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BDBM27017 2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[methyl(thiophene-2-)sulfonamido]butan-2-yl]carbamoyl}amino)-18,18-dimethyl-2,15-dioxo-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-13-yl]-N-ethyl-2-oxoacetamide::ketoamide derived macrocyclic inhibitor, 41

SMILES: CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2cccs2)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C

InChI Key: InChIKey=CYTYJWMCNNINSW-VZYPYRSISA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 27017   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
HCV NS3-NS4A Serine Proteinase


(Hepatitis C virus (HCV genotype 1a, isolate H))		BDBM27017
PNG
(2-[(3S,13S,16S,17R,19S)-3-({[(2S)-3,3-dimethyl-1-[...)
Show SMILES CCNC(=O)C(=O)[C@@H]1CCCCCCCCC[C@H](NC(=O)N[C@H](CN(C)S(=O)(=O)c2cccs2)C(C)(C)C)C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)N1)C3(C)C |r|
Show InChI InChI=1S/C36H58N6O7S2/c1-8-37-32(45)30(43)24-17-14-12-10-9-11-13-15-18-25(33(46)42-21-23-28(36(23,5)6)29(42)31(44)38-24)39-34(47)40-26(35(2,3)4)22-41(7)51(48,49)27-19-16-20-50-27/h16,19-20,23-26,28-29H,8-15,17-18,21-22H2,1-7H3,(H,37,45)(H,38,44)(H2,39,40,47)/t23-,24-,25-,26+,28-,29-/m0/s1
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Article
PubMed
 10 -11.1n/an/an/an/an/a6.530



Schering-Plough Research Institute



Assay 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...

J Med Chem 52: 336-46 (2009)


Article DOI: 10.1021/jm800940u
BindingDB Entry DOI: 10.7270/Q2639N17
More data for this
Ligand-Target Pair