Ligand |
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Ligand Name: (phenylmethyl) (4~{S})-4-[[(2~{S})-4-methyl-2-[[(2~{S})-3-methyl-2-[[(2~{S})-2-[(5-methyl-1,2-oxazol-3-yl)carbonylamino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]pent-2-enoate | ||
Ligand Type: peptide-like | ||
Ligand ID: COVPDB1228 | PubChem: 146025593 | |
Synonym(s):
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DrugBank: - | ChEMBL: - | |
Canonical SMILES: Cc1onc(c1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)/C=C\C(=O)OCc3ccccc3 | ||
Standard InChI: InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12-/t23-,25-,26+,27-,30-/m0/s1 | ||
Molecular Formula: C35H48N6O8 | Mol. Weight: 680.35333 | logP: 2.08362 |
HBD: 5 | HBA: 9 | |
#Rotatable Bonds: 17 | TPSA: 197.83 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Replicase polyprotein 1ab | P0DTD1 (R1AB_SARS2) | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2) | 7BQY | PJE |
- |
- |
SHOW |
Replicase polyprotein 1ab | P0DTD1 (R1AB_SARS2) | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2) | 6LU7 | PJE |
- |
- |
SHOW |
Replicase polyprotein 1ab | P0C6X7 (R1AB_SARS) | Severe acute respiratory syndrome coronavirus (SARS-CoV) | 2AMQ | PJE |
- |
- |
SHOW |
Replicase polyprotein 1ab | Q98VG9 (R1AB_FIPV) | Feline coronavirus (strain FIPV WSU-79/1146) (FCoV) | 5EU8 | PJE |
- |
- |
SHOW |
Replicase polyprotein 1a | P0C6V5 (R1A_IBVM) | Avian infectious bronchitis virus (strain M41) (IBV) | 2Q6F | PJE |
- |
- |
SHOW |
Replicase polyprotein 1a | P0C6U3 (R1A_CVHN1) | Human coronavirus HKU1 (isolate N1) (HCoV-HKU1) | 3D23 | PJE |
- |
- |
SHOW |
Replicase polyprotein 1a | P0C6V6 (R1A_PEDV7) | Porcine epidemic diarrhea virus (strain CV777) (PEDV) | 5GWZ | PJE |
- |
- |
SHOW |
Replicase polyprotein 1ab | P0C6X7 (R1AB_SARS) | Severe acute respiratory syndrome coronavirus (SARS-CoV) | 2HOB | PJE |
- |
- |
SHOW |