Found 2 hits Enz. Inhib. hit(s) with Target = 'Orf1a protein' and Ligand = 'BDBM419128' 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 |
Orf1a protein
(MERS-CoV) | BDBM419128
(3CLpro inhibitor 7e)Show SMILES CCCCC1CCC(CC1)OC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC1CCNC1=O)C=O |wD:22.22,14.14,(-10.67,7.43,;-9.14,7.59,;-8.23,6.35,;-6.7,6.51,;-5.8,5.26,;-4.26,5.42,;-3.36,4.18,;-3.98,2.77,;-5.52,2.61,;-6.42,3.86,;-3.08,1.52,;-1.55,1.69,;-.92,3.09,;-.64,.44,;.89,.6,;1.52,2.01,;3.05,2.17,;3.67,3.58,;3.95,.92,;1.79,-.65,;1.17,-2.05,;3.33,-.48,;4.23,-1.73,;5.76,-1.57,;6.67,-2.82,;6.19,-4.28,;7.44,-5.19,;8.68,-4.28,;8.21,-2.82,;9.11,-1.57,;3.6,-3.14,;2.07,-3.3,)| Show InChI InChI=1S/C24H41N3O5/c1-4-5-6-17-7-9-20(10-8-17)32-24(31)27-21(13-16(2)3)23(30)26-19(15-28)14-18-11-12-25-22(18)29/h15-21H,4-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t17?,18?,19-,20?,21-/m1/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | 130 | n/a | n/a | n/a | n/a | n/a | n/a |
Wichita State University
| Assay Description The expression and purification of the 3CLpro of MERS-CoV and SARS-CoV were performed by a standard method described previously by our lab (11, 19, 2... |
Sci Transl Med 12: (2020)
Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52 |
More data for this Ligand-Target Pair | |
Orf1a protein
(MERS-CoV) | BDBM419128
(3CLpro inhibitor 7e)Show SMILES CCCCC1CCC(CC1)OC(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC1CCNC1=O)C=O |wD:22.22,14.14,(-10.67,7.43,;-9.14,7.59,;-8.23,6.35,;-6.7,6.51,;-5.8,5.26,;-4.26,5.42,;-3.36,4.18,;-3.98,2.77,;-5.52,2.61,;-6.42,3.86,;-3.08,1.52,;-1.55,1.69,;-.92,3.09,;-.64,.44,;.89,.6,;1.52,2.01,;3.05,2.17,;3.67,3.58,;3.95,.92,;1.79,-.65,;1.17,-2.05,;3.33,-.48,;4.23,-1.73,;5.76,-1.57,;6.67,-2.82,;6.19,-4.28,;7.44,-5.19,;8.68,-4.28,;8.21,-2.82,;9.11,-1.57,;3.6,-3.14,;2.07,-3.3,)| Show InChI InChI=1S/C24H41N3O5/c1-4-5-6-17-7-9-20(10-8-17)32-24(31)27-21(13-16(2)3)23(30)26-19(15-28)14-18-11-12-25-22(18)29/h15-21H,4-14H2,1-3H3,(H,25,29)(H,26,30)(H,27,31)/t17?,18?,19-,20?,21-/m1/s1 | PDB MMDB
UniProtKB/TrEMBL
B.MOAD GoogleScholar AffyNet
| PC cid PC sid UniChem
| Article PubMed
| n/a | n/a | n/a | n/a | 530 | n/a | n/a | n/a | n/a |
Wichita State University
| Assay Description Some compounds in the 6a to 6k and 7a to 7k series were also investigated for their antiviral activity against the replication of MERS-CoV, FIPV, or ... |
Sci Transl Med 12: (2020)
Article DOI: 10.1126/scitranslmed.abc5332 BindingDB Entry DOI: 10.7270/Q21J9D52 |
More data for this Ligand-Target Pair | |