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BDBM27065 2-[(3S,4S,13S,16S,17R,19S)-3-({[(2S)-1-(4,4-dimethyl-2-oxopiperidin-1-yl)-3,3-dimethylbutan-2-yl]carbamoyl}amino)-4,18,18-trimethyl-2,15-dioxo-5-oxa-1,14-diazatricyclo[14.4.0.0^{17,19}]icosan-13-yl]-2-oxo-N-(prop-2-en-1-yl)acetamide::Macrocyclic Peptidomimetic, 33

SMILES: C[C@@H]1OCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1NC(=O)N[C@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C3(C)C)C(=O)C(=O)NCC=C

InChI Key: InChIKey=UETQWGCJJNNEJY-VRWNLPGXSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 27065   
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))		BDBM27065
PNG
(2-[(3S,4S,13S,16S,17R,19S)-3-({[(2S)-1-(4,4-dimeth...)
Show SMILES C[C@@H]1OCCCCCCC[C@H](NC(=O)[C@@H]2[C@@H]3[C@H](CN2C(=O)[C@H]1NC(=O)N[C@H](CN1CCC(C)(C)CC1=O)C(C)(C)C)C3(C)C)C(=O)C(=O)NCC=C |r|
Show InChI InChI=1S/C39H64N6O7/c1-10-18-40-34(49)32(47)26-16-14-12-11-13-15-20-52-24(2)30(35(50)45-22-25-29(39(25,8)9)31(45)33(48)41-26)43-36(51)42-27(37(3,4)5)23-44-19-17-38(6,7)21-28(44)46/h10,24-27,29-31H,1,11-23H2,2-9H3,(H,40,49)(H,41,48)(H2,42,43,51)/t24-,25-,26-,27+,29-,30-,31-/m0/s1
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Article
PubMed
 8 -11.2n/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: 700-8 (2009)


Article DOI: 10.1021/jm801201u
BindingDB Entry DOI: 10.7270/Q2XK8CW3
More data for this
Ligand-Target Pair