Ligand |
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Ligand Name: cinnamoyl-leucine-GlnLactam-CO-CO-NH-benzyl | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB743 | PubChem: 155568446 | |
Synonym(s):
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DrugBank: - | ChEMBL: CHEMBL4590737 | |
Canonical SMILES: c1ccccc1/C=C/C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NCc3ccccc3 | ||
Standard InChI: InChI=1S/C30H36N4O5/c1-20(2)17-25(33-26(35)14-13-21-9-5-3-6-10-21)29(38)34-24(18-23-15-16-31-28(23)37)27(36)30(39)32-19-22-11-7-4-8-12-22/h3-14,20,23-25H,15-19H2,1-2H3,(H,31,37)(H,32,39)(H,33,35)(H,34,38)/b14-13+/t23-,24-,25-/m0/s1 | ||
Molecular Formula: C30H36N4O5 | Mol. Weight: 532.26855 | logP: 2.1272 |
HBD: 4 | HBA: 5 | |
#Rotatable Bonds: 13 | TPSA: 133.47 |
Bound Proteins |
Protein Name | Uniprot ID/ACC | Organism | PDB ID | HET Code | Binding Affinity | Binding Database | Complex Card |
Replicase polyprotein 1ab | P0C6X5 (R1AB_CVHNL) | Human coronavirus NL63 (HCoV-NL63) | 6FV1 | E8E |
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