Found 63 hits with Last Name = 'shields' 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 |
|---|
Procathepsin L
(Homo sapiens (Human)) | BDBM419133
(BDBM429386 | GC376)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 0.25 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476968
(SARS-CoV-2 3CLP and CoV inhibitor 15h)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C34H36F6N4O7/c1-17(2)13-24(44-31(48)25-15-19-22(42-25)10-5-11-27(19)50-3)30(47)43-23(14-18-7-6-12-41-29(18)46)26(45)16-51-32(49)28-20(33(35,36)37)8-4-9-21(28)34(38,39)40/h4-5,8-11,15,17-18,23-24,42H,6-7,12-14,16H2,1-3H3,(H,41,46)(H,43,47)(H,44,48)/t18-,23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476970
(SARS-CoV-2 3CLP and CoV inhibitor 15j)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1cccnc1 Show InChI InChI=1S/C31H37N5O7/c1-18(2)13-24(36-30(40)25-15-21-22(34-25)9-4-10-27(21)42-3)29(39)35-23(14-19-7-6-12-33-28(19)38)26(37)17-43-31(41)20-8-5-11-32-16-20/h4-5,8-11,15-16,18-19,23-24,34H,6-7,12-14,17H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t19-,23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Proteasome subunit beta type-8
(Homo sapiens (Human)) | BDBM50277781
((2S)-2-[(2S)-2-[(5-ethoxy-1,2-oxazol-3-yl)formamid...)Show SMILES CCOc1cc(no1)C(=O)N[C@@H](COC)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 |r| Show InChI InChI=1S/C26H34N4O9/c1-5-37-21-12-18(30-39-21)23(32)28-20(14-36-4)25(34)29-19(13-35-3)24(33)27-17(22(31)26(2)15-38-26)11-16-9-7-6-8-10-16/h6-10,12,17,19-20H,5,11,13-15H2,1-4H3,(H,27,33)(H,28,32)(H,29,34)/t17-,19-,20-,26+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 5 | n/a | n/a | n/a | n/a | n/a | n/a |
Proteolix, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA |
J Med Chem 52: 3028-38 (2009)
Article DOI: 10.1021/jm801329v
BindingDB Entry DOI: 10.7270/Q2ZW1KS0 |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476967
(SARS-CoV-2 3CLP and CoV inhibitor 15g)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1c(Cl)cccc1Cl Show InChI InChI=1S/C32H36Cl2N4O7/c1-17(2)13-24(38-31(42)25-15-19-22(36-25)10-5-11-27(19)44-3)30(41)37-23(14-18-7-6-12-35-29(18)40)26(39)16-45-32(43)28-20(33)8-4-9-21(28)34/h4-5,8-11,15,17-18,23-24,36H,6-7,12-14,16H2,1-3H3,(H,35,40)(H,37,41)(H,38,42)/t18-,23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 6.40 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Proteasome subunit beta type-8
(Homo sapiens (Human)) | BDBM50069989
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O |r| Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
MMDB
PC cid
PC sid
PDB
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 8.10 | n/a | n/a | n/a | n/a | n/a | n/a |
Proteolix, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA |
J Med Chem 52: 3028-38 (2009)
Article DOI: 10.1021/jm801329v
BindingDB Entry DOI: 10.7270/Q2ZW1KS0 |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50594616
(CHEMBL5170425)Show SMILES COc1cc(Cl)cc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C#N |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 9.10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476964
(SARS-CoV-2 3CLP and CoV inhibitor 15d)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)C1(C)OCCCO1 Show InChI InChI=1S/C31H42N4O9/c1-18(2)14-23(35-29(39)24-16-20-21(33-24)9-5-10-26(20)41-4)28(38)34-22(15-19-8-6-11-32-27(19)37)25(36)17-42-30(40)31(3)43-12-7-13-44-31/h5,9-10,16,18-19,22-23,33H,6-8,11-15,17H2,1-4H3,(H,32,37)(H,34,38)(H,35,39)/t19-,22-,23-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
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 Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50594612
(CHEMBL5185160)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C#N |r| | PDB
MMDB
NCI pathway
Reactome pathway
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 |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Proteasome subunit beta type-8
(Homo sapiens (Human)) | BDBM50277889
(CARFILZOMIB | CHEMBL451887)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 |r| Show InChI InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
CHEMBL
DrugBank
MCE
PC cid
PC sid
UniChem
Patents
Similars
| DrugBank
Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
Proteolix, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA |
J Med Chem 52: 3028-38 (2009)
Article DOI: 10.1021/jm801329v
BindingDB Entry DOI: 10.7270/Q2ZW1KS0 |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50594614
(CHEMBL5190756)Show SMILES CC(C)C[C@H](NC(=O)c1cc2c(OC(F)(F)F)cccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C#N |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476973
(SARS-CoV-2 3CLP and CoV inhibitor 15m)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1c(C)nc(C)cc1C(F)(F)F Show InChI InChI=1S/C34H40F3N5O7/c1-17(2)12-25(42-32(46)26-15-21-23(40-26)9-6-10-28(21)48-5)31(45)41-24(14-20-8-7-11-38-30(20)44)27(43)16-49-33(47)29-19(4)39-18(3)13-22(29)34(35,36)37/h6,9-10,13,15,17,20,24-25,40H,7-8,11-12,14,16H2,1-5H3,(H,38,44)(H,41,45)(H,42,46)/t20-,24-,25-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM582824
(US11524940, Compound 1149)Show SMILES COc1cc(Cl)cc2[nH]c(cc12)C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C#N |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM420298
(CVD-0006356 | PF-00835231 | PF-0835231 | US1152494...)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO Show InChI InChI=1S/C24H32N4O6/c1-13(2)9-18(23(32)27-17(20(30)12-29)10-14-7-8-25-22(14)31)28-24(33)19-11-15-16(26-19)5-4-6-21(15)34-3/h4-6,11,13-14,17-18,26,29H,7-10,12H2,1-3H3,(H,25,31)(H,27,32)(H,28,33)/t14-,17-,18-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
MCE
PDB
UniChem
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476972
(SARS-CoV-2 3CLP and CoV inhibitor 15l)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1c(C)cc(C)nc1C Show InChI InChI=1S/C34H43N5O7/c1-18(2)13-26(39-33(43)27-16-23-24(37-27)10-7-11-29(23)45-6)32(42)38-25(15-22-9-8-12-35-31(22)41)28(40)17-46-34(44)30-19(3)14-20(4)36-21(30)5/h7,10-11,14,16,18,22,25-26,37H,8-9,12-13,15,17H2,1-6H3,(H,35,41)(H,38,42)(H,39,43)/t22-,25-,26-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476959
(SARS-CoV-2 3CLP and CoV inhibitor 5)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)CO Show InChI InChI=1S/C25H34N4O6/c1-14(2)10-19(29-25(34)20-12-16-17(27-20)7-4-8-22(16)35-3)24(33)28-18(21(31)13-30)11-15-6-5-9-26-23(15)32/h4,7-8,12,14-15,18-19,27,30H,5-6,9-11,13H2,1-3H3,(H,26,32)(H,28,33)(H,29,34)/t15-,18-,19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476963
(SARS-CoV-2 3CLP and CoV inhibitor 15c)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)C(C)(C)C(F)(F)F Show InChI InChI=1S/C30H39F3N4O7/c1-16(2)12-21(37-27(41)22-14-18-19(35-22)9-6-10-24(18)43-5)26(40)36-20(13-17-8-7-11-34-25(17)39)23(38)15-44-28(42)29(3,4)30(31,32)33/h6,9-10,14,16-17,20-21,35H,7-8,11-13,15H2,1-5H3,(H,34,39)(H,36,40)(H,37,41)/t17-,20-,21-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476959
(SARS-CoV-2 3CLP and CoV inhibitor 5)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)CO Show InChI InChI=1S/C25H34N4O6/c1-14(2)10-19(29-25(34)20-12-16-17(27-20)7-4-8-22(16)35-3)24(33)28-18(21(31)13-30)11-15-6-5-9-26-23(15)32/h4,7-8,12,14-15,18-19,27,30H,5-6,9-11,13H2,1-3H3,(H,26,32)(H,28,33)(H,29,34)/t15-,18-,19-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 20 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Proteasome subunit beta type-8
(Homo sapiens (Human)) | BDBM50277779
(CHEMBL484003 | N-((S)-3-methoxy-1-((S)-3-methoxy-1...)Show SMILES COC[C@H](NC(=O)[C@H](COC)NC(=O)c1cc(C)on1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 |r| Show InChI InChI=1S/C25H32N4O8/c1-15-10-18(29-37-15)22(31)27-20(13-35-4)24(33)28-19(12-34-3)23(32)26-17(21(30)25(2)14-36-25)11-16-8-6-5-7-9-16/h5-10,17,19-20H,11-14H2,1-4H3,(H,26,32)(H,27,31)(H,28,33)/t17-,19-,20-,25+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 21 | n/a | n/a | n/a | n/a | n/a | n/a |
Proteolix, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA |
J Med Chem 52: 3028-38 (2009)
Article DOI: 10.1021/jm801329v
BindingDB Entry DOI: 10.7270/Q2ZW1KS0 |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476974
(SARS-CoV-2 3CLP and CoV inhibitor 15n)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1c(C)nc(C)nc1C Show InChI InChI=1S/C33H42N6O7/c1-17(2)13-25(39-32(43)26-15-22-23(37-26)10-7-11-28(22)45-6)31(42)38-24(14-21-9-8-12-34-30(21)41)27(40)16-46-33(44)29-18(3)35-20(5)36-19(29)4/h7,10-11,15,17,21,24-25,37H,8-9,12-14,16H2,1-6H3,(H,34,41)(H,38,42)(H,39,43)/t21-,24-,25-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476962
(SARS-CoV-2 3CLP and CoV inhibitor 15b)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)C(C)(C)C#N Show InChI InChI=1S/C30H39N5O7/c1-17(2)12-22(35-28(39)23-14-19-20(33-23)9-6-10-25(19)41-5)27(38)34-21(13-18-8-7-11-32-26(18)37)24(36)15-42-29(40)30(3,4)16-31/h6,9-10,14,17-18,21-22,33H,7-8,11-13,15H2,1-5H3,(H,32,37)(H,34,38)(H,35,39)/t18-,21-,22-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 22 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Proteasome subunit beta type-8
(Homo sapiens (Human)) | BDBM50277815
(3-methoxy-N-((S)-3-methoxy-1-((S)-3-methoxy-1-((S)...)Show SMILES COC[C@H](NC(=O)[C@H](COC)NC(=O)c1cc(OC)no1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 |r| Show InChI InChI=1S/C22H34N4O9/c1-12(2)7-13(18(27)22(3)11-34-22)23-19(28)14(9-31-4)24-20(29)15(10-32-5)25-21(30)16-8-17(33-6)26-35-16/h8,12-15H,7,9-11H2,1-6H3,(H,23,28)(H,24,29)(H,25,30)/t13-,14-,15-,22+/m0/s1 | PDB
Reactome pathway
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 |
Proteolix, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA |
J Med Chem 52: 3028-38 (2009)
Article DOI: 10.1021/jm801329v
BindingDB Entry DOI: 10.7270/Q2ZW1KS0 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM419133
(BDBM429386 | GC376)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50594615
(CHEMBL5204224)Show SMILES CCOc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C#N |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 24 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476971
(SARS-CoV-2 3CLP and CoV inhibitor 15k)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1ccncc1 Show InChI InChI=1S/C31H37N5O7/c1-18(2)14-24(36-30(40)25-16-21-22(34-25)7-4-8-27(21)42-3)29(39)35-23(15-20-6-5-11-33-28(20)38)26(37)17-43-31(41)19-9-12-32-13-10-19/h4,7-10,12-13,16,18,20,23-24,34H,5-6,11,14-15,17H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t20-,23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
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 Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Proteasome subunit beta type-8
(Homo sapiens (Human)) | BDBM50277816
(3-methoxy-N-((S)-3-methoxy-1-((S)-3-methoxy-1-((S)...)Show SMILES COC[C@H](NC(=O)[C@H](COC)NC(=O)c1cc(OC)no1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 |r| Show InChI InChI=1S/C25H32N4O9/c1-25(14-37-25)21(30)16(10-15-8-6-5-7-9-15)26-22(31)17(12-34-2)27-23(32)18(13-35-3)28-24(33)19-11-20(36-4)29-38-19/h5-9,11,16-18H,10,12-14H2,1-4H3,(H,26,31)(H,27,32)(H,28,33)/t16-,17-,18-,25+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 36 | n/a | n/a | n/a | n/a | n/a | n/a |
Proteolix, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA |
J Med Chem 52: 3028-38 (2009)
Article DOI: 10.1021/jm801329v
BindingDB Entry DOI: 10.7270/Q2ZW1KS0 |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM496896
(US11312704, Compound 101 | US11351149, Example 49 ...)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N Show InChI InChI=1S/C23H29N5O4/c1-13(2)9-18(22(30)26-15(12-24)10-14-7-8-25-21(14)29)28-23(31)19-11-16-17(27-19)5-4-6-20(16)32-3/h4-6,11,13-15,18,27H,7-10H2,1-3H3,(H,25,29)(H,26,30)(H,28,31)/t14-,15-,18-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM423462
(US11753373, Compound A-5-a | WO2006061714, P38.2 |...)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C23H30N4O5/c1-13(2)9-18(22(30)25-15(12-28)10-14-7-8-24-21(14)29)27-23(31)19-11-16-17(26-19)5-4-6-20(16)32-3/h4-6,11-15,18,26H,7-10H2,1-3H3,(H,24,29)(H,25,30)(H,27,31)/t14-,15-,18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Proteasome subunit beta type-8
(Homo sapiens (Human)) | BDBM50277780
(5-ethoxy-N-((S)-3-methoxy-1-((S)-3-methoxy-1-((S)-...)Show SMILES CCOc1cc(no1)C(=O)N[C@@H](COC)C(=O)N[C@@H](COC)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 |r| Show InChI InChI=1S/C23H36N4O9/c1-7-34-18-9-15(27-36-18)20(29)25-17(11-33-6)22(31)26-16(10-32-5)21(30)24-14(8-13(2)3)19(28)23(4)12-35-23/h9,13-14,16-17H,7-8,10-12H2,1-6H3,(H,24,30)(H,25,29)(H,26,31)/t14-,16-,17-,23+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 41 | n/a | n/a | n/a | n/a | n/a | n/a |
Proteolix, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA |
J Med Chem 52: 3028-38 (2009)
Article DOI: 10.1021/jm801329v
BindingDB Entry DOI: 10.7270/Q2ZW1KS0 |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50594613
(CHEMBL5189649)Show SMILES CC(C)C[C@H](NC(=O)c1cc2c3OCCc3ccc2[nH]1)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C#N |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 49 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM476972
(SARS-CoV-2 3CLP and CoV inhibitor 15l)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1c(C)cc(C)nc1C Show InChI InChI=1S/C34H43N5O7/c1-18(2)13-26(39-33(43)27-16-23-24(37-27)10-7-11-29(23)45-6)32(42)38-25(15-22-9-8-12-35-31(22)41)28(40)17-46-34(44)30-19(3)14-20(4)36-21(30)5/h7,10-11,14,16,18,22,25-26,37H,8-9,12-13,15,17H2,1-6H3,(H,35,41)(H,38,42)(H,39,43)/t22-,25-,26-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 52 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM423462
(US11753373, Compound A-5-a | WO2006061714, P38.2 |...)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C23H30N4O5/c1-13(2)9-18(22(30)25-15(12-28)10-14-7-8-24-21(14)29)27-23(31)19-11-16-17(26-19)5-4-6-20(16)32-3/h4-6,11-15,18,26H,7-10H2,1-3H3,(H,24,29)(H,25,30)(H,27,31)/t14-,15-,18-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 60 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476966
(SARS-CoV-2 3CLP and CoV inhibitor 15f)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1ccccc1 Show InChI InChI=1S/C32H38N4O7/c1-19(2)15-25(36-31(40)26-17-22-23(34-26)12-7-13-28(22)42-3)30(39)35-24(16-21-11-8-14-33-29(21)38)27(37)18-43-32(41)20-9-5-4-6-10-20/h4-7,9-10,12-13,17,19,21,24-25,34H,8,11,14-16,18H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t21-,24-,25-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 64 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476961
(SARS-CoV-2 3CLP and CoV inhibitor 15a)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)C(C)(C)C Show InChI InChI=1S/C30H42N4O7/c1-17(2)13-22(34-28(38)23-15-19-20(32-23)10-7-11-25(19)40-6)27(37)33-21(14-18-9-8-12-31-26(18)36)24(35)16-41-29(39)30(3,4)5/h7,10-11,15,17-18,21-22,32H,8-9,12-14,16H2,1-6H3,(H,31,36)(H,33,37)(H,34,38)/t18-,21-,22-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 64 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476975
(SARS-CoV-2 3CLP and CoV inhibitor 15o)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1c(C)nn(C)c1C Show InChI InChI=1S/C32H42N6O7/c1-17(2)13-24(36-31(42)25-15-21-22(34-25)10-7-11-27(21)44-6)30(41)35-23(14-20-9-8-12-33-29(20)40)26(39)16-45-32(43)28-18(3)37-38(5)19(28)4/h7,10-11,15,17,20,23-24,34H,8-9,12-14,16H2,1-6H3,(H,33,40)(H,35,41)(H,36,42)/t20-,23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 72 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Proteasome subunit beta type-8
(Homo sapiens (Human)) | BDBM50277818
(2-Me-5-thiazole-Ser(OMe)-Ser(OMe)-Phe-ketoepoxide ...)Show SMILES COC[C@H](NC(=O)[C@H](COC)NC(=O)c1cnc(C)o1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 |r| Show InChI InChI=1S/C25H32N4O8/c1-15-26-11-20(37-15)24(33)29-19(13-35-4)23(32)28-18(12-34-3)22(31)27-17(21(30)25(2)14-36-25)10-16-8-6-5-7-9-16/h5-9,11,17-19H,10,12-14H2,1-4H3,(H,27,31)(H,28,32)(H,29,33)/t17-,18-,19-,25+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 82 | n/a | n/a | n/a | n/a | n/a | n/a |
Proteolix, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA |
J Med Chem 52: 3028-38 (2009)
Article DOI: 10.1021/jm801329v
BindingDB Entry DOI: 10.7270/Q2ZW1KS0 |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476965
(SARS-CoV-2 3CLP and CoV inhibitor 15e)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)C1(CCCCC1)C(F)(F)F Show InChI InChI=1S/C33H43F3N4O7/c1-19(2)15-24(40-30(44)25-17-21-22(38-25)10-7-11-27(21)46-3)29(43)39-23(16-20-9-8-14-37-28(20)42)26(41)18-47-31(45)32(33(34,35)36)12-5-4-6-13-32/h7,10-11,17,19-20,23-24,38H,4-6,8-9,12-16,18H2,1-3H3,(H,37,42)(H,39,43)(H,40,44)/t20-,23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 86 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Proteasome subunit beta type-8
(Homo sapiens (Human)) | BDBM50277778
(CHEMBL484002 | N-((S)-3-methoxy-1-((S)-3-methoxy-1...)Show SMILES COC[C@H](NC(=O)[C@H](COC)NC(=O)c1ccon1)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1 |r| Show InChI InChI=1S/C24H30N4O8/c1-24(14-35-24)20(29)17(11-15-7-5-4-6-8-15)25-22(31)18(12-33-2)27-23(32)19(13-34-3)26-21(30)16-9-10-36-28-16/h4-10,17-19H,11-14H2,1-3H3,(H,25,31)(H,26,30)(H,27,32)/t17-,18-,19-,24+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Similars
| Article
PubMed
| n/a | n/a | 93 | n/a | n/a | n/a | n/a | n/a | n/a |
Proteolix, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA |
J Med Chem 52: 3028-38 (2009)
Article DOI: 10.1021/jm801329v
BindingDB Entry DOI: 10.7270/Q2ZW1KS0 |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM476968
(SARS-CoV-2 3CLP and CoV inhibitor 15h)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C34H36F6N4O7/c1-17(2)13-24(44-31(48)25-15-19-22(42-25)10-5-11-27(19)50-3)30(47)43-23(14-18-7-6-12-41-29(18)46)26(45)16-51-32(49)28-20(33(35,36)37)8-4-9-21(28)34(38,39)40/h4-5,8-11,15,17-18,23-24,42H,6-7,12-14,16H2,1-3H3,(H,41,46)(H,43,47)(H,44,48)/t18-,23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 116 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476969
(SARS-CoV-2 3CLP and CoV inhibitor 15i)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1ccccn1 Show InChI InChI=1S/C31H37N5O7/c1-18(2)14-24(36-30(40)25-16-20-21(34-25)10-6-11-27(20)42-3)29(39)35-23(15-19-8-7-13-33-28(19)38)26(37)17-43-31(41)22-9-4-5-12-32-22/h4-6,9-12,16,18-19,23-24,34H,7-8,13-15,17H2,1-3H3,(H,33,38)(H,35,39)(H,36,40)/t19-,23-,24-/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 126 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM419133
(BDBM429386 | GC376)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m1/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| Purchase
PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM448319
(GC-376 | GC376)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C(O)S([O-])(=O)=O Show InChI InChI=1S/C21H31N3O8S/c1-13(2)10-16(24-21(28)32-12-14-6-4-3-5-7-14)19(26)23-17(20(27)33(29,30)31)11-15-8-9-22-18(15)25/h3-7,13,15-17,20,27H,8-12H2,1-2H3,(H,22,25)(H,23,26)(H,24,28)(H,29,30,31)/p-1/t15?,16-,17-,20?/m0/s1 | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 190 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Cathepsin B
(Homo sapiens (Human)) | BDBM476972
(SARS-CoV-2 3CLP and CoV inhibitor 15l)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1c(C)cc(C)nc1C Show InChI InChI=1S/C34H43N5O7/c1-18(2)13-26(39-33(43)27-16-23-24(37-27)10-7-11-29(23)45-6)32(42)38-25(15-22-9-8-12-35-31(22)41)28(40)17-46-34(44)30-19(3)14-20(4)36-21(30)5/h7,10-11,14,16,18,22,25-26,37H,8-9,12-13,15,17H2,1-6H3,(H,35,41)(H,38,42)(H,39,43)/t22-,25-,26-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 201 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Proteasome subunit beta type-8
(Homo sapiens (Human)) | BDBM50277733
((2S)-3-methoxy-2-[(2S)-3-methoxy-2-[(5-methyl-1,2-...)Show SMILES COC[C@H](NC(=O)[C@H](COC)NC(=O)c1cc(C)on1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 |r| Show InChI InChI=1S/C22H34N4O8/c1-12(2)7-14(18(27)22(4)11-33-22)23-20(29)16(9-31-5)25-21(30)17(10-32-6)24-19(28)15-8-13(3)34-26-15/h8,12,14,16-17H,7,9-11H2,1-6H3,(H,23,29)(H,24,28)(H,25,30)/t14-,16-,17-,22+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 238 | n/a | n/a | n/a | n/a | n/a | n/a |
Proteolix, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA |
J Med Chem 52: 3028-38 (2009)
Article DOI: 10.1021/jm801329v
BindingDB Entry DOI: 10.7270/Q2ZW1KS0 |
More data for this
Ligand-Target Pair | |
Procathepsin L
(Homo sapiens (Human)) | BDBM423462
(US11753373, Compound A-5-a | WO2006061714, P38.2 |...)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O Show InChI InChI=1S/C23H30N4O5/c1-13(2)9-18(22(30)25-15(12-28)10-14-7-8-24-21(14)29)27-23(31)19-11-16-17(26-19)5-4-6-20(16)32-3/h4-6,11-15,18,26H,7-10H2,1-3H3,(H,24,29)(H,25,30)(H,27,31)/t14-,15-,18-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 280 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM50594616
(CHEMBL5170425)Show SMILES COc1cc(Cl)cc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C#N |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Cathepsin S
(Homo sapiens (Human)) | BDBM476965
(SARS-CoV-2 3CLP and CoV inhibitor 15e)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)C1(CCCCC1)C(F)(F)F Show InChI InChI=1S/C33H43F3N4O7/c1-19(2)15-24(40-30(44)25-17-21-22(38-25)10-7-11-27(21)46-3)29(43)39-23(16-20-9-8-14-37-28(20)42)26(41)18-47-31(45)32(33(34,35)36)12-5-4-6-13-32/h7,10-11,17,19-20,23-24,38H,4-6,8-9,12-16,18H2,1-3H3,(H,37,42)(H,39,43)(H,40,44)/t20-,23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 444 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Cathepsin B
(Homo sapiens (Human)) | BDBM476968
(SARS-CoV-2 3CLP and CoV inhibitor 15h)Show SMILES COc1cccc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C(=O)COC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F Show InChI InChI=1S/C34H36F6N4O7/c1-17(2)13-24(44-31(48)25-15-19-22(42-25)10-5-11-27(19)50-3)30(47)43-23(14-18-7-6-12-41-29(18)46)26(45)16-51-32(49)28-20(33(35,36)37)8-4-9-21(28)34(38,39)40/h4-5,8-11,15,17-18,23-24,42H,6-7,12-14,16H2,1-3H3,(H,41,46)(H,43,47)(H,44,48)/t18-,23-,24-/m0/s1 | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 464 | n/a | n/a | n/a | n/a | n/a | n/a |
University of Alberta
| Assay Description
Pure SARS-CoV-2 3CLP was obtained as previously described in detail, and the enzymatic activity was confirmed according to an established protocol; s... |
J Med Chem (2021)
Article DOI: 10.1021/acs.jmedchem.1c00616
BindingDB Entry DOI: 10.7270/Q2BP05WB |
More data for this
Ligand-Target Pair | |
Procathepsin L
(Homo sapiens (Human)) | BDBM50594616
(CHEMBL5170425)Show SMILES COc1cc(Cl)cc2[nH]c(cc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]1CCCNC1=O)C#N |r| | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 470 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1039/d1md00247c
BindingDB Entry DOI: 10.7270/Q2HH6Q3R |
More data for this
Ligand-Target Pair | |
Proteasome subunit beta type-8
(Homo sapiens (Human)) | BDBM50277734
(CHEMBL484157 | N-((S)-3-methoxy-1-((S)-3-methoxy-1...)Show SMILES COC[C@H](NC(=O)[C@H](COC)NC(=O)c1ccon1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1 |r| Show InChI InChI=1S/C21H32N4O8/c1-12(2)8-14(17(26)21(3)11-32-21)22-19(28)15(9-30-4)24-20(29)16(10-31-5)23-18(27)13-6-7-33-25-13/h6-7,12,14-16H,8-11H2,1-5H3,(H,22,28)(H,23,27)(H,24,29)/t14-,15-,16-,21+/m0/s1 | PDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| CHEMBL
PC cid
PC sid
UniChem
Patents
Similars
| Article
PubMed
| n/a | n/a | 607 | n/a | n/a | n/a | n/a | n/a | n/a |
Proteolix, Inc.
Curated by ChEMBL
| Assay Description
Inhibition of chymotrypsin-like activity of LMP7 immunoproteasome by proteasome active site ELISA |
J Med Chem 52: 3028-38 (2009)
Article DOI: 10.1021/jm801329v
BindingDB Entry DOI: 10.7270/Q2ZW1KS0 |
More data for this
Ligand-Target Pair | |
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