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Compile Data Set for Download or QSAR

Found 3 hits Enz. Inhib. hit(s) with Target = 'Genome polyprotein' and Ligand = 'BDBM50485491'   
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)
BDBM50485491
PNG
(CHEMBL2063088)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])CCCCCc1nc3ccc(OC)cc3cc1O2)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C41H55N5O9S/c1-6-26-22-41(26,38(49)45-56(51,52)29-16-17-29)44-36(47)32-21-28-23-46(32)37(48)35(40(2,3)4)43-39(50)55-33-14-10-12-24(33)11-8-7-9-13-31-34(54-28)20-25-19-27(53-5)15-18-30(25)42-31/h6,15,18-20,24,26,28-29,32-33,35H,1,7-14,16-17,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t24-,26-,28-,32+,33-,35-,41-/m1/s1
PDB

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KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
0.0600n/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)
BDBM50485491
PNG
(CHEMBL2063088)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])CCCCCc1nc3ccc(OC)cc3cc1O2)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C41H55N5O9S/c1-6-26-22-41(26,38(49)45-56(51,52)29-16-17-29)44-36(47)32-21-28-23-46(32)37(48)35(40(2,3)4)43-39(50)55-33-14-10-12-24(33)11-8-7-9-13-31-34(54-28)20-25-19-27(53-5)15-18-30(25)42-31/h6,15,18-20,24,26,28-29,32-33,35H,1,7-14,16-17,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t24-,26-,28-,32+,33-,35-,41-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
2.40n/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)
BDBM50485491
PNG
(CHEMBL2063088)
Show SMILES [H][C@@]12C[C@H](N(C1)C(=O)[C@@H](NC(=O)O[C@]1([H])CCC[C@@]1([H])CCCCCc1nc3ccc(OC)cc3cc1O2)C(C)(C)C)C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1 |r|
Show InChI InChI=1S/C41H55N5O9S/c1-6-26-22-41(26,38(49)45-56(51,52)29-16-17-29)44-36(47)32-21-28-23-46(32)37(48)35(40(2,3)4)43-39(50)55-33-14-10-12-24(33)11-8-7-9-13-31-34(54-28)20-25-19-27(53-5)15-18-30(25)42-31/h6,15,18-20,24,26,28-29,32-33,35H,1,7-14,16-17,21-23H2,2-5H3,(H,43,50)(H,44,47)(H,45,49)/t24-,26-,28-,32+,33-,35-,41-/m1/s1
PDB

Reactome pathway
KEGG

UniProtKB/TrEMBL

DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
11n/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