Found 50 hits Enz. Inhib. hit(s) with all data for entry = 50037258 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 |
|---|
Cathepsin D
(Homo sapiens (Human)) | BDBM50146783
(3-Hydroxy-6-methyl-4-[3-methyl-2-(2-naphthalen-2-y...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1ccc2ccccc2c1)C(C)CC Show InChI InChI=1S/C30H45N3O4/c1-6-8-15-31-27(35)19-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)18-22-13-14-23-11-9-10-12-24(23)17-22/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146765
(3-Hydroxy-4-[3-methyl-2-(2-naphthalen-2-yl-acetyla...)Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)Cc1ccc2ccccc2c1)C(C)CC Show InChI InChI=1S/C33H43N3O4/c1-4-6-18-34-30(38)22-29(37)28(20-24-12-8-7-9-13-24)35-33(40)32(23(3)5-2)36-31(39)21-25-16-17-26-14-10-11-15-27(26)19-25/h7-17,19,23,28-29,32,37H,4-6,18,20-22H2,1-3H3,(H,34,38)(H,35,40)(H,36,39) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 50 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146783
(3-Hydroxy-6-methyl-4-[3-methyl-2-(2-naphthalen-2-y...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1ccc2ccccc2c1)C(C)CC Show InChI InChI=1S/C30H45N3O4/c1-6-8-15-31-27(35)19-26(34)25(16-20(3)4)32-30(37)29(21(5)7-2)33-28(36)18-22-13-14-23-11-9-10-12-24(23)17-22/h9-14,17,20-21,25-26,29,34H,6-8,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 90 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146771
(3-Hydroxy-6-methyl-4-(3-methyl-2-{2-[(E)-2-(6-viny...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CO\C=C\C1C=CC=CC1C=C)C(C)CC |c:27,29| Show InChI InChI=1S/C30H49N3O5/c1-7-10-16-31-27(35)19-26(34)25(18-21(4)5)32-30(37)29(22(6)8-2)33-28(36)20-38-17-15-24-14-12-11-13-23(24)9-3/h9,11-15,17,21-26,29,34H,3,7-8,10,16,18-20H2,1-2,4-6H3,(H,31,35)(H,32,37)(H,33,36)/b17-15+ | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50146764
(3-Hydroxy-4-{2-[2-(naphthalen-2-yloxy)-acetylamino...)Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)COc1ccc2ccccc2c1)c1ccccc1 Show InChI InChI=1S/C35H39N3O5/c1-2-3-20-36-32(40)23-31(39)30(21-25-12-6-4-7-13-25)37-35(42)34(27-15-8-5-9-16-27)38-33(41)24-43-29-19-18-26-14-10-11-17-28(26)22-29/h4-19,22,30-31,34,39H,2-3,20-21,23-24H2,1H3,(H,36,40)(H,37,42)(H,38,41) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 110 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146768
(3-Hydroxy-4-(3-methyl-2-{2-[(E)-2-(6-vinyl-cyclohe...)Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CO\C=C\C1C=CC=CC1C=C)C(C)CC |c:31,33| Show InChI InChI=1S/C33H47N3O5/c1-5-8-19-34-30(38)22-29(37)28(21-25-14-10-9-11-15-25)35-33(40)32(24(4)6-2)36-31(39)23-41-20-18-27-17-13-12-16-26(27)7-3/h7,9-18,20,24,26-29,32,37H,3,5-6,8,19,21-23H2,1-2,4H3,(H,34,38)(H,35,40)(H,36,39)/b20-18+ | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 180 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146769
(2-[4-(3-Chloro-6-oxo-5,6-dihydro-4H-pyridazin-1-yl...)Show SMILES CCCc1c(O)c2[nH]c(CCCCN3N=C(Cl)CCC3=O)nc2n(C)c1=O |t:14| Show InChI InChI=1S/C18H24ClN5O3/c1-3-6-11-16(26)15-17(23(2)18(11)27)21-13(20-15)7-4-5-10-24-14(25)9-8-12(19)22-24/h26H,3-10H2,1-2H3,(H,20,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 190 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50146766
(2-[2-(Naphthalen-2-yloxy)-acetylamino]-pentanedioi...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)COc1ccc2ccccc2c1 Show InChI InChI=1S/C29H42N4O6/c1-4-5-14-31-27(36)17-25(34)24(15-19(2)3)33-29(38)23(12-13-26(30)35)32-28(37)18-39-22-11-10-20-8-6-7-9-21(20)16-22/h6-11,16,19,23-25,34H,4-5,12-15,17-18H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,38) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
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 |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50146779
(3-Hydroxy-6-methyl-4-(2-phenyl-2-{2-[(E)-2-(2-viny...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CO\C=C\c1ccccc1C=C)c1ccccc1 Show InChI InChI=1S/C32H43N3O5/c1-5-7-18-33-29(37)21-28(36)27(20-23(3)4)34-32(39)31(26-15-9-8-10-16-26)35-30(38)22-40-19-17-25-14-12-11-13-24(25)6-2/h6,8-17,19,23,27-28,31,36H,2,5,7,18,20-22H2,1,3-4H3,(H,33,37)(H,34,39)(H,35,38)/b19-17+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 200 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146775
(3-Hydroxy-4-{2-[2-(5-methoxy-2-methyl-phenyl)-acet...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1cc(OC)ccc1C)C(C)CC Show InChI InChI=1S/C28H47N3O5/c1-8-10-13-29-25(33)17-24(32)23(14-18(3)4)30-28(35)27(19(5)9-2)31-26(34)16-21-15-22(36-7)12-11-20(21)6/h11-12,15,18-19,23-24,27,32H,8-10,13-14,16-17H2,1-7H3,(H,29,33)(H,30,35)(H,31,34) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50071556
(CHEMBL74943 | N-[(1S,2S)-1-(1-Benzyl-3-butylcarbam...)Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(CN2CCCC2)cc1)[C@@H](C)CC Show InChI InChI=1S/C33H48N4O4/c1-4-6-18-34-30(39)22-29(38)28(21-25-12-8-7-9-13-25)35-33(41)31(24(3)5-2)36-32(40)27-16-14-26(15-17-27)23-37-19-10-11-20-37/h7-9,12-17,24,28-29,31,38H,4-6,10-11,18-23H2,1-3H3,(H,34,39)(H,35,41)(H,36,40)/t24-,28?,29?,31-/m0/s1 | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 220 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50146765
(3-Hydroxy-4-[3-methyl-2-(2-naphthalen-2-yl-acetyla...)Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)Cc1ccc2ccccc2c1)C(C)CC Show InChI InChI=1S/C33H43N3O4/c1-4-6-18-34-30(38)22-29(37)28(20-24-12-8-7-9-13-24)35-33(40)32(23(3)5-2)36-31(39)21-25-16-17-26-14-10-11-15-27(26)19-25/h7-17,19,23,28-29,32,37H,4-6,18,20-22H2,1-3H3,(H,34,38)(H,35,40)(H,36,39) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 320 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146772
(2-[4-(3-Chloro-6-oxo-5,6-dihydro-4H-pyridazin-1-yl...)Show SMILES Cc1c(O)c2[nH]c(CCCCN3N=C(Cl)CCC3=O)nc2n(C)c1=O |t:12| Show InChI InChI=1S/C16H20ClN5O3/c1-9-14(24)13-15(21(2)16(9)25)19-11(18-13)5-3-4-8-22-12(23)7-6-10(17)20-22/h24H,3-8H2,1-2H3,(H,18,19) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 370 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146795
(4-Methyl-2-[4-(6-oxo-3-phenyl-5,6-dihydro-4H-pyrid...)Show SMILES CCCc1c(O)c2[nH]c(CCCCN3N=C(CCC3=O)c3ccccc3)nc2n(C)c1=O |c:14| Show InChI InChI=1S/C24H29N5O3/c1-3-9-17-22(31)21-23(28(2)24(17)32)26-19(25-21)12-7-8-15-29-20(30)14-13-18(27-29)16-10-5-4-6-11-16/h4-6,10-11,31H,3,7-9,12-15H2,1-2H3,(H,25,26) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 380 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146763
(1-({1-[1-(2-Butylcarbamoyl-1-hydroxy-ethyl)-3-meth...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CN1CCC(CC1)(C(N)=O)c1ccccc1)C(C)CC Show InChI InChI=1S/C32H53N5O5/c1-6-8-16-34-27(39)20-26(38)25(19-22(3)4)35-30(41)29(23(5)7-2)36-28(40)21-37-17-14-32(15-18-37,31(33)42)24-12-10-9-11-13-24/h9-13,22-23,25-26,29,38H,6-8,14-21H2,1-5H3,(H2,33,42)(H,34,39)(H,35,41)(H,36,40) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 410 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146770
(CHEMBL94646 | N-(1-{1-[1-Hydroxy-2-(3-phenyl-propy...)Show SMILES CCC(C)C(NC(=O)c1ccc(CNC)cc1)C(=O)NC(CC(C)C)C(O)CC(=O)NCCCc1ccccc1 Show InChI InChI=1S/C32H48N4O4/c1-6-23(4)30(36-31(39)26-16-14-25(15-17-26)21-33-5)32(40)35-27(19-22(2)3)28(37)20-29(38)34-18-10-13-24-11-8-7-9-12-24/h7-9,11-12,14-17,22-23,27-28,30,33,37H,6,10,13,18-21H2,1-5H3,(H,34,38)(H,35,40)(H,36,39) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 440 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146789
(2-[2-(3-Chloro-6-oxo-5,6-dihydro-4H-pyridazin-1-yl...)Show SMILES CCCc1c(O)c2[nH]c(CCN3N=C(Cl)CCC3=O)nc2n(C)c1=O |t:12| Show InChI InChI=1S/C16H20ClN5O3/c1-3-4-9-14(24)13-15(21(2)16(9)25)19-11(18-13)7-8-22-12(23)6-5-10(17)20-22/h24H,3-8H2,1-2H3,(H,18,19) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 470 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146776
(3-Hydroxy-4-{2-[2-(5-methoxy-2-methyl-phenyl)-acet...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1cc(OC)ccc1C)C(C)C Show InChI InChI=1S/C27H45N3O5/c1-8-9-12-28-24(32)16-23(31)22(13-17(2)3)29-27(34)26(18(4)5)30-25(33)15-20-14-21(35-7)11-10-19(20)6/h10-11,14,17-18,22-23,26,31H,8-9,12-13,15-16H2,1-7H3,(H,28,32)(H,29,34)(H,30,33) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 500 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50146771
(3-Hydroxy-6-methyl-4-(3-methyl-2-{2-[(E)-2-(6-viny...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CO\C=C\C1C=CC=CC1C=C)C(C)CC |c:27,29| Show InChI InChI=1S/C30H49N3O5/c1-7-10-16-31-27(35)19-26(34)25(18-21(4)5)32-30(37)29(22(6)8-2)33-28(36)20-38-17-15-24-14-12-11-13-23(24)9-3/h9,11-15,17,21-26,29,34H,3,7-8,10,16,18-20H2,1-2,4-6H3,(H,31,35)(H,32,37)(H,33,36)/b17-15+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 560 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146779
(3-Hydroxy-6-methyl-4-(2-phenyl-2-{2-[(E)-2-(2-viny...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CO\C=C\c1ccccc1C=C)c1ccccc1 Show InChI InChI=1S/C32H43N3O5/c1-5-7-18-33-29(37)21-28(36)27(20-23(3)4)34-32(39)31(26-15-9-8-10-16-26)35-30(38)22-40-19-17-25-14-12-11-13-24(25)6-2/h6,8-17,19,23,27-28,31,36H,2,5,7,18,20-22H2,1,3-4H3,(H,33,37)(H,34,39)(H,35,38)/b19-17+ | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 560 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50146768
(3-Hydroxy-4-(3-methyl-2-{2-[(E)-2-(6-vinyl-cyclohe...)Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)CO\C=C\C1C=CC=CC1C=C)C(C)CC |c:31,33| Show InChI InChI=1S/C33H47N3O5/c1-5-8-19-34-30(38)22-29(37)28(21-25-14-10-9-11-15-25)35-33(40)32(24(4)6-2)36-31(39)23-41-20-18-27-17-13-12-16-26(27)7-3/h7,9-18,20,24,26-29,32,37H,3,5-6,8,19,21-23H2,1-2,4H3,(H,34,38)(H,35,40)(H,36,39)/b20-18+ | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
| Article
PubMed
| 560 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146778
(3-Hydroxy-4-{2-[2-(5-methoxy-2-methyl-phenyl)-acet...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1cc(OC)ccc1C)c1ccccc1 Show InChI InChI=1S/C30H43N3O5/c1-6-7-15-31-27(35)19-26(34)25(16-20(2)3)32-30(37)29(22-11-9-8-10-12-22)33-28(36)18-23-17-24(38-5)14-13-21(23)4/h8-14,17,20,25-26,29,34H,6-7,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 590 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146773
(1-[(1-{1-[1-Hydroxy-2-(3-phenyl-propylcarbamoyl)-e...)Show SMILES CCC(C)C(NC(=O)CN1CCC(CC1)(C(N)=O)c1ccccc1)C(=O)NC(CC(C)C)C(O)CC(=O)NCCCc1ccccc1 Show InChI InChI=1S/C37H55N5O5/c1-5-27(4)34(41-33(45)25-42-21-18-37(19-22-42,36(38)47)29-16-10-7-11-17-29)35(46)40-30(23-26(2)3)31(43)24-32(44)39-20-12-15-28-13-8-6-9-14-28/h6-11,13-14,16-17,26-27,30-31,34,43H,5,12,15,18-25H2,1-4H3,(H2,38,47)(H,39,44)(H,40,46)(H,41,45) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| 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 |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146788
(4-Methyl-2-[2-(6-oxo-3-phenyl-5,6-dihydro-4H-pyrid...)Show SMILES CCCc1c(O)c2[nH]c(CCN3N=C(CCC3=O)c3ccccc3)nc2n(C)c1=O |c:12| Show InChI InChI=1S/C22H25N5O3/c1-3-7-15-20(29)19-21(26(2)22(15)30)24-17(23-19)12-13-27-18(28)11-10-16(25-27)14-8-5-4-6-9-14/h4-6,8-9,29H,3,7,10-13H2,1-2H3,(H,23,24) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 760 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146784
(4-Methyl-2-[3-(6-oxo-3-phenyl-5,6-dihydro-4H-pyrid...)Show SMILES CCCc1c(O)c2[nH]c(CCCN3N=C(CCC3=O)c3ccccc3)nc2n(C)c1=O |c:13| Show InChI InChI=1S/C23H27N5O3/c1-3-8-16-21(30)20-22(27(2)23(16)31)25-18(24-20)11-7-14-28-19(29)13-12-17(26-28)15-9-5-4-6-10-15/h4-6,9-10,30H,3,7-8,11-14H2,1-2H3,(H,24,25) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 810 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50146767
(3-Hydroxy-4-{4-methyl-2-[2-(naphthalen-2-yloxy)-ac...)Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)COc1ccc2ccccc2c1 Show InChI InChI=1S/C33H43N3O5/c1-4-5-17-34-31(38)21-30(37)28(19-24-11-7-6-8-12-24)36-33(40)29(18-23(2)3)35-32(39)22-41-27-16-15-25-13-9-10-14-26(25)20-27/h6-16,20,23,28-30,37H,4-5,17-19,21-22H2,1-3H3,(H,34,38)(H,35,39)(H,36,40) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 920 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50071556
(CHEMBL74943 | N-[(1S,2S)-1-(1-Benzyl-3-butylcarbam...)Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc(CN2CCCC2)cc1)[C@@H](C)CC Show InChI InChI=1S/C33H48N4O4/c1-4-6-18-34-30(39)22-29(38)28(21-25-12-8-7-9-13-25)35-33(41)31(24(3)5-2)36-32(40)27-16-14-26(15-17-27)23-37-19-10-11-20-37/h7-9,12-17,24,28-29,31,38H,4-6,10-11,18-23H2,1-3H3,(H,34,39)(H,35,41)(H,36,40)/t24-,28?,29?,31-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146794
(2-[3-(3-Chloro-6-oxo-5,6-dihydro-4H-pyridazin-1-yl...)Show SMILES CCCc1c(O)c2[nH]c(CCCN3N=C(Cl)CCC3=O)nc2n(C)c1=O |t:13| Show InChI InChI=1S/C17H22ClN5O3/c1-3-5-10-15(25)14-16(22(2)17(10)26)20-12(19-14)6-4-9-23-13(24)8-7-11(18)21-23/h25H,3-9H2,1-2H3,(H,19,20) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50146793
(3-Hydroxy-4-{2-[2-(naphthalen-2-yloxy)-acetylamino...)Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)COc1ccc2ccccc2c1 Show InChI InChI=1S/C36H41N3O5/c1-2-3-20-37-34(41)24-33(40)31(21-26-12-6-4-7-13-26)39-36(43)32(22-27-14-8-5-9-15-27)38-35(42)25-44-30-19-18-28-16-10-11-17-29(28)23-30/h4-19,23,31-33,40H,2-3,20-22,24-25H2,1H3,(H,37,41)(H,38,42)(H,39,43) | PDB
MMDB
NCI pathway
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 |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50146770
(CHEMBL94646 | N-(1-{1-[1-Hydroxy-2-(3-phenyl-propy...)Show SMILES CCC(C)C(NC(=O)c1ccc(CNC)cc1)C(=O)NC(CC(C)C)C(O)CC(=O)NCCCc1ccccc1 Show InChI InChI=1S/C32H48N4O4/c1-6-23(4)30(36-31(39)26-16-14-25(15-17-26)21-33-5)32(40)35-27(19-22(2)3)28(37)20-29(38)34-18-10-13-24-11-8-7-9-12-24/h7-9,11-12,14-17,22-23,27-28,30,33,37H,6,10,13,18-21H2,1-5H3,(H,34,38)(H,35,40)(H,36,39) | PDB
MMDB
NCI pathway
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 |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50146776
(3-Hydroxy-4-{2-[2-(5-methoxy-2-methyl-phenyl)-acet...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1cc(OC)ccc1C)C(C)C Show InChI InChI=1S/C27H45N3O5/c1-8-9-12-28-24(32)16-23(31)22(13-17(2)3)29-27(34)26(18(4)5)30-25(33)15-20-14-21(35-7)11-10-19(20)6/h10-11,14,17-18,22-23,26,31H,8-9,12-13,15-16H2,1-7H3,(H,28,32)(H,29,34)(H,30,33) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| 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 |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50146778
(3-Hydroxy-4-{2-[2-(5-methoxy-2-methyl-phenyl)-acet...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1cc(OC)ccc1C)c1ccccc1 Show InChI InChI=1S/C30H43N3O5/c1-6-7-15-31-27(35)19-26(34)25(16-20(2)3)32-30(37)29(22-11-9-8-10-12-22)33-28(36)18-23-17-24(38-5)14-13-21(23)4/h8-14,17,20,25-26,29,34H,6-7,15-16,18-19H2,1-5H3,(H,31,35)(H,32,37)(H,33,36) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146791
(4,6-Dimethyl-2-[4-(6-oxo-3-phenyl-5,6-dihydro-4H-p...)Show SMILES Cc1c(O)c2[nH]c(CCCCN3N=C(CCC3=O)c3ccccc3)nc2n(C)c1=O |c:12| Show InChI InChI=1S/C22H25N5O3/c1-14-20(29)19-21(26(2)22(14)30)24-17(23-19)10-6-7-13-27-18(28)12-11-16(25-27)15-8-4-3-5-9-15/h3-5,8-9,29H,6-7,10-13H2,1-2H3,(H,23,24) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.12E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146774
(4-Methyl-2-(6-oxo-3-phenyl-5,6-dihydro-4H-pyridazi...)Show SMILES CCCc1c(O)c2[nH]c(CN3N=C(CCC3=O)c3ccccc3)nc2n(C)c1=O |c:11| Show InChI InChI=1S/C21H23N5O3/c1-3-7-14-19(28)18-20(25(2)21(14)29)23-16(22-18)12-26-17(27)11-10-15(24-26)13-8-5-4-6-9-13/h4-6,8-9,28H,3,7,10-12H2,1-2H3,(H,22,23) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.27E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50146775
(3-Hydroxy-4-{2-[2-(5-methoxy-2-methyl-phenyl)-acet...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)Cc1cc(OC)ccc1C)C(C)CC Show InChI InChI=1S/C28H47N3O5/c1-8-10-13-29-25(33)17-24(32)23(14-18(3)4)30-28(35)27(19(5)9-2)31-26(34)16-21-15-22(36-7)12-11-20(21)6/h11-12,15,18-19,23-24,27,32H,8-10,13-14,16-17H2,1-7H3,(H,29,33)(H,30,35)(H,31,34) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 2.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50146773
(1-[(1-{1-[1-Hydroxy-2-(3-phenyl-propylcarbamoyl)-e...)Show SMILES CCC(C)C(NC(=O)CN1CCC(CC1)(C(N)=O)c1ccccc1)C(=O)NC(CC(C)C)C(O)CC(=O)NCCCc1ccccc1 Show InChI InChI=1S/C37H55N5O5/c1-5-27(4)34(41-33(45)25-42-21-18-37(19-22-42,36(38)47)29-16-10-7-11-17-29)35(46)40-30(23-26(2)3)31(43)24-32(44)39-20-12-15-28-13-8-6-9-14-28/h6-11,13-14,16-17,26-27,30-31,34,43H,5,12,15,18-25H2,1-4H3,(H2,38,47)(H,39,44)(H,40,46)(H,41,45) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 3.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Cathepsin D
(Homo sapiens (Human)) | BDBM50146763
(1-({1-[1-(2-Butylcarbamoyl-1-hydroxy-ethyl)-3-meth...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CN1CCC(CC1)(C(N)=O)c1ccccc1)C(C)CC Show InChI InChI=1S/C32H53N5O5/c1-6-8-16-34-27(39)20-26(38)25(19-22(3)4)35-30(41)29(23(5)7-2)36-28(40)21-37-17-14-32(15-18-37,31(33)42)24-12-10-9-11-13-24/h9-13,22-23,25-26,29,38H,6-8,14-21H2,1-5H3,(H2,33,42)(H,34,39)(H,35,41)(H,36,40) | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.50E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards human cathepsin D. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146767
(3-Hydroxy-4-{4-methyl-2-[2-(naphthalen-2-yloxy)-ac...)Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)COc1ccc2ccccc2c1 Show InChI InChI=1S/C33H43N3O5/c1-4-5-17-34-31(38)21-30(37)28(19-24-11-7-6-8-12-24)36-33(40)29(18-23(2)3)35-32(39)22-41-27-16-15-25-13-9-10-14-26(25)20-27/h6-16,20,23,28-30,37H,4-5,17-19,21-22H2,1-3H3,(H,34,38)(H,35,39)(H,36,40) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.60E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146764
(3-Hydroxy-4-{2-[2-(naphthalen-2-yloxy)-acetylamino...)Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(NC(=O)COc1ccc2ccccc2c1)c1ccccc1 Show InChI InChI=1S/C35H39N3O5/c1-2-3-20-36-32(40)23-31(39)30(21-25-12-6-4-7-13-25)37-35(42)34(27-15-8-5-9-16-27)38-33(41)24-43-29-19-18-26-14-10-11-17-28(26)22-29/h4-19,22,30-31,34,39H,2-3,20-21,23-24H2,1H3,(H,36,40)(H,37,42)(H,38,41) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146781
(4,6-Dimethyl-2-[2-(6-oxo-3-phenyl-5,6-dihydro-4H-p...)Show SMILES Cc1c(O)c2[nH]c(CCN3N=C(CCC3=O)c3ccccc3)nc2n(C)c1=O |c:10| Show InChI InChI=1S/C20H21N5O3/c1-12-18(27)17-19(24(2)20(12)28)22-15(21-17)10-11-25-16(26)9-8-14(23-25)13-6-4-3-5-7-13/h3-7,27H,8-11H2,1-2H3,(H,21,22) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 6.10E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146782
(2-[3-(3-Chloro-6-oxo-5,6-dihydro-4H-pyridazin-1-yl...)Show SMILES Cc1c(O)c2[nH]c(CCCN3N=C(Cl)CCC3=O)nc2n(C)c1=O |t:11| Show InChI InChI=1S/C15H18ClN5O3/c1-8-13(23)12-14(20(2)15(8)24)18-10(17-12)4-3-7-21-11(22)6-5-9(16)19-21/h23H,3-7H2,1-2H3,(H,17,18) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 8.80E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146786
(2-(3-Chloro-6-oxo-5,6-dihydro-4H-pyridazin-1-ylmet...)Show SMILES CCCc1c(O)c2[nH]c(CN3N=C(Cl)CCC3=O)nc2n(C)c1=O |t:11| Show InChI InChI=1S/C15H18ClN5O3/c1-3-4-8-13(23)12-14(20(2)15(8)24)18-10(17-12)7-21-11(22)6-5-9(16)19-21/h23H,3-7H2,1-2H3,(H,17,18) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 9.20E+3 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146792
(4,6-Dimethyl-2-[3-(6-oxo-3-phenyl-5,6-dihydro-4H-p...)Show SMILES Cc1c(O)c2[nH]c(CCCN3N=C(CCC3=O)c3ccccc3)nc2n(C)c1=O |c:11| Show InChI InChI=1S/C21H23N5O3/c1-13-19(28)18-20(25(2)21(13)29)23-16(22-18)9-6-12-26-17(27)11-10-15(24-26)14-7-4-3-5-8-14/h3-5,7-8,28H,6,9-12H2,1-2H3,(H,22,23) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.08E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146793
(3-Hydroxy-4-{2-[2-(naphthalen-2-yloxy)-acetylamino...)Show SMILES CCCCNC(=O)CC(O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)COc1ccc2ccccc2c1 Show InChI InChI=1S/C36H41N3O5/c1-2-3-20-37-34(41)24-33(40)31(21-26-12-6-4-7-13-26)39-36(43)32(22-27-14-8-5-9-15-27)38-35(42)25-44-30-19-18-28-16-10-11-17-29(28)23-30/h4-19,23,31-33,40H,2-3,20-22,24-25H2,1H3,(H,37,41)(H,38,42)(H,39,43) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.20E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146780
(4,6-Dimethyl-2-[3-(6-oxo-5,6-dihydro-4H-pyridazin-...)Show SMILES Cc1c(O)c2[nH]c(CCCN3N=CCCC3=O)nc2n(C)c1=O |c:11| Show InChI InChI=1S/C15H19N5O3/c1-9-13(22)12-14(19(2)15(9)23)18-10(17-12)5-4-8-20-11(21)6-3-7-16-20/h7,22H,3-6,8H2,1-2H3,(H,17,18) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.27E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146785
(4,6-Dimethyl-2-[2-(6-oxo-5,6-dihydro-4H-pyridazin-...)Show SMILES Cc1c(O)c2[nH]c(CCN3N=CCCC3=O)nc2n(C)c1=O |c:10| Show InChI InChI=1S/C14H17N5O3/c1-8-12(21)11-13(18(2)14(8)22)17-9(16-11)5-7-19-10(20)4-3-6-15-19/h6,21H,3-5,7H2,1-2H3,(H,16,17) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.28E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146787
(2-[2-(3-Chloro-6-oxo-5,6-dihydro-4H-pyridazin-1-yl...)Show SMILES Cc1c(O)c2[nH]c(CCN3N=C(Cl)CCC3=O)nc2n(C)c1=O |t:10| Show InChI InChI=1S/C14H16ClN5O3/c1-7-12(22)11-13(19(2)14(7)23)17-9(16-11)5-6-20-10(21)4-3-8(15)18-20/h22H,3-6H2,1-2H3,(H,16,17) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 1.47E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Plasmepsin II
(Plasmodium falciparum) | BDBM50146766
(2-[2-(Naphthalen-2-yloxy)-acetylamino]-pentanedioi...)Show SMILES CCCCNC(=O)CC(O)C(CC(C)C)NC(=O)C(CCC(N)=O)NC(=O)COc1ccc2ccccc2c1 Show InChI InChI=1S/C29H42N4O6/c1-4-5-14-31-27(36)17-25(34)24(15-19(2)3)33-29(38)23(12-13-26(30)35)32-28(37)18-39-22-11-10-20-8-6-7-9-21(20)16-22/h6-11,16,19,23-25,34H,4-5,12-15,17-18H2,1-3H3,(H2,30,35)(H,31,36)(H,32,37)(H,33,38) | PDB
MMDB
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >3.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity towards plasmepsin-2 in Plasmodium falciparum. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146790
(4,6-Dimethyl-2-(6-oxo-3-phenyl-5,6-dihydro-4H-pyri...)Show SMILES Cc1c(O)c2[nH]c(CN3N=C(CCC3=O)c3ccccc3)nc2n(C)c1=O |c:9| Show InChI InChI=1S/C19H19N5O3/c1-11-17(26)16-18(23(2)19(11)27)21-14(20-16)10-24-15(25)9-8-13(22-24)12-6-4-3-5-7-12/h3-7,26H,8-10H2,1-2H3,(H,20,21) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| 5.38E+4 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
Adenosine receptor A1
(Homo sapiens (Human)) | BDBM50146796
(2-(3-Chloro-6-oxo-5,6-dihydro-4H-pyridazin-1-ylmet...)Show SMILES Cc1c(O)c2[nH]c(CN3N=C(Cl)CCC3=O)nc2n(C)c1=O |t:9| Show InChI InChI=1S/C13H14ClN5O3/c1-6-11(21)10-12(18(2)13(6)22)16-8(15-10)5-19-9(20)4-3-7(14)17-19/h21H,3-5H2,1-2H3,(H,15,16) | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
DrugBank
antibodypedia
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
Universitat Pompeu Fabra
Curated by ChEMBL
| Assay Description
Binding affinity at adenosine A1 receptor. |
J Med Chem 47: 2805-15 (2004)
Article DOI: 10.1021/jm0311240
BindingDB Entry DOI: 10.7270/Q22J6CMN |
More data for this
Ligand-Target Pair | |
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