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BDBM9755 2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deriv. 26::tert-butyl N-[(1S)-1-cyclohexyl-2-[(3S)-3-({1-[({[(S)-(dimethylcarbamoyl)(phenyl)methyl]carbamoyl}methyl)carbamoyl]-1-oxopentan-2-yl}carbamoyl)-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]carbamate

SMILES: CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1

InChI Key: InChIKey=SANAKVHOEONSCW-CXIOJDHNSA-N

Data: 1 KI

PDB links: 1 PDB ID contains this monomer as substructures. 1 PDB ID contains 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 = 9755   
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))		BDBM9755
PNG
(2-aza-bicyclo[2.2.1]heptane-3-carboxylic acid deri...)
Show SMILES CCCC(NC(=O)[C@@H]1C2CCC(C2)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1 |r,TLB:14:13:10.9:12|
Show InChI InChI=1S/C38H56N6O8/c1-7-14-27(32(46)34(48)39-22-28(45)41-29(35(49)43(5)6)23-15-10-8-11-16-23)40-33(47)31-25-19-20-26(21-25)44(31)36(50)30(24-17-12-9-13-18-24)42-37(51)52-38(2,3)4/h8,10-11,15-16,24-27,29-31H,7,9,12-14,17-22H2,1-6H3,(H,39,48)(H,40,47)(H,41,45)(H,42,51)/t25?,26?,27?,29-,30-,31-/m0/s1
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MMDB

UniProtKB/SwissProt

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PC cid
PC sid
UniChem

Similars
Article
PubMed
 90 -9.77n/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