Covpdb









Ligand
Ligand Name:   boceprevir
Ligand Type:   non-polymer
Ligand ID:   COVPDB1410 PubChem:   15604474
Synonym(s):  
  •   schembl785184
  • chembl3542272
  • sch 534129
  • sch-534129
  • zinc14210457
  • unii-89bt58kelh component lhhcsnfaoifyrv-mupnanllsa-n
  • (1r,2s,5s)-n-[(2r)-4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl]-3-[(2s)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
  • 3-azabicyclo(3.1.0)hexane-2-carboxamide, n-((1r)-3-amino-1-(cyclobutylmethyl)-2,3-dioxopropyl)-3-((2s)-2-((((1,1-dimethylethyl)amino)carbonyl)amino)-3,3-dimethyl-1-oxobutyl)-6,6-dimethyl-, (1r,2s,5s)-
  • 569677-41-4
show 8 synonym(s)
DrugBank:   - ChEMBL:   CHEMBL3542272
Canonical SMILES:   CC(C)(C)NC(=O)N[C@@H](C(C)(C)C)C(=O)N(C[C@@H]([C@@H]12)C2(C)C)[C@@H]1C(=O)N[C@@H](C(=O)C(=O)N)CC3CCC3
Standard InChI:   InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16+,17-,18-,20+/m0/s1
Molecular Formula:   C27H45N5O5 Mol. Weight:   519.34204 logP:   1.7112
HBD:   4 HBA:   5
#Rotatable Bonds:   8 TPSA:   150.7

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) 6WNP U5G
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SHOW
Replicase polyprotein 1ab P0DTD1 (R1AB_SARS2) Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2) 7COM U5G
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SHOW
Replicase polyprotein 1ab P0DTD1 (R1AB_SARS2) Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2) 6ZRU U5G
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SHOW
Replicase polyprotein 1ab P0DTD1 (R1AB_SARS2) Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2) 6XQU U5G
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SHOW