Ligand |
||
Ligand Name: Z4439011584 | ||
Ligand Type: non-polymer | ||
Ligand ID: COVPDB1420 | PubChem: - | |
Synonym(s): - | ||
DrugBank: - | ChEMBL: - | |
Canonical SMILES: CCc1cccc(C)c1NC(=O)[C@H](N(C(=O)C=C)c2cc([nH]n2)C(C)(C)C)c3cccnc3 | ||
Standard InChI: InChI=1S/C26H31N5O2/c1-7-18-12-9-11-17(3)23(18)28-25(33)24(19-13-10-14-27-16-19)31(22(32)8-2)21-15-20(29-30-21)26(4,5)6/h8-16,24H,2,7H2,1,3-6H3,(H,28,33)(H,29,30)/t24-/m1/s1 | ||
Molecular Formula: C26H31N5O2 | Mol. Weight: 445.24777 | logP: 4.87202 |
HBD: 2 | HBA: 4 | |
#Rotatable Bonds: 7 | TPSA: 90.98 |
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) | 5RH7 | UJ1 |
- |
- |
SHOW |
Replicase polyprotein 1ab | P0DTD1 (R1AB_SARS2) | Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2) | 5RH9 | UJ4 |
- |
- |
SHOW |