Ligand
Ligand Name:   Telaprevir
Ligand Type:   non-polymer
Ligand ID:   COVPDB801 PubChem:   3010818
Synonym(s):  
  •   402957-28-2
  • vx-950
  • incivek
  • telaprevir (vx-950)
  • mp-424
  • incivo
  • vx 950
  • telavic
  • ly-570310
  • unii-655m5o3w0u
  • vx-950(telaprevir)
  • mp 424
  • vrt 111950
  • vrt-111950
  • ly 570310
  • chembl231813
  • chebi:68595
  • 655m5o3w0u
  • (1s,3ar,6as)-2-((s)-2-((s)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-n-((s)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide
  • (1s,3ar,6as)-2-((s)-2-((s)-2-cyclohexyl-2-(pyrazine-6-carboxamido)acetamido)-3,3-dimethylbutanoyl)-n-((s)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)-octahydrocyclopenta[c]pyrrole-1-carboxamide
  • (3s,3as,6ar)-2-[(2s)-2-[[(2s)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-n-[(3s)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide
  • s-telaprevir
  • (1s,3ar,6as)-(2s)-2-cyclohexyl-n-(pyrazinylcarbonyl)glycyl-3-methyl-l-valyl-n-((1s)-1-((cyclopropylamino)oxoacetyl)butyl)octahydrocyclopenta(c)pyrrole-1-carboxamide
  • (1s,3ar,6as)-(2s)-2-cyclohexyl-n-(pyrazinylcarbonyl)glycyl-3-methyl-l-valyl-n-((1s)-1-((cyclopropylamino)oxoacetyl)butyl)octahydrocyclopenta[c]pyrrole-1-carboxamide
  • vx950 cpd
  • telaprevir [usan:inn]
  • hsdb 8125
  • incivek(tm)
  • incivek (tn)
  • incivo (tn)
  • telaprevir,vx-950
  • pubchem22395
  • telaprevir (vx950)
  • (1s,3ar,6as)-2-[(2s)-2-[[(2s)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-n-[(3s)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-1-carboxamide
  • vx-950 (telaprevir)
  • cc-71
  • schembl183996
  • telaprevir (jan/usan/inn)
  • gtpl7871
  • dtxsid40193304
  • ex-a006
  • aids213006
  • c36h53n7o6
  • 569364-34-7
  • aids-213006
  • aob87136
  • zinc3992480
  • abp000273
  • bdbm50326056
  • fd7166
  • mfcd11616089
  • s1538
  • vrt111950
  • akos005145815
  • ccg-270366
  • cs-0285
  • db05521
  • ncgc00346545-03
  • (3s,3as,6ar)-2-[(2s)-2-[[(2s)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethyl-butanoyl]-n-[(1s)-1-[2-(cyclopropylamino)-2-oxo-acetyl]butyl]-3,3a,4,5,6,6a-hexahydro-1h-cyclopenta[c]pyrrole-3-carboxamide
  • as-16995
  • hy-10235
  • ab0027979
  • w9903
  • wo-00218369
  • a18739
  • d09012
  • q-4436
  • 957t282
  • q408557
  • q-101417
  • (1s,3ar,6as)-(2s)-2-cyclohexyl-n-(2-pyrazinylcarbonyl)glycyl-3-methyl-l-valyl-n-[(1s)-1-[2-(cyclopropylamino)-2-oxoacetyl]butyl]octahydrocyclopenta[c]pyrrole-1-carboxamide
  • (1s,3ar,6as)-2-((s)-2-((s)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-n-((s)-1-(cyclopropylamino)-1,2-dioxo-hexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide
  • (1s,3ar,6as)-2-((s)-2-((s)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-n-((s)-1-(cydopropylamino)-1,2-dioxo-hexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide
  • (1s,3ar,6as)-2-((s)-2-((s)-2-cyclohexyl-2-(pyrazine-3-carboxamido)acetamido)-3,3-dimethylbutanoyl)-n-((s)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)-octahydrocyclopenta[c]pyrrole-1-carboxamide
  • (1s,3ar,6as)-2-[(2s)-2-({(2s)-2-cyclohexyl-2-[(pyrazin-2-ylcarbonyl)amino]acetyl}amino)-3,3-dimethylbutanoyl]-n-[(3s)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]octahydrocyclopenta[c]pyrrole-1-carboxamide
  • (1s,3ar,6as)-n-((s)-2-((s)-2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoyl)-n-((s)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl)octahydrocyclopenta[c]pyrrole-1-carboxamide
  • (3s)-3-{[(1s,3ar,6as)-2-[(2s)-2-[(2s)-2-cyclohexyl-2-(pyrazin-2-ylformamido)acetamido]-3,3-dimethylbutanoyl]-octahydrocyclopenta[c]pyrrol-1-yl]formamido}-n-cyclopropyl-2-oxohexanamide
  • 2-(2-{2-cyclohexyl-2-[(pyrazine-2-carbonyl)-amino]-acetylamino}-3,3-dimethyl-butyryl)-octahydro-cyclopenta[c]pyrrole-1-carboxylic acid (1-cyclopropylaminooxalyl-butyl)-amide
show 77 synonym(s)
DrugBank:   DB05521 ChEMBL:   CHEMBL231813
Canonical SMILES:   C1CC1NC(=O)C(=O)[C@H](CCC)NC(=O)[C@H]([C@H]([C@H]23)CCC3)N(C2)C(=O)[C@H](C(C)(C)C)NC(=O)[C@H](C4CCCCC4)NC(=O)c5cnccn5
Standard InChI:   InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22-,24-,25-,27-,28-,30+/m0/s1
Molecular Formula:   C36H53N7O6 Mol. Weight:   679.40576 logP:   2.4459
HBD:   4 HBA:   8
#Rotatable Bonds:   13 TPSA:   179.56

Bound Proteins
Protein Name Uniprot ID/ACC Organism PDB ID HET Code Binding Affinity Binding Database Complex Card
Core protein precursor A8DG50 (A8DG50_9HEPC) Hepatitis C virus subtype 1a 3SV6 SV6 Ki : 34.4 nM PDBBind SHOW
Core protein precursor A8DG50 (A8DG50_9HEPC) Hepatitis C virus subtype 1a 3SV7 SV6 Ki : 823 nM PDBBind SHOW
Core protein precursor A8DG50 (A8DG50_9HEPC) Hepatitis C virus subtype 1a 3SV8 SV6 Ki : 12.2 nM PDBBind SHOW
Replicase polyprotein 1ab P0DTD1 (R1AB_SARS2) Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2) 6ZRT SV6
-
-
SHOW
Replicase polyprotein 1ab P0DTD1 (R1AB_SARS2) Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2) 6XQS SV6
-
-
SHOW
Replicase polyprotein 1ab P0DTD1 (R1AB_SARS2) Severe acute respiratory syndrome coronavirus 2 (2019-nCoV) (SARS-CoV-2) 7C7P SV6
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SHOW