Found 56 hits with Last Name = 'fong' and Initial = 'jy' 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 |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM476989
(TG-0205221)Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCNC1=O)C=O Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24?,25-,26-,27-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| 53 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM11231
(N-[(benzyloxy)carbonyl]-L-valyl-N1-((1S,2E)-4-etho...)Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r| Show InChI InChI=1S/C30H44N4O7/c1-6-40-25(35)13-12-23(17-22-14-15-31-27(22)36)32-28(37)24(16-19(2)3)33-29(38)26(20(4)5)34-30(39)41-18-21-10-8-7-9-11-21/h7-13,19-20,22-24,26H,6,14-18H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/b13-12+/t22-,23+,24-,26-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| 660 | n/a | n/a | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | 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
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
MCE PDB UniChem
| Article PubMed
| n/a | n/a | 4 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM476979
(peptidomimetic coronavirus 3CLpro inhibitors 17)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N(C)C Show InChI InChI=1S/C29H43N5O7/c1-17(2)14-22(26(37)31-21(24(35)28(39)34(5)6)15-20-12-13-30-25(20)36)32-27(38)23(18(3)4)33-29(40)41-16-19-10-8-7-9-11-19/h7-11,17-18,20-23H,12-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)(H,33,40)/t20-,21-,22-,23-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 7 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | 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
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
MCE PDB UniChem
| Article PubMed
| n/a | n/a | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50599200
(CHEMBL5182995 | US11753373, Compound D-1-c)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO)C2(C)C |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 | 8 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM476989
(TG-0205221)Show SMILES CC(OC(C)(C)C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC1CCNC1=O)C=O Show InChI InChI=1S/C32H48N4O7/c1-21(43-32(2,3)4)27(36-31(41)42-20-23-13-9-6-10-14-23)30(40)35-26(17-22-11-7-5-8-12-22)29(39)34-25(19-37)18-24-15-16-33-28(24)38/h6,9-10,13-14,19,21-22,24-27H,5,7-8,11-12,15-18,20H2,1-4H3,(H,33,38)(H,34,39)(H,35,40)(H,36,41)/t21?,24?,25-,26-,27-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 9 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50599197
(CHEMBL5173582 | US11753373, Compound D-1-f)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C2(C)C |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 | 10 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(HCoV-229E) | BDBM50599200
(CHEMBL5182995 | US11753373, Compound D-1-c)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)CO)C2(C)C |r| | PDB MMDB
KEGG
UniProtKB/SwissProt
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: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM420296
(Advanced SARS-CoV-2 Inhibitor 11a | MPI10 | acs.jm...)Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/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 | 14 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(HCoV-229E) | BDBM50599197
(CHEMBL5173582 | US11753373, Compound D-1-f)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C=O)C2(C)C |r| | PDB MMDB
KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 16 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50599203
(CHEMBL5183165)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)C2(C)C |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 | 19 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM420297
(acs.jmedchem.1c00409_ST.30 | med.21724, Compound 6...)Show SMILES Fc1cccc(C[C@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1 Show InChI InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/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 | 23 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM535146
(WO2022013684, Example 13)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C |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 | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50599204
(CHEMBL5174632)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COCc1ccccc1)C2(C)C |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 | 27 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
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 | 30 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM420296
(Advanced SARS-CoV-2 Inhibitor 11a | MPI10 | acs.jm...)Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/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 | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
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 | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM496902
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 31 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
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 | 34 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM420297
(acs.jmedchem.1c00409_ST.30 | med.21724, Compound 6...)Show SMILES Fc1cccc(C[C@H](NC(=O)c2cc3ccccc3[nH]2)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C=O)c1 Show InChI InChI=1S/C25H25FN4O4/c26-18-6-3-4-15(10-18)11-21(24(33)28-19(14-31)12-17-8-9-27-23(17)32)30-25(34)22-13-16-5-1-2-7-20(16)29-22/h1-7,10,13-14,17,19,21,29H,8-9,11-12H2,(H,27,32)(H,28,33)(H,30,34)/t17-,19-,21-/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 | 40 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476983
(GC-373 | GC373)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C=O Show InChI InChI=1S/C21H29N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,12,14,16-18H,8-11,13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16?,17-,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 | 42 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50599202
(CHEMBL5173858)Show SMILES CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C |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 | 44 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM420296
(Advanced SARS-CoV-2 Inhibitor 11a | MPI10 | acs.jm...)Show SMILES O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1 Show InChI InChI=1S/C25H32N4O4/c30-15-19(13-18-10-11-26-23(18)31)27-24(32)21(12-16-6-2-1-3-7-16)29-25(33)22-14-17-8-4-5-9-20(17)28-22/h4-5,8-9,14-16,18-19,21,28H,1-3,6-7,10-13H2,(H,26,31)(H,27,32)(H,29,33)/t18-,19-,21-/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 | 53 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM476979
(peptidomimetic coronavirus 3CLpro inhibitors 17)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)N(C)C Show InChI InChI=1S/C29H43N5O7/c1-17(2)14-22(26(37)31-21(24(35)28(39)34(5)6)15-20-12-13-30-25(20)36)32-27(38)23(18(3)4)33-29(40)41-16-19-10-8-7-9-11-19/h7-11,17-18,20-23H,12-16H2,1-6H3,(H,30,36)(H,31,37)(H,32,38)(H,33,40)/t20-,21-,22-,23-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 65 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(HCoV-229E) | BDBM50599203
(CHEMBL5183165)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)C(=O)NC1CC1)C2(C)C |r| | PDB MMDB
KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 70 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM476960
(peptidomimetic coronavirus 3CLpro inhibitors 2i)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1 Show InChI InChI=1S/C33H41N5O6S/c1-19(2)16-25(36-31(42)27(20(3)4)38-33(43)44-18-21-10-6-5-7-11-21)30(41)35-24(17-22-14-15-34-29(22)40)28(39)32-37-23-12-8-9-13-26(23)45-32/h5-13,19-20,22,24-25,27H,14-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,38,43)/t22-,24-,25-,27-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 94 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(HCoV-229E) | BDBM496902
(CVD-0018409 | PF-07321332 | US11351149, Example 13...)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C#N)C2(C)C Show InChI InChI=1S/C23H32F3N5O4/c1-21(2,3)16(30-20(35)23(24,25)26)19(34)31-10-13-14(22(13,4)5)15(31)18(33)29-12(9-27)8-11-6-7-28-17(11)32/h11-16H,6-8,10H2,1-5H3,(H,28,32)(H,29,33)(H,30,35)/t11-,12-,13-,14-,15-,16+/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 145 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(HCoV-229E) | BDBM535146
(WO2022013684, Example 13)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc3ccccc3s1)C2(C)C |r| | PDB MMDB
KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 239 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM11231
(N-[(benzyloxy)carbonyl]-L-valyl-N1-((1S,2E)-4-etho...)Show SMILES CCOC(=O)\C=C\[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C |r| Show InChI InChI=1S/C30H44N4O7/c1-6-40-25(35)13-12-23(17-22-14-15-31-27(22)36)32-28(37)24(16-19(2)3)33-29(38)26(20(4)5)34-30(39)41-18-21-10-8-7-9-11-21/h7-13,19-20,22-24,26H,6,14-18H2,1-5H3,(H,31,36)(H,32,37)(H,33,38)(H,34,39)/b13-12+/t22-,23+,24-,26-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 286 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(HCoV-229E) | BDBM50599202
(CHEMBL5173858)Show SMILES CCOC(=O)C=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C |r| | PDB MMDB
KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 290 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476983
(GC-373 | GC373)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC1CCNC1=O)C=O Show InChI InChI=1S/C21H29N3O5/c1-14(2)10-18(24-21(28)29-13-15-6-4-3-5-7-15)20(27)23-17(12-25)11-16-8-9-22-19(16)26/h3-7,12,14,16-18H,8-11,13H2,1-2H3,(H,22,26)(H,23,27)(H,24,28)/t16?,17-,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 | 400 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(HCoV-229E) | BDBM50599204
(CHEMBL5174632)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COCc1ccccc1)C2(C)C |r| | PDB MMDB
KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 467 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM476960
(peptidomimetic coronavirus 3CLpro inhibitors 2i)Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1 Show InChI InChI=1S/C33H41N5O6S/c1-19(2)16-25(36-31(42)27(20(3)4)38-33(43)44-18-21-10-6-5-7-11-21)30(41)35-24(17-22-14-15-34-29(22)40)28(39)32-37-23-12-8-9-13-26(23)45-32/h5-13,19-20,22,24-25,27H,14-18H2,1-4H3,(H,34,40)(H,35,41)(H,36,42)(H,38,43)/t22-,24-,25-,27-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid PDB UniChem
| Article PubMed
| n/a | n/a | 1.70E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476985
(MG-115)Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O Show InChI InChI=1S/C25H39N3O5/c1-6-10-20(15-29)26-23(30)21(13-17(2)3)27-24(31)22(14-18(4)5)28-25(32)33-16-19-11-8-7-9-12-19/h7-9,11-12,15,17-18,20-22H,6,10,13-14,16H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)/t20-,21-,22-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 3.14E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50069985
((S)-4-methyl-2-(3-phenyl-propionylamino)-pentanoic...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 3.90E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM12311
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r| Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 4.13E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50084655
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
CHEMBL MCE KEGG PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 4.81E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM12311
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r| Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 5.40E+3 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM476985
(MG-115)Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O Show InChI InChI=1S/C25H39N3O5/c1-6-10-20(15-29)26-23(30)21(13-17(2)3)27-24(31)22(14-18(4)5)28-25(32)33-16-19-11-8-7-9-12-19/h7-9,11-12,15,17-18,20-22H,6,10,13-14,16H2,1-5H3,(H,26,30)(H,27,31)(H,28,32)/t20-,21-,22-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
MCE PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50084655
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
CHEMBL MCE KEGG PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM12311
((1R,5S)-N-[3-Amino-1-(cyclobutylmethyl)-2,3-dioxop...)Show SMILES CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C |r| Show InChI InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
DrugBank MCE PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(Human SARS coronavirus (SARS-CoV) (Severe acute re...) | BDBM476980
(acs.jmedchem.1c00409_ST.188 | peptidomimetic coron...)Show SMILES CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)c1nc2ccccc2s1 Show InChI InChI=1S/C28H32N4O5S/c1-17(2)14-22(32-28(36)37-16-18-8-4-3-5-9-18)26(35)30-21(15-19-12-13-29-25(19)34)24(33)27-31-20-10-6-7-11-23(20)38-27/h3-11,17,19,21-22H,12-16H2,1-2H3,(H,29,34)(H,30,35)(H,32,36)/t19-,21-,22-/m0/s1 | PDB MMDB
KEGG
UniProtKB/SwissProt
B.MOAD DrugBank GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50326056
((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |r| Show InChI InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50069985
((S)-4-methyl-2-(3-phenyl-propionylamino)-pentanoic...)Show SMILES CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C26H41N3O5/c1-17(2)12-21(15-30)27-24(31)22(13-18(3)4)28-25(32)23(14-19(5)6)29-26(33)34-16-20-10-8-7-9-11-20/h7-11,15,17-19,21-23H,12-14,16H2,1-6H3,(H,27,31)(H,28,32)(H,29,33)/t21-,22-,23-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
CHEMBL MCE MMDB PC cid PC sid PDB UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | >1.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description SARS-CoV-2 3CLpro expression and purification is based on a published procedure and our modified protocol is found in the supplementary file. A highl... |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50084655
(CHEMBL92708 | Calpeptin | Z-Leu-Nle-CHO | [(S)-1-(...)Show SMILES CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C=O |r| Show InChI InChI=1S/C20H30N2O4/c1-4-5-11-17(13-23)21-19(24)18(12-15(2)3)22-20(25)26-14-16-9-7-6-8-10-16/h6-10,13,15,17-18H,4-5,11-12,14H2,1-3H3,(H,21,24)(H,22,25)/t17-,18-/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
CHEMBL MCE KEGG PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.07E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50326056
((1S,3aR,6aS)-2-((S)-2-((S)-2-cyclohexyl-2-(pyrazin...)Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1 |r| Show InChI InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1 | PDB MMDB
NCI pathway Reactome pathway KEGG
UniProtKB/SwissProt UniProtKB/TrEMBL
B.MOAD DrugBank GoogleScholar AffyNet
| Purchase
CHEMBL DrugBank MCE PC cid PC sid UniChem
Patents
Similars
| Article PubMed
| n/a | n/a | 1.15E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
A*STAR
| Assay Description The assays are from references cited in this article. |
Bioorg Med Chem Lett 48: 128263 (2021)
Article DOI: 10.1016/j.bmcl.2021.128263 BindingDB Entry DOI: 10.7270/Q27084H6 |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(2019-nCoV) | BDBM50599201
(CHEMBL5208243)Show SMILES COC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)C(F)(F)F)C(C)(C)C)C2(C)C |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 | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(HCoV-229E) | BDBM50599198
(CHEMBL5207993)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](CO)C[C@@H]1CCNC1=O)C2(C)C |r| | PDB MMDB
KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |
Replicase polyprotein 1ab
(HCoV-229E) | BDBM50599199
(CHEMBL5178853)Show SMILES CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(N)=O)C2(C)C |r| | PDB MMDB
KEGG
UniProtKB/SwissProt
GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | >1.00E+5 | n/a | n/a | n/a | n/a | n/a | n/a |
TBA
| |
Citation and Details
Article DOI: 10.1021/acsmedchemlett.2c00260 BindingDB Entry DOI: 10.7270/Q2D50S0K |
More data for this Ligand-Target Pair | |