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BDBM12491 N-[(benzylcarbamoyl)methyl]-3-{[(7R,9S,12S)-12-cyclohexyl-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}-2-oxohexanamide::Proline-Based Macrocycle 43

SMILES: CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)NCc1ccccc1

InChI Key: InChIKey=CNEAWBWFDBHWQR-JOQKKFQASA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 12491   
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))		BDBM12491
PNG
(N-[(benzylcarbamoyl)methyl]-3-{[(7R,9S,12S)-12-cyc...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)Cc1cccc(OCCC(C)(C)O2)c1)C1CCCCC1)C(=O)C(=O)NCC(=O)NCc1ccccc1 |r|
Show InChI InChI=1S/C41H55N5O8/c1-4-12-32(37(49)39(51)43-25-35(48)42-24-27-13-7-5-8-14-27)44-38(50)33-23-31-26-46(33)40(52)36(29-16-9-6-10-17-29)45-34(47)22-28-15-11-18-30(21-28)53-20-19-41(2,3)54-31/h5,7-8,11,13-15,18,21,29,31-33,36H,4,6,9-10,12,16-17,19-20,22-26H2,1-3H3,(H,42,48)(H,43,51)(H,44,50)(H,45,47)/t31-,32?,33+,36+/m1/s1
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Article
PubMed
 269n/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