Ligand
Ligand Name:   UAW248
Ligand Type:   peptide-like
Ligand ID:   COVPDB1431 PubChem:   -
Synonym(s):   -
DrugBank:   - ChEMBL:   -
Canonical SMILES:   c1ccccc1OC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)C(=O)C(=O)NC3CC3
Standard InChI:   InChI=1S/C30H43N5O7/c1-17(2)14-23(34-28(39)24(15-18(3)4)35-30(41)42-21-8-6-5-7-9-21)27(38)33-22(16-19-12-13-31-26(19)37)25(36)29(40)32-20-10-11-20/h5-9,17-20,22-24H,10-16H2,1-4H3,(H,31,37)(H,32,40)(H,33,38)(H,34,39)(H,35,41)/t19-,22-,23-,24-/m0/s1
Molecular Formula:   C30H43N5O7 Mol. Weight:   585.3162 logP:   1.5793
HBD:   5 HBA:   7
#Rotatable Bonds:   15 TPSA:   171.8

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) 6XBI UZ4
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