2014)
Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50001070
(CHEMBL3236064)Show SMILES Cc1cc(NC(=O)CN)cc(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/C37H45N5O7S/c1-21-14-25(39-29(44)18-38)15-22(2)33(21)49-19-30(45)40-27(16-23-10-6-5-7-11-23)32(46)36(48)42-20-50-37(3,4)34(42)35(47)41-31-26-13-9-8-12-24(26)17-28(31)43/h5-15,27-28,31-32,34,43,46H,16-20,38H2,1-4H3,(H,39,44)(H,40,45)(H,41,47)/t27-,28+,31-,32-,34+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 |
Bioorg Med Chem Lett 24: 1698-701 (2014)
Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108857
(CHEMBL160000 | [1-(1-Benzyl-3-tert-butylsulfanyl-2...)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C Show InChI InChI=1S/C28H38N2O4S/c1-20(2)16-24(30-27(33)34-18-22-14-10-7-11-15-22)26(32)29-23(17-21-12-8-6-9-13-21)25(31)19-35-28(3,4)5/h6-15,20,23-24H,16-19H2,1-5H3,(H,29,32)(H,30,33)/t23-,24-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50001069
(CHEMBL3236063)Show SMILES Cc1cc(NCc2ccnc3ccccc23)cc(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/C45H49N5O6S/c1-27-20-32(47-24-31-18-19-46-35-17-11-10-15-33(31)35)21-28(2)41(27)56-25-38(52)48-36(22-29-12-6-5-7-13-29)40(53)44(55)50-26-57-45(3,4)42(50)43(54)49-39-34-16-9-8-14-30(34)23-37(39)51/h5-21,36-37,39-40,42,47,51,53H,22-26H2,1-4H3,(H,48,52)(H,49,54)/t36-,37+,39-,40-,42+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 |
Bioorg Med Chem Lett 24: 1698-701 (2014)
Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108856
(CHEMBL103238 | benzyl (S)-1-oxo-1-((S)-3-oxo-1-phe...)Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1)OCc1ccccc1 Show InChI InChI=1S/C36H38N2O4S/c39-34(27-43-23-13-22-28-14-5-1-6-15-28)32(24-29-16-7-2-8-17-29)37-35(40)33(25-30-18-9-3-10-19-30)38-36(41)42-26-31-20-11-4-12-21-31/h1-12,14-21,32-33H,13,22-27H2,(H,37,40)(H,38,41)/t32-,33-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50001071
(CHEMBL3236065)Show SMILES Cc1cc(NC(=O)CCN)cc(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/C38H47N5O7S/c1-22-16-26(40-30(45)14-15-39)17-23(2)34(22)50-20-31(46)41-28(18-24-10-6-5-7-11-24)33(47)37(49)43-21-51-38(3,4)35(43)36(48)42-32-27-13-9-8-12-25(27)19-29(32)44/h5-13,16-17,28-29,32-33,35,44,47H,14-15,18-21,39H2,1-4H3,(H,40,45)(H,41,46)(H,42,48)/t28-,29+,32-,33-,35+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 |
Bioorg Med Chem Lett 24: 1698-701 (2014)
Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108862
(CHEMBL161651 | [1-(1-Benzyl-3-tert-butylsulfanyl-2...)Show SMILES CC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H36N2O4S/c1-31(2,3)38-22-28(34)26(19-23-13-7-4-8-14-23)32-29(35)27(20-24-15-9-5-10-16-24)33-30(36)37-21-25-17-11-6-12-18-25/h4-18,26-27H,19-22H2,1-3H3,(H,32,35)(H,33,36)/t26-,27-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108840
(3-[3-(2-Benzyloxycarbonylamino-3-phenyl-propionyla...)Show SMILES CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C32H36N2O6S/c1-2-39-30(36)18-19-41-23-29(35)27(20-24-12-6-3-7-13-24)33-31(37)28(21-25-14-8-4-9-15-25)34-32(38)40-22-26-16-10-5-11-17-26/h3-17,27-28H,2,18-23H2,1H3,(H,33,37)(H,34,38)/t27-,28-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108852
(CHEMBL100849 | [(S)-1-((S)-1-Benzyl-2-oxo-3-phenet...)Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCc1ccccc1)OCc1ccccc1 Show InChI InChI=1S/C35H36N2O4S/c38-33(26-42-22-21-27-13-5-1-6-14-27)31(23-28-15-7-2-8-16-28)36-34(39)32(24-29-17-9-3-10-18-29)37-35(40)41-25-30-19-11-4-12-20-30/h1-20,31-32H,21-26H2,(H,36,39)(H,37,40)/t31-,32-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.20 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50001075
(CHEMBL3236069)Show SMILES Cc1cc(NC(=O)CN2CCOCC2)cc(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/C41H51N5O8S/c1-25-18-29(42-33(48)22-45-14-16-53-17-15-45)19-26(2)37(25)54-23-34(49)43-31(20-27-10-6-5-7-11-27)36(50)40(52)46-24-55-41(3,4)38(46)39(51)44-35-30-13-9-8-12-28(30)21-32(35)47/h5-13,18-19,31-32,35-36,38,47,50H,14-17,20-24H2,1-4H3,(H,42,48)(H,43,49)(H,44,51)/t31-,32+,35-,36-,38+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.30 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 |
Bioorg Med Chem Lett 24: 1698-701 (2014)
Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50001067
(CHEMBL3236061)Show SMILES Cc1cccc(CNc2cc(C)c(OCC(=O)N[C@@H](Cc3ccccc3)[C@H](O)C(=O)N3CSC(C)(C)[C@H]3C(=O)N[C@@H]3[C@H](O)Cc4ccccc34)c(C)c2)n1 |r| Show InChI InChI=1S/C42H49N5O6S/c1-25-18-31(43-22-30-16-11-12-27(3)44-30)19-26(2)38(25)53-23-35(49)45-33(20-28-13-7-6-8-14-28)37(50)41(52)47-24-54-42(4,5)39(47)40(51)46-36-32-17-10-9-15-29(32)21-34(36)48/h6-19,33-34,36-37,39,43,48,50H,20-24H2,1-5H3,(H,45,49)(H,46,51)/t33-,34+,36-,37-,39+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.40 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 |
Bioorg Med Chem Lett 24: 1698-701 (2014)
Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108863
(CHEMBL162695 | [1-(1-Benzyl-3-isopropylsulfanyl-2-...)Show SMILES CC(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C30H34N2O4S/c1-22(2)37-21-28(33)26(18-23-12-6-3-7-13-23)31-29(34)27(19-24-14-8-4-9-15-24)32-30(35)36-20-25-16-10-5-11-17-25/h3-17,22,26-27H,18-21H2,1-2H3,(H,31,34)(H,32,35)/t26-,27-/m0/s1 | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.60 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50001068
(CHEMBL3236062)Show SMILES Cc1cc(NCc2c[nH]cn2)cc(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/C39H46N6O6S/c1-23-14-27(41-19-28-18-40-21-42-28)15-24(2)35(23)51-20-32(47)43-30(16-25-10-6-5-7-11-25)34(48)38(50)45-22-52-39(3,4)36(45)37(49)44-33-29-13-9-8-12-26(29)17-31(33)46/h5-15,18,21,30-31,33-34,36,41,46,48H,16-17,19-20,22H2,1-4H3,(H,40,42)(H,43,47)(H,44,49)/t30-,31+,33-,34-,36+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 4.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 |
Bioorg Med Chem Lett 24: 1698-701 (2014)
Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108866
((1-{1-Benzyl-3-[1-(2,2-dimethyl-propyl)-1,3,3-trim...)Show SMILES CC(C)(C)CC(C)(CC(C)(C)C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C39H52N2O4S/c1-37(2,3)27-39(7,28-38(4,5)6)46-26-34(42)32(23-29-17-11-8-12-18-29)40-35(43)33(24-30-19-13-9-14-20-30)41-36(44)45-25-31-21-15-10-16-22-31/h8-22,32-33H,23-28H2,1-7H3,(H,40,43)(H,41,44)/t32-,33-/m0/s1 | PDB
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| CHEMBL
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UniChem
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| Article
PubMed
| 5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50001064
(CHEMBL3236058)Show SMILES Cc1cc(NCCCl)cc(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/C37H45ClN4O6S/c1-22-16-26(39-15-14-38)17-23(2)33(22)48-20-30(44)40-28(18-24-10-6-5-7-11-24)32(45)36(47)42-21-49-37(3,4)34(42)35(46)41-31-27-13-9-8-12-25(27)19-29(31)43/h5-13,16-17,28-29,31-32,34,39,43,45H,14-15,18-21H2,1-4H3,(H,40,44)(H,41,46)/t28-,29+,31-,32-,34+/m0/s1 | PDB
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| Article
PubMed
| 5.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 |
Bioorg Med Chem Lett 24: 1698-701 (2014)
Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50001074
(CHEMBL3236068)Show SMILES Cc1cc(NC(=O)CCCCCN)cc(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/C41H53N5O7S/c1-25-19-29(43-33(48)17-9-6-12-18-42)20-26(2)37(25)53-23-34(49)44-31(21-27-13-7-5-8-14-27)36(50)40(52)46-24-54-41(3,4)38(46)39(51)45-35-30-16-11-10-15-28(30)22-32(35)47/h5,7-8,10-11,13-16,19-20,31-32,35-36,38,47,50H,6,9,12,17-18,21-24,42H2,1-4H3,(H,43,48)(H,44,49)(H,45,51)/t31-,32+,35-,36-,38+/m0/s1 | PDB
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PubMed
| 5.70 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 |
Bioorg Med Chem Lett 24: 1698-701 (2014)
Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108873
(CHEMBL161424 | [1-(1-Benzyl-3-sec-butylsulfanyl-2-...)Show SMILES CCC(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H36N2O4S/c1-3-23(2)38-22-29(34)27(19-24-13-7-4-8-14-24)32-30(35)28(20-25-15-9-5-10-16-25)33-31(36)37-21-26-17-11-6-12-18-26/h4-18,23,27-28H,3,19-22H2,1-2H3,(H,32,35)(H,33,36)/t23?,27-,28-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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PubMed
| 5.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108841
(CHEMBL161508 | [1-(1-Benzyl-3-cyclohexylsulfanyl-2...)Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC1CCCCC1)OCc1ccccc1 Show InChI InChI=1S/C33H38N2O4S/c36-31(24-40-28-19-11-4-12-20-28)29(21-25-13-5-1-6-14-25)34-32(37)30(22-26-15-7-2-8-16-26)35-33(38)39-23-27-17-9-3-10-18-27/h1-3,5-10,13-18,28-30H,4,11-12,19-24H2,(H,34,37)(H,35,38)/t29-,30-/m0/s1 | PDB
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PC sid
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PubMed
| 7.5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50375354
(CHEMBL258808)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)C Show InChI InChI=1S/C27H36N2O4S/c1-19(2)15-24(29-27(32)33-17-22-13-9-6-10-14-22)26(31)28-23(25(30)18-34-20(3)4)16-21-11-7-5-8-12-21/h5-14,19-20,23-24H,15-18H2,1-4H3,(H,28,31)(H,29,32)/t23-,24-/m0/s1 | PDB
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PC sid
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PubMed
| 7.80 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108864
(3-[3-(2-Benzyloxycarbonylamino-4-methyl-pentanoyla...)Show SMILES CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C29H38N2O6S/c1-4-36-27(33)15-16-38-20-26(32)24(18-22-11-7-5-8-12-22)30-28(34)25(17-21(2)3)31-29(35)37-19-23-13-9-6-10-14-23/h5-14,21,24-25H,4,15-20H2,1-3H3,(H,30,34)(H,31,35)/t24-,25-/m0/s1 | PDB
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PubMed
| 8 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108861
(CHEMBL348117 | benzyl (S)-1-oxo-1-((S)-3-oxo-1-phe...)Show SMILES CC(C)(C)CC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C35H44N2O4S/c1-34(2,3)25-35(4,5)42-24-31(38)29(21-26-15-9-6-10-16-26)36-32(39)30(22-27-17-11-7-12-18-27)37-33(40)41-23-28-19-13-8-14-20-28/h6-20,29-30H,21-25H2,1-5H3,(H,36,39)(H,37,40)/t29-,30-/m0/s1 | PDB
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PC sid
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PubMed
| 10.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50001065
(CHEMBL3236059)Show SMILES COC(CNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1)OC |r| Show InChI InChI=1S/C39H50N4O8S/c1-23-16-27(40-20-32(49-5)50-6)17-24(2)35(23)51-21-31(45)41-29(18-25-12-8-7-9-13-25)34(46)38(48)43-22-52-39(3,4)36(43)37(47)42-33-28-15-11-10-14-26(28)19-30(33)44/h7-17,29-30,32-34,36,40,44,46H,18-22H2,1-6H3,(H,41,45)(H,42,47)/t29-,30+,33-,34-,36+/m0/s1 | PDB
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| 11 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 |
Bioorg Med Chem Lett 24: 1698-701 (2014)
Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108868
(CHEMBL351721 | [1-(1-Benzyl-3-methylcarbamoylmethy...)Show SMILES CNC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C30H33N3O5S/c1-31-28(35)21-39-20-27(34)25(17-22-11-5-2-6-12-22)32-29(36)26(18-23-13-7-3-8-14-23)33-30(37)38-19-24-15-9-4-10-16-24/h2-16,25-26H,17-21H2,1H3,(H,31,35)(H,32,36)(H,33,37)/t25-,26-/m0/s1 | PDB
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| Article
PubMed
| 15 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108838
(CHEMBL346190 | benzyl (S)-1-((S)-4-(4-tert-butylbe...)Show SMILES CC(C)(C)c1ccc(CSCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 Show InChI InChI=1S/C38H42N2O4S/c1-38(2,3)32-21-19-31(20-22-32)26-45-27-35(41)33(23-28-13-7-4-8-14-28)39-36(42)34(24-29-15-9-5-10-16-29)40-37(43)44-25-30-17-11-6-12-18-30/h4-22,33-34H,23-27H2,1-3H3,(H,39,42)(H,40,43)/t33-,34-/m0/s1 | PDB
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PubMed
| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50001066
(CHEMBL3236060)Show SMILES CCOP(=O)(CCNc1cc(C)c(OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CSC(C)(C)[C@H]2C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)c(C)c1)OCC |r| Show InChI InChI=1S/C41H55N4O9PS/c1-7-53-55(51,54-8-2)19-18-42-30-20-26(3)37(27(4)21-30)52-24-34(47)43-32(22-28-14-10-9-11-15-28)36(48)40(50)45-25-56-41(5,6)38(45)39(49)44-35-31-17-13-12-16-29(31)23-33(35)46/h9-17,20-21,32-33,35-36,38,42,46,48H,7-8,18-19,22-25H2,1-6H3,(H,43,47)(H,44,49)/t32-,33+,35-,36-,38+/m0/s1 | PDB
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| 22 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Kyoto Pharmaceutical University
Curated by ChEMBL
| Assay Description
Inhibition of Plasmodium falciparum plasmepsin 2 |
Bioorg Med Chem Lett 24: 1698-701 (2014)
Article DOI: 10.1016/j.bmcl.2014.02.051
BindingDB Entry DOI: 10.7270/Q27S7Q8N |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108875
(CHEMBL157806 | benzyl (S)-1-((S)-4-(isopentylthio)...)Show SMILES CC(C)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C32H38N2O4S/c1-24(2)18-19-39-23-30(35)28(20-25-12-6-3-7-13-25)33-31(36)29(21-26-14-8-4-9-15-26)34-32(37)38-22-27-16-10-5-11-17-27/h3-17,24,28-29H,18-23H2,1-2H3,(H,33,36)(H,34,37)/t28-,29-/m0/s1 | PDB
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PubMed
| 30.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108848
(CHEMBL348300 | [3-(2-Benzyloxycarbonylamino-3-phen...)Show SMILES CCOC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H34N2O6S/c1-2-38-29(35)22-40-21-28(34)26(18-23-12-6-3-7-13-23)32-30(36)27(19-24-14-8-4-9-15-24)33-31(37)39-20-25-16-10-5-11-17-25/h3-17,26-27H,2,18-22H2,1H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1 | PDB
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PubMed
| 31.2 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108865
(CHEMBL263133 | benzyl (S)-1-((S)-4-(4-methoxybenzy...)Show SMILES COc1ccc(CSCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 Show InChI InChI=1S/C35H36N2O5S/c1-41-30-19-17-29(18-20-30)24-43-25-33(38)31(21-26-11-5-2-6-12-26)36-34(39)32(22-27-13-7-3-8-14-27)37-35(40)42-23-28-15-9-4-10-16-28/h2-20,31-32H,21-25H2,1H3,(H,36,39)(H,37,40)/t31-,32-/m0/s1 | PDB
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PubMed
| 32.4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108870
(CHEMBL159089 | [1-(1-Benzyl-3-cyclopentylsulfanyl-...)Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC1CCCC1)OCc1ccccc1 Show InChI InChI=1S/C32H36N2O4S/c35-30(23-39-27-18-10-11-19-27)28(20-24-12-4-1-5-13-24)33-31(36)29(21-25-14-6-2-7-15-25)34-32(37)38-22-26-16-8-3-9-17-26/h1-9,12-17,27-29H,10-11,18-23H2,(H,33,36)(H,34,37)/t28-,29-/m0/s1 | PDB
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PubMed
| 34.3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108876
(CHEMBL352896 | benzyl (S)-1-((S)-4-(2-acetamidoeth...)Show SMILES CC(=O)NCCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C31H35N3O5S/c1-23(35)32-17-18-40-22-29(36)27(19-24-11-5-2-6-12-24)33-30(37)28(20-25-13-7-3-8-14-25)34-31(38)39-21-26-15-9-4-10-16-26/h2-16,27-28H,17-22H2,1H3,(H,32,35)(H,33,37)(H,34,38)/t27-,28-/m0/s1 | PDB
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PC sid
UniChem
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PubMed
| 34.3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108844
(2-[3-(2-Benzyloxycarbonylamino-3-phenyl-propionyla...)Show SMILES CCOC(=O)C(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1 Show InChI InChI=1S/C32H36N2O6S/c1-3-39-31(37)23(2)41-22-29(35)27(19-24-13-7-4-8-14-24)33-30(36)28(20-25-15-9-5-10-16-25)34-32(38)40-21-26-17-11-6-12-18-26/h4-18,23,27-28H,3,19-22H2,1-2H3,(H,33,36)(H,34,38)/t23?,27-,28-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 37 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108853
(CHEMBL321988 | [(S)-1-((S)-1-Benzyl-3-benzylsulfan...)Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccccc1)OCc1ccccc1 Show InChI InChI=1S/C34H34N2O4S/c37-32(25-41-24-29-19-11-4-12-20-29)30(21-26-13-5-1-6-14-26)35-33(38)31(22-27-15-7-2-8-16-27)36-34(39)40-23-28-17-9-3-10-18-28/h1-20,30-31H,21-25H2,(H,35,38)(H,36,39)/t30-,31-/m0/s1 | PDB
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 44 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108871
(CHEMBL162250 | Morpholine-4-carboxylic acid [1-(1-...)Show SMILES CC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 Show InChI InChI=1S/C28H37N3O4S/c1-28(2,3)36-20-25(32)23(18-21-10-6-4-7-11-21)29-26(33)24(19-22-12-8-5-9-13-22)30-27(34)31-14-16-35-17-15-31/h4-13,23-24H,14-20H2,1-3H3,(H,29,33)(H,30,34)/t23-,24-/m0/s1 | PDB
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 54.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108872
(3-(3-{2-[(Morpholine-4-carbonyl)-amino]-3-phenyl-p...)Show SMILES CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 Show InChI InChI=1S/C29H37N3O6S/c1-2-38-27(34)13-18-39-21-26(33)24(19-22-9-5-3-6-10-22)30-28(35)25(20-23-11-7-4-8-12-23)31-29(36)32-14-16-37-17-15-32/h3-12,24-25H,2,13-21H2,1H3,(H,30,35)(H,31,36)/t24-,25-/m0/s1 | PDB
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 59.1 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108842
(CHEMBL161116 | Morpholine-4-carboxylic acid [1-(1-...)Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSC(C)(C)C Show InChI InChI=1S/C25H39N3O4S/c1-18(2)15-21(27-24(31)28-11-13-32-14-12-28)23(30)26-20(16-19-9-7-6-8-10-19)22(29)17-33-25(3,4)5/h6-10,18,20-21H,11-17H2,1-5H3,(H,26,30)(H,27,31)/t20-,21-/m0/s1 | PDB
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| CHEMBL
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UniChem
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| Article
PubMed
| 59.7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Sigma non-opioid intracellular receptor 1
(Cavia porcellus (Guinea pig)) | BDBM50194756
(CHEMBL3961701)Show InChI InChI=1S/C15H24N2O/c1-16-9-12-17-10-7-15(8-11-17)18-13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3 | PDB
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| Article
PubMed
| 64 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of [3H]pentazocine from guinea pig sigma1 receptor |
J Med Chem 59: 9124-9139 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01033
BindingDB Entry DOI: 10.7270/Q2028TGJ |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108869
(3-(3-{4-Methyl-2-[(morpholine-4-carbonyl)-amino]-p...)Show SMILES CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1 Show InChI InChI=1S/C26H39N3O6S/c1-4-35-24(31)10-15-36-18-23(30)21(17-20-8-6-5-7-9-20)27-25(32)22(16-19(2)3)28-26(33)29-11-13-34-14-12-29/h5-9,19,21-22H,4,10-18H2,1-3H3,(H,27,32)(H,28,33)/t21-,22-/m0/s1 | PDB
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| CHEMBL
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PC sid
UniChem
Similars
| Article
PubMed
| 69.6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108859
(CHEMBL350888 | benzyl (S)-1-((S)-4-(4-chlorobenzyl...)Show SMILES Clc1ccc(CSCC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1 Show InChI InChI=1S/C34H33ClN2O4S/c35-29-18-16-28(17-19-29)23-42-24-32(38)30(20-25-10-4-1-5-11-25)36-33(39)31(21-26-12-6-2-7-13-26)37-34(40)41-22-27-14-8-3-9-15-27/h1-19,30-31H,20-24H2,(H,36,39)(H,37,40)/t30-,31-/m0/s1 | PDB
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| CHEMBL
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PC sid
UniChem
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| Article
PubMed
| 82.7 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Histamine H3 receptor
(Homo sapiens (Human)) | BDBM50194756
(CHEMBL3961701)Show InChI InChI=1S/C15H24N2O/c1-16-9-12-17-10-7-15(8-11-17)18-13-14-5-3-2-4-6-14/h2-6,15-16H,7-13H2,1H3 | PDB
Reactome pathway
KEGG
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| Article
PubMed
| 87 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Icahn School of Medicine at Mount Sinai
Curated by ChEMBL
| Assay Description
Displacement of [3H]alpha-methylhistamine from human histamine H3 receptor expressed HEK Flp-In cell membranes |
J Med Chem 59: 9124-9139 (2016)
Article DOI: 10.1021/acs.jmedchem.6b01033
BindingDB Entry DOI: 10.7270/Q2028TGJ |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108851
(CHEMBL159247 | Morpholine-4-carboxylic acid {1-[1-...)Show SMILES CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCCCc1ccccc1 Show InChI InChI=1S/C30H41N3O4S/c1-23(2)20-27(32-30(36)33-15-17-37-18-16-33)29(35)31-26(21-25-12-7-4-8-13-25)28(34)22-38-19-9-14-24-10-5-3-6-11-24/h3-8,10-13,23,26-27H,9,14-22H2,1-2H3,(H,31,35)(H,32,36)/t26-,27-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
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| Article
PubMed
| 131 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Cruzipain
(Trypanosoma cruzi) | BDBM50108843
(CHEMBL350102 | Morpholine-4-carboxylic acid {1-[1-...)Show SMILES O=C(CSCCCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1 Show InChI InChI=1S/C33H39N3O4S/c37-31(25-41-22-10-17-26-11-4-1-5-12-26)29(23-27-13-6-2-7-14-27)34-32(38)30(24-28-15-8-3-9-16-28)35-33(39)36-18-20-40-21-19-36/h1-9,11-16,29-30H,10,17-25H2,(H,34,38)(H,35,39)/t29-,30-/m0/s1 | PDB
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 216 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade de S£o Paulo
Curated by ChEMBL
| Assay Description
Inhibition of Trypanosoma cruzi cruzain |
Bioorg Med Chem 16: 838-53 (2008)
Article DOI: 10.1016/j.bmc.2007.10.048
BindingDB Entry DOI: 10.7270/Q2H70GPF |
More data for this
Ligand-Target Pair | |
Kallikrein-5 [D153N]
(Homo sapiens (Human)) | BDBM50446220
(CHEMBL3109164)Show SMILES O=C(O[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)OCc1ccccc1)[C@H]1CCCN1C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C26H29NO7/c28-25(20-12-7-13-27(20)26(29)33-15-19-10-5-2-6-11-19)34-22-17-32-23-21(16-31-24(22)23)30-14-18-8-3-1-4-9-18/h1-6,8-11,20-24H,7,12-17H2/t20-,21-,22-,23-,24-/m1/s1 | PDB
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KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 300 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade Federal do ABC
Curated by ChEMBL
| Assay Description
Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated ... |
ACS Med Chem Lett 5: 128-32 (2014)
Article DOI: 10.1021/ml4003698
BindingDB Entry DOI: 10.7270/Q2W37XSV |
More data for this
Ligand-Target Pair | |
Kallikrein-5 [D153N]
(Homo sapiens (Human)) | BDBM50446221
(CHEMBL3109163)Show SMILES O=C(O[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1 |r| Show InChI InChI=1S/C35H38N2O8/c38-33(28-17-10-18-37(28)35(40)44-21-26-15-8-3-9-16-26)36-27(19-24-11-4-1-5-12-24)34(39)45-30-23-43-31-29(22-42-32(30)31)41-20-25-13-6-2-7-14-25/h1-9,11-16,27-32H,10,17-23H2,(H,36,38)/t27-,28-,29+,30+,31+,32+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 400 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade Federal do ABC
Curated by ChEMBL
| Assay Description
Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated ... |
ACS Med Chem Lett 5: 128-32 (2014)
Article DOI: 10.1021/ml4003698
BindingDB Entry DOI: 10.7270/Q2W37XSV |
More data for this
Ligand-Target Pair | |
Kallikrein-5 [D153N]
(Homo sapiens (Human)) | BDBM50446218
(CHEMBL3109166)Show SMILES CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)OCc1ccccc1 |r| Show InChI InChI=1S/C29H35NO9/c1-29(2,3)39-28(33)30-21(14-24(31)35-16-20-12-8-5-9-13-20)27(32)38-23-18-37-25-22(17-36-26(23)25)34-15-19-10-6-4-7-11-19/h4-13,21-23,25-26H,14-18H2,1-3H3,(H,30,33)/t21-,22+,23+,25+,26+/m0/s1 | PDB
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KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
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| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 600 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade Federal do ABC
Curated by ChEMBL
| Assay Description
Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated ... |
ACS Med Chem Lett 5: 128-32 (2014)
Article DOI: 10.1021/ml4003698
BindingDB Entry DOI: 10.7270/Q2W37XSV |
More data for this
Ligand-Target Pair | |
Kallikrein-5 [D153N]
(Homo sapiens (Human)) | BDBM50446219
(CHEMBL3109165)Show SMILES CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)OCc1ccccc1 |r| Show InChI InChI=1S/C32H42N2O9/c1-32(2,3)43-31(37)34-24(16-10-11-17-33-30(36)41-19-23-14-8-5-9-15-23)29(35)42-26-21-40-27-25(20-39-28(26)27)38-18-22-12-6-4-7-13-22/h4-9,12-15,24-28H,10-11,16-21H2,1-3H3,(H,33,36)(H,34,37)/t24-,25+,26+,27+,28+/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 700 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade Federal do ABC
Curated by ChEMBL
| Assay Description
Competitive inhibition of human recombinant KLK5 expressed in baculovirus-infected insect cell system using Abz-KLRSSKQ-Eddnp as substrate incubated ... |
ACS Med Chem Lett 5: 128-32 (2014)
Article DOI: 10.1021/ml4003698
BindingDB Entry DOI: 10.7270/Q2W37XSV |
More data for this
Ligand-Target Pair | |
Kallikrein-7
(Homo sapiens (Human)) | BDBM50446218
(CHEMBL3109166)Show SMILES CC(C)(C)OC(=O)N[C@@H](CC(=O)OCc1ccccc1)C(=O)O[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)OCc1ccccc1 |r| Show InChI InChI=1S/C29H35NO9/c1-29(2,3)39-28(33)30-21(14-24(31)35-16-20-12-8-5-9-13-20)27(32)38-23-18-37-25-22(17-36-26(23)25)34-15-19-10-6-4-7-11-19/h4-13,21-23,25-26H,14-18H2,1-3H3,(H,30,33)/t21-,22+,23+,25+,26+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.30E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade Federal do ABC
Curated by ChEMBL
| Assay Description
Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated ... |
ACS Med Chem Lett 5: 128-32 (2014)
Article DOI: 10.1021/ml4003698
BindingDB Entry DOI: 10.7270/Q2W37XSV |
More data for this
Ligand-Target Pair | |
Kallikrein-7
(Homo sapiens (Human)) | BDBM50446219
(CHEMBL3109165)Show SMILES CC(C)(C)OC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)O[C@@H]1CO[C@@H]2[C@@H](CO[C@H]12)OCc1ccccc1 |r| Show InChI InChI=1S/C32H42N2O9/c1-32(2,3)43-31(37)34-24(16-10-11-17-33-30(36)41-19-23-14-8-5-9-15-23)29(35)42-26-21-40-27-25(20-39-28(26)27)38-18-22-12-6-4-7-13-22/h4-9,12-15,24-28H,10-11,16-21H2,1-3H3,(H,33,36)(H,34,37)/t24-,25+,26+,27+,28+/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universidade Federal do ABC
Curated by ChEMBL
| Assay Description
Competitive inhibition of human recombinant KLK7 expressed in baculovirus-infected insect cell system using Abz-KLYSSKQ-Eddnp as substrate incubated ... |
ACS Med Chem Lett 5: 128-32 (2014)
Article DOI: 10.1021/ml4003698
BindingDB Entry DOI: 10.7270/Q2W37XSV |
More data for this
Ligand-Target Pair | |
Kallikrein-2
(Homo sapiens (Human)) | BDBM50292533
(CHEMBL446790 | Fukugetin)Show SMILES Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(O)c2C(=O)[C@H]1c1c(O)cc(O)c2C(=O)CC(Oc12)c1ccc(O)c(O)c1 |r| Show InChI InChI=1S/C30H22O11/c31-14-4-1-12(2-5-14)29-27(28(39)25-18(35)8-15(32)9-23(25)41-29)26-20(37)10-19(36)24-21(38)11-22(40-30(24)26)13-3-6-16(33)17(34)7-13/h1-10,22,27,29,31-37H,11H2/t22?,27-,29+/m1/s1 | PDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
antibodypedia
GoogleScholar
AffyNet
| Purchase
CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Campus Inc
Curated by ChEMBL
| Assay Description
Mixed-type inhibition of human tissue kallikrein-2 expressed in baculovirus infected insect cells using Abz-KLRSSQ-EDDnp as substrate preincubated fo... |
Bioorg Med Chem Lett 26: 1485-9 (2016)
Article DOI: 10.1016/j.bmcl.2016.01.039
BindingDB Entry DOI: 10.7270/Q2862J9K |
More data for this
Ligand-Target Pair | |
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