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BDBM12493 (2S)-({N-[3-({[(7R,9S,12S)-12-cyclohexyl-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-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}-N-({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)-2-oxohexanamide::Proline-Based Macrocycle 45

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)N[C@H](C(=O)N(C)C)c1ccccc1

InChI Key: InChIKey=UKCYEDWUCSUQHI-UYEJHXQVSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 12493   
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))		BDBM12493
PNG
((2S)-({N-[3-({[(7R,9S,12S)-12-cyclohexyl-5,5-dimet...)
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)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C44H60N6O9/c1-6-14-33(39(53)41(55)45-26-36(52)48-37(42(56)49(4)5)29-16-9-7-10-17-29)46-40(54)34-25-32-27-50(34)43(57)38(30-18-11-8-12-19-30)47-35(51)24-28-15-13-20-31(23-28)58-22-21-44(2,3)59-32/h7,9-10,13,15-17,20,23,30,32-34,37-38H,6,8,11-12,14,18-19,21-22,24-27H2,1-5H3,(H,45,55)(H,46,54)(H,47,51)(H,48,52)/t32-,33?,34+,37+,38+/m1/s1
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Article
PubMed
 6n/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