Ligand
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):  
  •   inhibitor n3
  • gtpl10716
  • prd_002214
  • benzyl (2z,4s)-4-[(2s)-4-methyl-2-[(2s)-3-methyl-2-[(2s)-2-[(5-methyl-1,2-oxazol-3-yl)formamido]propanamido]butanamido]pentanamido]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
  • n-[(5-methylisoxazol-3-yl)carbonyl]alanyl-l-valyl-n~1~-((1r,2z)-4-(benzyloxy)-4-oxo-1-{[(3r)-2-oxopyrrolidin-3-yl]methyl}but-2-enyl)-l-leucinamide
show 4 synonym(s)
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