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BDBM9681 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-({1-[({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)-6,10-dithia-2-azaspiro[4.5]decan-2-yl]-2-oxoethyl]carbamate::SCH446211 (SCH6) Analog 14

SMILES: CCCC(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1

InChI Key: InChIKey=IANDMVKFJFCVEI-HQTXQMFDSA-N

Data: 1 KI

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Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 1 hit for monomerid = 9681   
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))
BDBM9681
PNG
(2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-({1-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@@]2(CN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)SCCCS2)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r|
Show InChI InChI=1S/C39H58N6O8S2/c1-6-14-28(33(47)35(49)40-22-30(46)42-31(36(50)44(4)5)26-15-9-7-10-16-26)41-34(48)29-21-39(54-19-13-20-55-39)24-45(29)37(51)32(27-17-11-8-12-18-27)43-38(52)53-23-25(2)3/h7,9-10,15-16,25,27-29,31-32H,6,8,11-14,17-24H2,1-5H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t28?,29-,31-,32-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
28 -10.5n/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 49: 2750-7 (2006)


Article DOI: 10.1021/jm060077j
BindingDB Entry DOI: 10.7270/Q2V98691
More data for this
Ligand-Target Pair