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BDBM9758 2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deriv. 29::tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-({3-cyclopropyl-1-[({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)carbamoyl]-1-oxopropan-2-yl}carbamoyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate

SMILES: CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)c1ccccc1

InChI Key: InChIKey=JQBKYSQXCVMPJQ-DOCQBQAVSA-N

Data: 1 KI

PDB links: 3 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 = 9758   
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))		BDBM9758
PNG
(2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deri...)
Show SMILES CN(C)C(=O)[C@@H](NC(=O)CNC(=O)C(=O)C(CC1CC1)NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)c1ccccc1 |r,TLB:30:29:26.25:28|
Show InChI InChI=1S/C39H56N6O8/c1-39(2,3)53-38(52)43-31(25-14-10-7-11-15-25)37(51)45-27-19-18-26(21-27)32(45)34(48)41-28(20-23-16-17-23)33(47)35(49)40-22-29(46)42-30(36(50)44(4)5)24-12-8-6-9-13-24/h6,8-9,12-13,23,25-28,30-32H,7,10-11,14-22H2,1-5H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t26?,27?,28?,30-,31-,32-/m0/s1
PDB
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PC cid
PC sid
UniChem

Similars
Article
PubMed
 20 -10.7n/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...

Bioorg Med Chem Lett 16: 1628-32 (2006)


Article DOI: 10.1016/j.bmcl.2005.12.046
BindingDB Entry DOI: 10.7270/Q2B856BB
More data for this
Ligand-Target Pair