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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Genome polyprotein' and Ligand = 'BDBM50485489'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Genome polyprotein


(Hepacivirus C)
BDBM50485489
PNG
(CHEMBL1672609 | MK-1220)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCc1cc3c(O2)nccc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C40H53N5O9S/c1-5-27-21-40(27,37(48)44-55(50,51)29-13-14-29)43-34(46)31-20-28-22-45(31)36(47)33(24-10-7-6-8-11-24)42-38(49)53-23-39(2,3)16-9-12-26-18-30-25(19-32(26)52-4)15-17-41-35(30)54-28/h5,15,17-19,24,27-29,31,33H,1,6-14,16,20-23H2,2-4H3,(H,42,49)(H,43,46)(H,44,48)/t27-,28-,31+,33+,40-/m1/s1
PDB

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UniProtKB/TrEMBL

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PC cid
PC sid
UniChem
Article
PubMed
27n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease D168V mutant expressed in Escherichia coli by time-resolved fluorescence ana...


ACS Med Chem Lett 3: 332-6 (2012)


Article DOI: 10.1021/ml300017p
BindingDB Entry DOI: 10.7270/Q2KH0R6V
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)
BDBM50485489
PNG
(CHEMBL1672609 | MK-1220)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCc1cc3c(O2)nccc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C40H53N5O9S/c1-5-27-21-40(27,37(48)44-55(50,51)29-13-14-29)43-34(46)31-20-28-22-45(31)36(47)33(24-10-7-6-8-11-24)42-38(49)53-23-39(2,3)16-9-12-26-18-30-25(19-32(26)52-4)15-17-41-35(30)54-28/h5,15,17-19,24,27-29,31,33H,1,6-14,16,20-23H2,2-4H3,(H,42,49)(H,43,46)(H,44,48)/t27-,28-,31+,33+,40-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
540n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156T mutant expressed in Escherichia coli by time-resolved fluorescence ana...


ACS Med Chem Lett 3: 332-6 (2012)


Article DOI: 10.1021/ml300017p
BindingDB Entry DOI: 10.7270/Q2KH0R6V
More data for this
Ligand-Target Pair
Genome polyprotein


(Hepacivirus C)
BDBM50485489
PNG
(CHEMBL1672609 | MK-1220)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)OCC(C)(C)CCCc1cc3c(O2)nccc3cc1OC)C1CCCCC1)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C40H53N5O9S/c1-5-27-21-40(27,37(48)44-55(50,51)29-13-14-29)43-34(46)31-20-28-22-45(31)36(47)33(24-10-7-6-8-11-24)42-38(49)53-23-39(2,3)16-9-12-26-18-30-25(19-32(26)52-4)15-17-41-35(30)54-28/h5,15,17-19,24,27-29,31,33H,1,6-14,16,20-23H2,2-4H3,(H,42,49)(H,43,46)(H,44,48)/t27-,28-,31+,33+,40-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
790n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus (isolate BK) genotype 1b NS3/4a protease A156V mutant expressed in Escherichia coli by time-resolved fluorescence ana...


ACS Med Chem Lett 3: 332-6 (2012)


Article DOI: 10.1021/ml300017p
BindingDB Entry DOI: 10.7270/Q2KH0R6V
More data for this
Ligand-Target Pair