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BDBM9728 P3-capped alpha-ketoamide inhibitor 44::tert-butyl (2S)-2-(2-{3-[(2S)-2-[(2S)-2-cyclohexyl-2-{[(2-methylpropoxy)carbonyl]amino}acetamido]-4-methylpentanamido]-2-oxohexanamido}acetamido)-2-phenylacetate

SMILES: CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1

InChI Key: InChIKey=PHHWHAUDBBQYMR-HQTXQMFDSA-N

Data: 1 KI

PDB links: 2 PDB IDs contain inhibitors having a similarity of 90% to this monomer.

Find this compound or compounds like it in BindingDB or PDB:
   Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9728   
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))		BDBM9728
PNG
(P3-capped alpha-ketoamide inhibitor 44 | tert-buty...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)OC(C)(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C39H61N5O9/c1-9-16-28(33(46)36(49)40-22-30(45)43-32(27-19-14-11-15-20-27)37(50)53-39(6,7)8)41-34(47)29(21-24(2)3)42-35(48)31(26-17-12-10-13-18-26)44-38(51)52-23-25(4)5/h11,14-15,19-20,24-26,28-29,31-32H,9-10,12-13,16-18,21-23H2,1-8H3,(H,40,49)(H,41,47)(H,42,48)(H,43,45)(H,44,51)/t28?,29-,31-,32-/m0/s1
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Article
PubMed
 650n/an/an/an/an/an/an/an/a



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...

Bioorg Med Chem Lett 15: 4180-4 (2005)


Article DOI: 10.1016/j.bmcl.2005.06.091
BindingDB Entry DOI: 10.7270/Q2KS6PSP
More data for this
Ligand-Target Pair