Found 110 hits with Last Name = 'okombo' and Initial = 'j' 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 I
(Plasmodium falciparum) | BDBM8005
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(4-acetylphenyl)pro...)Show SMILES CC(=O)c1ccc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2ccc(cc2)C(C)=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r| Show InChI InChI=1S/C46H48N2O10/c1-27(49)31-19-15-29(16-20-31)9-7-23-57-43(45(55)47-39-35-13-5-3-11-33(35)25-37(39)51)41(53)42(54)44(58-24-8-10-30-17-21-32(22-18-30)28(2)50)46(56)48-40-36-14-6-4-12-34(36)26-38(40)52/h3-22,37-44,51-54H,23-26H2,1-2H3,(H,47,55)(H,48,56)/b9-7+,10-8+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 0.800 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 1 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM8005
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(4-acetylphenyl)pro...)Show SMILES CC(=O)c1ccc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2ccc(cc2)C(C)=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r| Show InChI InChI=1S/C46H48N2O10/c1-27(49)31-19-15-29(16-20-31)9-7-23-57-43(45(55)47-39-35-13-5-3-11-33(35)25-37(39)51)41(53)42(54)44(58-24-8-10-30-17-21-32(22-18-30)28(2)50)46(56)48-40-36-14-6-4-12-34(36)26-38(40)52/h3-22,37-44,51-54H,23-26H2,1-2H3,(H,47,55)(H,48,56)/b9-7+,10-8+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM8005
((2R,3R,4R,5R)-2,5-bis({[(2E)-3-(4-acetylphenyl)pro...)Show SMILES CC(=O)c1ccc(\C=C\CO[C@H]([C@H](O)[C@@H](O)[C@@H](OC\C=C\c2ccc(cc2)C(C)=O)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)C(=O)N[C@@H]2[C@H](O)Cc3ccccc23)cc1 |r| Show InChI InChI=1S/C46H48N2O10/c1-27(49)31-19-15-29(16-20-31)9-7-23-57-43(45(55)47-39-35-13-5-3-11-33(35)25-37(39)51)41(53)42(54)44(58-24-8-10-30-17-21-32(22-18-30)28(2)50)46(56)48-40-36-14-6-4-12-34(36)26-38(40)52/h3-22,37-44,51-54H,23-26H2,1-2H3,(H,47,55)(H,48,56)/b9-7+,10-8+/t37-,38-,39+,40+,41-,42-,43-,44-/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of human cathepsin D |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin V
(Plasmodium falciparum (isolate 3D7)) | BDBM50514481
(CHEMBL3782104)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc1ccccc1 |r| Show InChI InChI=1S/C34H51N7O7/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41)/t26-,27-,28-,30-/m0/s1 | UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| Article
PubMed
| n/a | n/a | 0.200 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 5 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50377588
(CHEMBL257594)Show InChI InChI=1S/C22H19N3O2/c1-13-11-12-17-20(14(13)2)23-18-9-5-3-7-15(18)21(17)24-25-22(27)16-8-4-6-10-19(16)26/h3-12,26H,1-2H3,(H,23,24)(H,25,27) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514485
(CHEMBL4580614)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(cc1)-c1ccc(OC)cc1)C1CCN(CCC(C)C)CC1 Show InChI InChI=1S/C36H48N2O2/c1-5-6-7-8-29-9-15-33(16-10-29)36(39)38(34-22-25-37(26-23-34)24-21-28(2)3)27-30-11-13-31(14-12-30)32-17-19-35(40-4)20-18-32/h9-20,28,34H,5-8,21-27H2,1-4H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 by FRET assay |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50377588
(CHEMBL257594)Show InChI InChI=1S/C22H19N3O2/c1-13-11-12-17-20(14(13)2)23-18-9-5-3-7-15(18)21(17)24-25-22(27)16-8-4-6-10-19(16)26/h3-12,26H,1-2H3,(H,23,24)(H,25,27) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of human cathepsin D |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514493
(CHEMBL4440178)Show SMILES COC(=O)CCCC(=O)N1CC2CC(=C(C(C1)N2)C(=O)N(Cc1ccccc1)C1CC1)c1ccc(CCCOc2cc(F)ccc2Br)cc1 |c:13,TLB:7:9:14.13.12:17,31:13:10.9.16:17,THB:18:14:10.9.16:17| Show InChI InChI=1S/C39H43BrFN3O5/c1-48-37(46)11-5-10-36(45)43-24-30-22-32(28-14-12-26(13-15-28)9-6-20-49-35-21-29(41)16-19-33(35)40)38(34(25-43)42-30)39(47)44(31-17-18-31)23-27-7-3-2-4-8-27/h2-4,7-8,12-16,19,21,30-31,34,42H,5-6,9-11,17-18,20,22-25H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | <10 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin IV [1-448]
(Plasmodium falciparum) | BDBM50514491
(CHEMBL4556003)Show SMILES CCCCCc1ccc(cc1)S(=O)(=O)C1C(NCc2ccc3ccccc3c2)C2CC(CNC3CCCC3)C1N2 Show InChI InChI=1S/C34H45N3O2S/c1-2-3-4-9-24-15-18-30(19-16-24)40(38,39)34-32-28(23-35-29-12-7-8-13-29)21-31(37-32)33(34)36-22-25-14-17-26-10-5-6-11-27(26)20-25/h5-6,10-11,14-20,28-29,31-37H,2-4,7-9,12-13,21-23H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 11 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 4 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514482
(CHEMBL4458921)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(cc1)-c1cccnc1)C1CCN(CCC(C)C)CC1 Show InChI InChI=1S/C34H45N3O/c1-4-5-6-8-28-10-16-31(17-11-28)34(38)37(33-19-23-36(24-20-33)22-18-27(2)3)26-29-12-14-30(15-13-29)32-9-7-21-35-25-32/h7,9-17,21,25,27,33H,4-6,8,18-20,22-24,26H2,1-3H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 13 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin IV [1-448]
(Plasmodium falciparum) | BDBM50514505
(CHEMBL4516552)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 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 15 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 4 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50316597
(CHEMBL1098671 | N-((S)-1-((2S,3S)-3-hydroxy-5-oxo-...)Show SMILES CC(C)[C@H](NC(=O)c1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#C |r| Show InChI InChI=1S/C34H39N5O5/c1-4-18-36-32(42)28(21-25-15-9-6-10-16-25)37-30(41)22-29(40)27(20-24-13-7-5-8-14-24)38-34(44)31(23(2)3)39-33(43)26-17-11-12-19-35-26/h1,5-17,19,23,27-29,31,40H,18,20-22H2,2-3H3,(H,36,42)(H,37,41)(H,38,44)(H,39,43)/t27-,28-,29-,31-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50461473
(CHEMBL4225824)Show SMILES CCCCCc1ccc(cc1)-c1cc(CCC(O)=O)c2c(c1)nc(N)n(CC1CCCO1)c2=O Show InChI InChI=1S/C27H33N3O4/c1-2-3-4-6-18-8-10-19(11-9-18)21-15-20(12-13-24(31)32)25-23(16-21)29-27(28)30(26(25)33)17-22-7-5-14-34-22/h8-11,15-16,22H,2-7,12-14,17H2,1H3,(H2,28,29)(H,31,32) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50316596
(CHEMBL1098668 | N-((S)-1-((2S,3S)-5-((R)-1-((S)-1-...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCl)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r| Show InChI InChI=1S/C31H43ClN6O6/c1-18(2)14-23(28(33)41)37-30(43)24(17-32)35-26(40)16-25(39)22(15-20-10-6-5-7-11-20)36-31(44)27(19(3)4)38-29(42)21-12-8-9-13-34-21/h5-13,18-19,22-25,27,39H,14-17H2,1-4H3,(H2,33,41)(H,35,40)(H,36,44)(H,37,43)(H,38,42)/t22-,23-,24-,25-,27-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 28 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514494
(CHEMBL4470715)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(NC(=O)c2cc3ccccc3s2)cc1)C1CCN(CCC(C)C)CC1 Show InChI InChI=1S/C38H47N3O2S/c1-4-5-6-9-29-12-16-31(17-13-29)38(43)41(34-21-24-40(25-22-34)23-20-28(2)3)27-30-14-18-33(19-15-30)39-37(42)36-26-32-10-7-8-11-35(32)44-36/h7-8,10-19,26,28,34H,4-6,9,20-25,27H2,1-3H3,(H,39,42) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514499
(CHEMBL4526421)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(cc1)-c1ccc(OC)c(OC)c1)C1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C39H46N2O3/c1-4-5-7-10-30-13-19-34(20-14-30)39(42)41(36-23-25-40(26-24-36)28-31-11-8-6-9-12-31)29-32-15-17-33(18-16-32)35-21-22-37(43-2)38(27-35)44-3/h6,8-9,11-22,27,36H,4-5,7,10,23-26,28-29H2,1-3H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 33 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 by FRET assay |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514502
(CHEMBL1233569)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(cc1)-c1ccc(CC(=O)OC)cc1)C1CCN(Cc2ncc[nH]2)CC1 Show InChI InChI=1S/C37H44N4O3/c1-3-4-5-6-28-7-17-33(18-8-28)37(43)41(34-19-23-40(24-20-34)27-35-38-21-22-39-35)26-30-11-15-32(16-12-30)31-13-9-29(10-14-31)25-36(42)44-2/h7-18,21-22,34H,3-6,19-20,23-27H2,1-2H3,(H,38,39) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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GoogleScholar
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| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | 
3D Structure (crystal) |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514495
(CHEMBL4444927)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(cc1)-c1ccc(OC)c(OC)c1)C1CCN(CCC(C)C)CC1 Show InChI InChI=1S/C37H50N2O3/c1-6-7-8-9-29-10-16-32(17-11-29)37(40)39(34-21-24-38(25-22-34)23-20-28(2)3)27-30-12-14-31(15-13-30)33-18-19-35(41-4)36(26-33)42-5/h10-19,26,28,34H,6-9,20-25,27H2,1-5H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
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DrugBank
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 by FRET assay |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514506
(CHEMBL4587814)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(cc1)-c1ccc(cc1)C#N)C1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C38H41N3O/c1-2-3-5-8-30-11-21-36(22-12-30)38(42)41(37-23-25-40(26-24-37)28-32-9-6-4-7-10-32)29-33-15-19-35(20-16-33)34-17-13-31(27-39)14-18-34/h4,6-7,9-22,37H,2-3,5,8,23-26,28-29H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 35 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 by FRET assay |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514505
(CHEMBL4516552)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 | PDB
MMDB
KEGG
UniProtKB/SwissProt
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DrugBank
GoogleScholar
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 39 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin IV [1-448]
(Plasmodium falciparum) | BDBM50461473
(CHEMBL4225824)Show SMILES CCCCCc1ccc(cc1)-c1cc(CCC(O)=O)c2c(c1)nc(N)n(CC1CCCO1)c2=O Show InChI InChI=1S/C27H33N3O4/c1-2-3-4-6-18-8-10-19(11-9-18)21-15-20(12-13-24(31)32)25-23(16-21)29-27(28)30(26(25)33)17-22-7-5-14-34-22/h8-11,15-16,22H,2-7,12-14,17H2,1H3,(H2,28,29)(H,31,32) | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 4 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514489
(CHEMBL4537622)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(o1)-c1ccc(Cl)c(Cl)c1)C1CCN(CCC(C)C)CC1 Show InChI InChI=1S/C33H42Cl2N2O2/c1-4-5-6-7-25-8-10-26(11-9-25)33(38)37(28-17-20-36(21-18-28)19-16-24(2)3)23-29-13-15-32(39-29)27-12-14-30(34)31(35)22-27/h8-15,22,24,28H,4-7,16-21,23H2,1-3H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 47 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin I
(Plasmodium falciparum) | BDBM50461473
(CHEMBL4225824)Show SMILES CCCCCc1ccc(cc1)-c1cc(CCC(O)=O)c2c(c1)nc(N)n(CC1CCCO1)c2=O Show InChI InChI=1S/C27H33N3O4/c1-2-3-4-6-18-8-10-19(11-9-18)21-15-20(12-13-24(31)32)25-23(16-21)29-27(28)30(26(25)33)17-22-7-5-14-34-22/h8-11,15-16,22H,2-7,12-14,17H2,1H3,(H2,28,29)(H,31,32) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
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AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 1 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin IV [1-448]
(Plasmodium falciparum) | BDBM50513857
(CHEMBL4541926)Show SMILES CCCCCCc1ccc(cc1)S(=O)(=O)C1C2CCC(N2)C1NCc1ccc2ccccc2c1 |TLB:22:21:20:18.17,THB:12:15:20:18.17| Show InChI InChI=1S/C29H36N2O2S/c1-2-3-4-5-8-21-12-15-25(16-13-21)34(32,33)29-27-18-17-26(31-27)28(29)30-20-22-11-14-23-9-6-7-10-24(23)19-22/h6-7,9-16,19,26-31H,2-5,8,17-18,20H2,1H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 50 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 4 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin IV [1-448]
(Plasmodium falciparum) | BDBM50514489
(CHEMBL4537622)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(o1)-c1ccc(Cl)c(Cl)c1)C1CCN(CCC(C)C)CC1 Show InChI InChI=1S/C33H42Cl2N2O2/c1-4-5-6-7-25-8-10-26(11-9-25)33(38)37(28-17-20-36(21-18-28)19-16-24(2)3)23-29-13-15-32(39-29)27-12-14-30(34)31(35)22-27/h8-15,22,24,28H,4-7,16-21,23H2,1-3H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 57 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 4 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin IV [1-448]
(Plasmodium falciparum) | BDBM50514483
(CHEMBL4530972)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(o1)-c1cc(Cl)ccc1Cl)C1CCN(CCC(C)C)CC1 Show InChI InChI=1S/C33H42Cl2N2O2/c1-4-5-6-7-25-8-10-26(11-9-25)33(38)37(28-17-20-36(21-18-28)19-16-24(2)3)23-29-13-15-32(39-29)30-22-27(34)12-14-31(30)35/h8-15,22,24,28H,4-7,16-21,23H2,1-3H3 | PDB
UniProtKB/SwissProt
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 59 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 4 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514483
(CHEMBL4530972)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(o1)-c1cc(Cl)ccc1Cl)C1CCN(CCC(C)C)CC1 Show InChI InChI=1S/C33H42Cl2N2O2/c1-4-5-6-7-25-8-10-26(11-9-25)33(38)37(28-17-20-36(21-18-28)19-16-24(2)3)23-29-13-15-32(39-29)30-22-27(34)12-14-31(30)35/h8-15,22,24,28H,4-7,16-21,23H2,1-3H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
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GoogleScholar
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| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | 67 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50238633
(CHEMBL4081080)Show SMILES N\C(CC(O)c1cc2c(F)cc(F)cc2c2cc(ccc12)C(F)(F)F)=N/N=C/c1ccc(F)cc1 Show InChI InChI=1S/C25H17F6N3O/c26-15-4-1-13(2-5-15)12-33-34-24(32)11-23(35)21-10-20-19(8-16(27)9-22(20)28)18-7-14(25(29,30)31)3-6-17(18)21/h1-10,12,23,35H,11H2,(H2,32,34)/b33-12+ | PDB
MMDB
Reactome pathway
KEGG
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| CHEMBL
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| Article
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| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01744
BindingDB Entry DOI: 10.7270/Q2WQ07WG |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50513860
(CHEMBL4576880)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(cc1)-c1ccccc1)C1CCN(Cc2ccccc2)CC1 Show InChI InChI=1S/C37H42N2O/c1-2-3-6-11-30-16-22-35(23-17-30)37(40)39(29-32-18-20-34(21-19-32)33-14-9-5-10-15-33)36-24-26-38(27-25-36)28-31-12-7-4-8-13-31/h4-5,7-10,12-23,36H,2-3,6,11,24-29H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
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| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 84 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 by FRET assay |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin I
(Plasmodium falciparum) | BDBM50514491
(CHEMBL4556003)Show SMILES CCCCCc1ccc(cc1)S(=O)(=O)C1C(NCc2ccc3ccccc3c2)C2CC(CNC3CCCC3)C1N2 Show InChI InChI=1S/C34H45N3O2S/c1-2-3-4-9-24-15-18-30(19-16-24)40(38,39)34-32-28(23-35-29-12-7-8-13-29)21-31(37-32)33(34)36-22-25-14-17-26-10-5-6-11-27(26)20-25/h5-6,10-11,14-20,28-29,31-37H,2-4,7-9,12-13,21-23H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 100 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 1 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514486
(CHEMBL4531967)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(cc1)-c1cccnc1)C1CCN(Cc2ccc(O)cc2)CC1 Show InChI InChI=1S/C36H41N3O2/c1-2-3-4-6-28-8-16-32(17-9-28)36(41)39(27-30-10-14-31(15-11-30)33-7-5-22-37-25-33)34-20-23-38(24-21-34)26-29-12-18-35(40)19-13-29/h5,7-19,22,25,34,40H,2-4,6,20-21,23-24,26-27H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 104 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin I
(Plasmodium falciparum) | BDBM50514489
(CHEMBL4537622)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(o1)-c1ccc(Cl)c(Cl)c1)C1CCN(CCC(C)C)CC1 Show InChI InChI=1S/C33H42Cl2N2O2/c1-4-5-6-7-25-8-10-26(11-9-25)33(38)37(28-17-20-36(21-18-28)19-16-24(2)3)23-29-13-15-32(39-29)27-12-14-30(34)31(35)22-27/h8-15,22,24,28H,4-7,16-21,23H2,1-3H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 104 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 1 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514491
(CHEMBL4556003)Show SMILES CCCCCc1ccc(cc1)S(=O)(=O)C1C(NCc2ccc3ccccc3c2)C2CC(CNC3CCCC3)C1N2 Show InChI InChI=1S/C34H45N3O2S/c1-2-3-4-9-24-15-18-30(19-16-24)40(38,39)34-32-28(23-35-29-12-7-8-13-29)21-31(37-32)33(34)36-22-25-14-17-26-10-5-6-11-27(26)20-25/h5-6,10-11,14-20,28-29,31-37H,2-4,7-9,12-13,21-23H2,1H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 107 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514500
(CHEMBL4515953)Show SMILES CCCCCN(CCCC)CCN(Cc1ccc(cc1)-c1ccc2OCOc2c1)C(=O)c1ccc(CCCCC)cc1 Show InChI InChI=1S/C37H50N2O3/c1-4-7-10-12-30-13-19-33(20-14-30)37(40)39(26-25-38(23-9-6-3)24-11-8-5-2)28-31-15-17-32(18-16-31)34-21-22-35-36(27-34)42-29-41-35/h13-22,27H,4-12,23-26,28-29H2,1-3H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 110 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 by FRET assay |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514487
(CHEMBL1230705)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(cc1)N(C)c1ccncc1)C1CCN(CCC(C)C)CC1 Show InChI InChI=1S/C35H48N4O/c1-5-6-7-8-29-9-13-31(14-10-29)35(40)39(34-20-25-38(26-21-34)24-19-28(2)3)27-30-11-15-32(16-12-30)37(4)33-17-22-36-23-18-33/h9-18,22-23,28,34H,5-8,19-21,24-27H2,1-4H3 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
PDB
UniChem
| PDB
Article
PubMed
| n/a | n/a | 113 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair |
3D Structure (crystal) |
Plasmepsin I
(Plasmodium falciparum) | BDBM50514483
(CHEMBL4530972)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(o1)-c1cc(Cl)ccc1Cl)C1CCN(CCC(C)C)CC1 Show InChI InChI=1S/C33H42Cl2N2O2/c1-4-5-6-7-25-8-10-26(11-9-25)33(38)37(28-17-20-36(21-18-28)19-16-24(2)3)23-29-13-15-32(39-29)30-22-27(34)12-14-31(30)35/h8-15,22,24,28H,4-7,16-21,23H2,1-3H3 | PDB
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| n/a | n/a | 113 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 1 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin I
(Plasmodium falciparum) | BDBM50514494
(CHEMBL4470715)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(NC(=O)c2cc3ccccc3s2)cc1)C1CCN(CCC(C)C)CC1 Show InChI InChI=1S/C38H47N3O2S/c1-4-5-6-9-29-12-16-31(17-13-29)38(43)41(34-21-24-40(25-22-34)23-20-28(2)3)27-30-14-18-33(19-15-30)39-37(42)36-26-32-10-7-8-11-35(32)44-36/h7-8,10-19,26,28,34H,4-6,9,20-25,27H2,1-3H3,(H,39,42) | PDB
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University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 1 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50513857
(CHEMBL4541926)Show SMILES CCCCCCc1ccc(cc1)S(=O)(=O)C1C2CCC(N2)C1NCc1ccc2ccccc2c1 |TLB:22:21:20:18.17,THB:12:15:20:18.17| Show InChI InChI=1S/C29H36N2O2S/c1-2-3-4-5-8-21-12-15-25(16-13-21)34(32,33)29-27-18-17-26(31-27)28(29)30-20-22-11-14-23-9-6-7-10-24(23)19-22/h6-7,9-16,19,26-31H,2-5,8,17-18,20H2,1H3 | PDB
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University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50316599
(CHEMBL1098669 | N-((S)-1-((2S,3S)-5-((S)-1-((S)-1-...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC#N)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r| Show InChI InChI=1S/C32H43N7O6/c1-19(2)16-25(29(34)42)38-31(44)23(13-14-33)36-27(41)18-26(40)24(17-21-10-6-5-7-11-21)37-32(45)28(20(3)4)39-30(43)22-12-8-9-15-35-22/h5-12,15,19-20,23-26,28,40H,13,16-18H2,1-4H3,(H2,34,42)(H,36,41)(H,37,45)(H,38,44)(H,39,43)/t23-,24-,25-,26-,28-/m0/s1 | PDB
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University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514488
(CHEMBL4543535)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(Nc2cc(C)nc3ccccc23)cc1)C1CCN(CCC(C)C)CC1 Show InChI InChI=1S/C39H50N4O/c1-5-6-7-10-31-13-17-33(18-14-31)39(44)43(35-22-25-42(26-23-35)24-21-29(2)3)28-32-15-19-34(20-16-32)41-38-27-30(4)40-37-12-9-8-11-36(37)38/h8-9,11-20,27,29,35H,5-7,10,21-26,28H2,1-4H3,(H,40,41) | PDB
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University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM79214
(1-[1,3-bis(chloranyl)-6-(trifluoromethyl)phenanthr...)Show SMILES CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F Show InChI InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3 | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01744
BindingDB Entry DOI: 10.7270/Q2WQ07WG |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50606526
(CHEMBL5219819)Show SMILES Cl.COc1ccc(cc1)\N=C(/N)CC(O)c1cc2c(F)cc(F)cc2c2cc(ccc12)C(F)(F)F | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01744
BindingDB Entry DOI: 10.7270/Q2WQ07WG |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM81939
(CAS_52-53-9 | NSC_62969 | VERAPAMIL)Show SMILES COc1ccc(CCN(C)CCCC(C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC Show InChI InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 | PDB
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| n/a | n/a | 200 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Cape Town
Curated by ChEMBL
| Assay Description
Inhibition of human ERG expressed in CHO cells assessed as reduction in peak channel current by IonWork patch-clamp electrophysiology method |
J Med Chem 62: 1022-1035 (2019)
Article DOI: 10.1021/acs.jmedchem.8b01769
BindingDB Entry DOI: 10.7270/Q2HX1H22 |
More data for this
Ligand-Target Pair | |
Plasmepsin IV [1-448]
(Plasmodium falciparum) | BDBM50514494
(CHEMBL4470715)Show SMILES CCCCCc1ccc(cc1)C(=O)N(Cc1ccc(NC(=O)c2cc3ccccc3s2)cc1)C1CCN(CCC(C)C)CC1 Show InChI InChI=1S/C38H47N3O2S/c1-4-5-6-9-29-12-16-31(17-13-29)38(43)41(34-21-24-40(25-22-34)23-20-28(2)3)27-30-14-18-33(19-15-30)39-37(42)36-26-32-10-7-8-11-35(32)44-36/h7-8,10-19,26,28,34H,4-6,9,20-25,27H2,1-3H3,(H,39,42) | PDB
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| n/a | n/a | 253 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 4 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin I
(Plasmodium falciparum) | BDBM50514505
(CHEMBL4516552)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 | PDB
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University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 1 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50316598
(CHEMBL1098670 | N-((S)-1-((2S,3S)-5-((S)-1-((S)-1-...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC#C)NC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccccn1)C(C)C)C(N)=O |r| Show InChI InChI=1S/C33H44N6O6/c1-6-12-24(32(44)38-26(30(34)42)17-20(2)3)36-28(41)19-27(40)25(18-22-13-8-7-9-14-22)37-33(45)29(21(4)5)39-31(43)23-15-10-11-16-35-23/h1,7-11,13-16,20-21,24-27,29,40H,12,17-19H2,2-5H3,(H2,34,42)(H,36,41)(H,37,45)(H,38,44)(H,39,43)/t24-,25-,26-,27-,29-/m0/s1 | PDB
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University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50109750
(2-Dibutylamino-1-{2,7-dichloro-9-[1-(4-chloro-phen...)Show SMILES CCCCN(CCCC)CC(O)c1cc(Cl)cc2\C(=C\c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12 Show InChI InChI=1S/C30H32Cl3NO/c1-3-5-13-34(14-6-4-2)19-29(35)28-18-23(33)17-27-25(15-20-7-9-21(31)10-8-20)26-16-22(32)11-12-24(26)30(27)28/h7-12,15-18,29,35H,3-6,13-14,19H2,1-2H3/b25-15+ | PDB
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TBA
| |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01744
BindingDB Entry DOI: 10.7270/Q2WQ07WG |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50554407
(CHEMBL4746185)Show SMILES CN1CCCN(CC1)c1nccc2[nH]c(nc12)-c1ccc(F)c(F)c1 | PDB
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TBA
| Assay Description
Inhibition of human ERG by patch clamp method |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01411
BindingDB Entry DOI: 10.7270/Q2TB1BKN |
More data for this
Ligand-Target Pair | |
Potassium voltage-gated channel subfamily H member 2
(Homo sapiens (Human)) | BDBM50554417
(CHEMBL4758157)Show SMILES CN1CCCN(CC1)c1nccc2[nH]c(nc12)-c1cc(F)cc(F)c1 | PDB
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TBA
| Assay Description
Inhibition of human ERG by patch clamp method |
Citation and Details
Article DOI: 10.1021/acs.jmedchem.0c01411
BindingDB Entry DOI: 10.7270/Q2TB1BKN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50514497
(CHEMBL4518375)Show SMILES O=C(Cc1ccccc1)N(Cc1ccccc1)C1CNCC1N(Cc1ccccc1)C(=O)Cc1ccccc1 Show InChI InChI=1S/C34H35N3O2/c38-33(21-27-13-5-1-6-14-27)36(25-29-17-9-3-10-18-29)31-23-35-24-32(31)37(26-30-19-11-4-12-20-30)34(39)22-28-15-7-2-8-16-28/h1-20,31-32,35H,21-26H2 | PDB
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| n/a | n/a | 550 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Zambia
Curated by ChEMBL
| Assay Description
Inhibition of recombinant Plasmodium falciparum Plasmepsin 2 |
J Med Chem 63: 4445-4467 (2020)
Article DOI: 10.1021/acs.jmedchem.9b01622
BindingDB Entry DOI: 10.7270/Q2RR22K7 |
More data for this
Ligand-Target Pair | |
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