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BDBM9718 2-methylpropyl N-[(2S)-1-[(2S)-2-({1-[({[(S)-carbamoyl(phenyl)methyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate::P3-capped alpha-ketoamide inhibitor 33

SMILES: CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1

InChI Key: InChIKey=BCESAFNBYNWBIH-NABAOSCDSA-N

Data: 1 KI

PDB links: 4 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 = 9718   
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))
BDBM9718
PNG
(2-methylpropyl N-[(2S)-1-[(2S)-2-({1-[({[(S)-carba...)
Show SMILES CCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OCC(C)C)C(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(N)=O)c1ccccc1 |r|
Show InChI InChI=1S/C31H46N6O8/c1-6-11-21(26(39)29(42)33-16-23(38)35-25(27(32)40)20-12-8-7-9-13-20)34-28(41)22-14-10-15-37(22)30(43)24(19(4)5)36-31(44)45-17-18(2)3/h7-9,12-13,18-19,21-22,24-25H,6,10-11,14-17H2,1-5H3,(H2,32,40)(H,33,42)(H,34,41)(H,35,38)(H,36,44)/t21?,22-,24-,25-/m0/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2.10E+3n/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