Ligand
Ligand Name:   Rupintrivir
Ligand Type:   non-polymer
Ligand ID:   COVPDB489 PubChem:   6440352
Synonym(s):  
  •   ruprintrivir
  • 223537-30-2
  • ag7088
  • ag-7088
  • unii-rge5k1q5qw
  • ag 7088
  • rge5k1q5qw
  • chembl20210
  • ethyl (s,e)-4-((2r,5s)-2-(4-fluorobenzyl)-6-methyl-5-(5-methylisoxazole-3-carboxamido)-4-oxoheptanamido)-5-((s)-2-oxopyrrolidin-3-yl)pent-2-enoate
  • rupintrivir [usan:inn]
  • ethyl (2e,4s)-4-(((2r,5s)-2-(4-fluorobenzyl)-6-methyl-5-(((5-methylisoxazol-3-yl)carbonyl)amino)-4-oxoheptanoyl)amino)-5-((3s)-2-oxopyrrolidin-3-yl)pent-2-enoate
  • ethyl (2e,4s)-4-[((2r,5s)-2-(4-fluorobenzyl)-6-methyl-5-{[(5-methylisoxazol-3-yl)carbonyl]amino}-4-oxoheptanoyl)amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
  • rupintrivir (usan/inn)
  • schembl141565
  • bdbm11243
  • zinc3919807
  • akos022183380
  • db05102
  • sb19841
  • ethyl-3-((5'-methylisoxazole-3'-carbonyl)-valpsi(coch2)phe(4-f)-(pyrrol-ala))propenoate
  • ncgc00346443-02
  • (trans-(4s,2'r,5's,3''s)-4-(2'-4-(4-fluorobenzyl)-6'-methyl-5'-((5''-methylisoxazole)-3''-carbonylamino)-4-oxoheptanoylamino))-5-(2''-oxopyrrolidin-3'''-yl)pent-2-enoic acid ethyl ester
  • ethyl (e,4s)-4-[[(2r,5s)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-4-oxoheptanoyl]amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
  • ethyl (e,4s)-4-[[(2r,5s)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methylisoxazole-3-carbonyl)amino]-4-oxo-heptanoyl]amino]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
  • hy-106161
  • cs-0025036
  • d05776
  • 537r302
  • q27095569
  • (2e,4s)-4-[[(2r)-2-(4-fluorobenzyl)-3-[n-[(5-methylisoxazole-3-yl)carbonyl]-l-valyl]propionyl]amino]-5-[(3s)-2-oxopyrrolidine-3-yl]-2-pentenoic acid ethyl ester
  • (e)-(s)-4-{(2r,5s)-2-(4-fluoro-benzyl)-6-methyl-5-[(5-methyl-isoxazole-3-carbonyl)-amino]-4-oxo-heptanoylamino}-5-((s)-2-oxo-pyrrolidin-3-yl)-pent-2-enoic acid ethyl ester
  • (s,e)-ethyl 4-((2r,5s)-2-(4-fluorobenzyl)-6-methyl-5-(5-methylisoxazole-3-carboxamido)-4-oxoheptanamido)-5-((s)-2-oxopyrrolidin-3-yl)pent-2-enoate
  • 2-pentenoic acid, 4-(((2r,5s)-2-((4-fluorophenyl)methyl)-6-methyl-5-(((5-methyl-3-isoxazolyl)carbonyl)amino)-1,4-dioxoheptyl)amino)-5-((3s)-2-oxo-3-pyrrolidinyl)-, ethyl ester, (2e,4s)-
  • 2-pentenoic acid, 4-(((2r,5s)-2-((4-fluorophenyl)methyl)-6-methyl-5-(((5-methyl-3-isoxazolyl)carbonyl)amino)-1,4-dioxoheptyl)amino)-5-((3s)-2-oxo-3-pyrrolidinyl)-, ethylester, (2e,4s)-
  • 2-pentenoicacid,4-[[(2r,5s)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[[(5-methyl-3-isoxazolyl)carbonyl]amino]-1,4-dioxoheptyl]amino]-5-[(3s)-2-oxo-3-pyrrolidinyl]-, ethyl ester, (2e,4s)-
  • ethyl (2e,4s)-4-[(2r,5s)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3s)-2-oxopyrrolidin-3-yl]pent-2-enoate
  • ethyl (2e,4s)-4-[[(2r,5s)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[[(5-methyl-3-isoxazolyl)carbonyl]amino]-1,4-dioxoheptyl]amino]-5-[(3s)-2-oxo-3-pyrrolidinyl]-2-pentenoate
show 36 synonym(s)
DrugBank:   DB05102 ChEMBL:   CHEMBL20210
Canonical SMILES:   O=C1NCC[C@H]1C[C@@H](/C=C/C(=O)OCC)NC(=O)[C@H](Cc2ccc(F)cc2)CC(=O)[C@H](C(C)C)NC(=O)c3noc(C)c3
Standard InChI:   InChI=1S/C31H39FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-11,14,18,21-22,24,28H,5,12-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/b11-10+/t21-,22+,24+,28-/m0/s1
Molecular Formula:   C31H39FN4O7 Mol. Weight:   598.2803 logP:   2.82492
HBD:   3 HBA:   8
#Rotatable Bonds:   15 TPSA:   156.7

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Genome polyprotein A9XG43 (A9XG43_HE71) Human enterovirus 71 (EV71) (EV-71) 4GHT AG7 IC50 : 1670 nM PDBBind SHOW
Genome polyprotein E0WWC7 (E0WWC7_HE71) Human enterovirus 71 (EV71) (EV-71) 3SJO AG7 IC50 : 1650 nM PDBBind SHOW
Genome polyprotein E7E815 (E7E815_HE71) Human enterovirus 71 (EV71) (EV-71) 3QZQ AG7 IC50 : 2300 nM PDBBind SHOW
Genome polyprotein C8CIL7 (C8CIL7_9ENTO) Coxsackievirus A16 3SJI AG7 IC50 : 2060 nM PDBBind SHOW
Genome polyprotein Q5DSM6 (Q5DSM6_9ENTO) Enterovirus B 3RUO AG7
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SHOW
Genome polyprotein E7E815 (E7E815_HE71) Human enterovirus 71 (EV71) (EV-71) 3R0F AG7
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SHOW
Genome polyprotein E7E815 (E7E815_HE71) Human enterovirus 71 (EV71) (EV-71) 3QZR AG7
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SHOW
Genome polyprotein P04936 (POLG_HRV2) Human rhinovirus 2 (HRV-2) 1CQQ AG7
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SHOW