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BDBM12496 (2S)-({N-[3-({[(7R,9S,12S)-12-isobutyl-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.17,10]henicosa-1(20),16,18-trien-9-yl]carbonyl}amino)-2-oxohexanoyl]glycyl}amino)(phenyl)acetic acid N,N-dimethyl amide::3-{[(7R,9S,12S)-12-[(2S)-butan-2-yl]-5,5-dimethyl-11,14-dioxo-2,6-dioxa-10,13-diazatricyclo[14.3.1.1^{7,10}]henicosa-1(20),16,18-trien-9-yl]formamido}-N-({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)-2-oxohexanamide::Proline-Based Macrocycle 49

SMILES: CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C(C)CC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1

InChI Key: InChIKey=WLORIZRWVLDMDY-BTHADGLKSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 12496   
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))		BDBM12496
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-isobutyl-5,5-dimethy...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C(C)CC)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C42H58N6O9/c1-8-14-31(37(51)39(53)43-24-34(50)46-36(40(54)47(6)7)28-16-11-10-12-17-28)44-38(52)32-23-30-25-48(32)41(55)35(26(3)9-2)45-33(49)22-27-15-13-18-29(21-27)56-20-19-42(4,5)57-30/h10-13,15-18,21,26,30-32,35-36H,8-9,14,19-20,22-25H2,1-7H3,(H,43,53)(H,44,52)(H,45,49)(H,46,50)/t26?,30-,31?,32+,35+,36+/m1/s1
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Article
PubMed
 70n/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...

J Med Chem 49: 995-1005 (2006)


Article DOI: 10.1021/jm050820s
BindingDB Entry DOI: 10.7270/Q2H70D13
More data for this
Ligand-Target Pair