Found 58 hits with Last Name = 'tyrrell' and Initial = 'dl' 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
UniProtKB/TrEMBL
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
UniProtKB/TrEMBL
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 | |
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
UniProtKB/TrEMBL
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 | |
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
UniProtKB/TrEMBL
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) | BDBM640398
(Synthesis of N-[(2S)-3-cyclopropyl-1-({(2S)-4-hydr...)Show SMILES OCC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2cccc(F)c2[nH]1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM640395
(Synthesis of N-[(2S)-3-cyclopropyl-1-({(2S)-4-hydr...)Show SMILES OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2cc(F)cc(F)c2[nH]1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM640396
(Synthesis of 7-chloro-N-[(2S)-3-cyclopropyl-1-({(2...)Show SMILES OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2cccc(Cl)c2[nH]1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
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
UniProtKB/TrEMBL
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 | |
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
UniProtKB/TrEMBL
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) | 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
UniProtKB/TrEMBL
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) | 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
UniProtKB/TrEMBL
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
UniProtKB/TrEMBL
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) | 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
UniProtKB/TrEMBL
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
UniProtKB/TrEMBL
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) | 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
UniProtKB/TrEMBL
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
UniProtKB/TrEMBL
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
UniProtKB/TrEMBL
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 | |
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
UniProtKB/TrEMBL
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
UniProtKB/TrEMBL
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 | |
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
UniProtKB/TrEMBL
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
UniProtKB/TrEMBL
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 | |
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 | |
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
UniProtKB/TrEMBL
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 | |
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
UniProtKB/TrEMBL
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 | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM640397
(Synthesis of N-[(2S)-3-cyclopropyl-1-({(2S)-4-hydr...)Show SMILES OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2cccc(F)c2[nH]1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM640393
(Synthesis of N-[(2S)-3-cyclopropyl-1-({(2S)-4-hydr...)Show SMILES OCC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2cc(F)cc(F)c2[nH]1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM640394
(Synthesis of 7-chloro-N-[(2S)-3-cyclopropyl-1-({(2...)Show SMILES OCC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2cccc(Cl)c2[nH]1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
More data for this
Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM640399
(Synthesis of (3S)-3-{[3-cyclopropyl-N-(5,7-difluor...)Show SMILES CC(C)[C@H](N)C(=O)OCC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)[C@H](CC1CC1)NC(=O)c1cc2cc(F)cc(F)c2[nH]1 |r| | PDB
MMDB
NCI pathway
Reactome pathway
KEGG
UniProtKB/SwissProt
UniProtKB/TrEMBL
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| | n/a | n/a | <50 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
|
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
UniProtKB/TrEMBL
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) | 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
UniProtKB/TrEMBL
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) | 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
UniProtKB/TrEMBL
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
UniProtKB/TrEMBL
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 | |
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
UniProtKB/TrEMBL
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 | |
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
UniProtKB/TrEMBL
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) | 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
UniProtKB/TrEMBL
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 | |
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
UniProtKB/TrEMBL
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 | |
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 | |
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 | |
Procathepsin L
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 640 | 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)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 700 | 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 B
(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 | 1.40E+3 | 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 | |
Procathepsin L
(Homo sapiens (Human)) | 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
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.45E+3 | 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 | |
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