BDBM9698 tert-butyl (2S)-2-[2-(3-{[(3S,18S)-3-cyclohexyl-2,5-dioxo-12-oxa-1,4-diazatricyclo[11.5.3.0^{16,20}]henicosa-13(21),14,16(20)-trien-18-yl]formamido}-2-oxohexanamido)acetamido]-2-phenylacetate::tetrahydroisoquinoline-based macrocyclic inhibitor 21

SMILES CCCC(NC(=O)[C@@H]1Cc2ccc3OCCCCCCC(=O)N[C@@H](C4CCCCC4)C(=O)N1Cc2c3)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1

InChI Key InChIKey=ZZNCWOOXUQLXBS-UHFFFAOYSA-N

Data  1 KI

  Tab Delimited (TSV)   2D SDfile   Computed 3D by Vconf -m prep SDfile
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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9698   

TargetGenome polyprotein(HCV)
Schering-Plough Research Institute

LigandPNGBDBM9698(tert-butyl (2S)-2-[2-(3-{[(3S,18S)-3-cyclohexyl-2,...)
Affinity DataKi:  260nM ΔG°:  -9.13kcal/molepH: 6.5 T: 2°CAssay Description:Proteolytic cleavage of the ester linkage between the Nva (L-norvaline) and the chromophore (PAP) was monitored for change in absorbance at 370 nm. I...More data for this Ligand-Target Pair
In Depth
Date in BDB:
6/6/2006
Entry Details Article
PubMed