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BDBM103836 Vaniprevir

SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCc1cccc3CN(Cc13)C(=O)O2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1

InChI Key: InChIKey=KUQWGLQLLVFLSM-ONAXAZCASA-N

Data: 1 KI

PDB links: 5 PDB IDs match 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 = 103836   
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))		BDBM103836
PNG
(Vaniprevir)
Show SMILES CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H]2CN1C(=O)[C@@H](NC(=O)OCC(C)(C)CCCCc1cccc3CN(Cc13)C(=O)O2)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
Show InChI InChI=1S/C38H55N5O9S/c1-7-25-18-38(25,33(46)41-53(49,50)27-14-15-27)40-31(44)29-17-26-20-43(29)32(45)30(36(2,3)4)39-34(47)51-22-37(5,6)16-9-8-11-23-12-10-13-24-19-42(21-28(23)24)35(48)52-26/h10,12-13,25-27,29-30H,7-9,11,14-22H2,1-6H3,(H,39,47)(H,40,44)(H,41,46)/t25-,26-,29+,30-,38-/m1/s1
PDB
MMDB

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
Purchase

PC cid
PC sid
PDB
UniChem

Similars
Article
PubMed
 0.460n/an/an/an/an/an/an/an/a



University of Massachusetts Medical School



Assay Description
NS3/4A protease was preincubated with increasing concentration of drugs in protease reaction buffer for 1 hour. Inhibition assays were performed in ...

ACS Chem Biol 8: 1469-78 (2013)


Article DOI: 10.1021/cb400100g
BindingDB Entry DOI: 10.7270/Q2FQ9V7S
More data for this
Ligand-Target Pair