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BDBM50147212 CHEMBL3765311

SMILES: COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C

InChI Key: InChIKey=QKFUCROVTLGTAV-KIETVADZNA-N

Data: 15 EC50

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 15 hits for monomerid = 50147212   
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
Pregnane X receptor (PXR)


(Homo sapiens (Human))
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
PDB

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Article
PubMed
n/an/an/an/a 3.30E+3n/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Activation of PXR (unknown origin)


Bioorg Med Chem Lett 26: 1475-9 (2016)


Article DOI: 10.1016/j.bmcl.2016.01.050
BindingDB Entry DOI: 10.7270/Q28G8NJ0
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
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n/an/an/an/a 0.0100n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5A in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay


Bioorg Med Chem Lett 28: 1954-1957 (2018)

More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
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n/an/an/an/a 6.40n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5A L31V mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay


Bioorg Med Chem Lett 28: 1954-1957 (2018)

More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
PDB

UniProtKB/TrEMBL

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PC sid
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PubMed
n/an/an/an/a 8.80n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5A Y93C mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay


Bioorg Med Chem Lett 28: 1954-1957 (2018)

More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
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UniProtKB/TrEMBL

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PubMed
n/an/an/an/a 20n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5A Y93H mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay


Bioorg Med Chem Lett 28: 1954-1957 (2018)

More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
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n/an/an/an/a 0.5n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5A L31V mutant in HCV genotype 1b assessed as reduction in viral replication by cell based replicon assay


Bioorg Med Chem Lett 28: 1954-1957 (2018)

More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
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PubMed
n/an/an/an/a 8.5n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5A Q30R mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay


Bioorg Med Chem Lett 28: 1954-1957 (2018)

More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
PDB

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PubMed
n/an/an/an/a 5.5n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5A Q30H mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay


Bioorg Med Chem Lett 28: 1954-1957 (2018)

More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
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n/an/an/an/a 0.00400n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5A M28V mutant in HCV genotype 1a assessed as reduction in viral replication by cell based replicon assay


Bioorg Med Chem Lett 28: 1954-1957 (2018)

More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
PDB

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n/an/an/an/a 286n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5A in HCV genotype 2b assessed as reduction in viral replication by cell based replicon assay


Bioorg Med Chem Lett 28: 1954-1957 (2018)

More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
PDB

UniProtKB/TrEMBL

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n/an/an/an/a 0.400n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5A in HCV genotype 2a assessed as reduction in viral replication by cell based replicon assay


Bioorg Med Chem Lett 28: 1954-1957 (2018)

More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
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n/an/an/an/a 0.00100n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5A in HCV genotype 1b assessed as reduction in viral replication by cell based replicon assay


Bioorg Med Chem Lett 28: 1954-1957 (2018)

More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
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n/an/an/an/a 0.300n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5A in HCV genotype 4a assessed as reduction in viral replication by cell based replicon assay


Bioorg Med Chem Lett 28: 1954-1957 (2018)

More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
PDB

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n/an/an/an/a 4n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5A in HCV genotype 3a assessed as reduction in viral replication by cell based replicon assay


Bioorg Med Chem Lett 28: 1954-1957 (2018)

More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50147212
PNG
(CHEMBL3765311)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1cc2cc(ccc2o1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1/C42H50N8O7/c1-23(2)35(47-41(53)55-5)39(51)49-17-7-9-31(49)37-43-21-29(45-37)25-11-13-26(14-12-25)34-20-28-19-27(15-16-33(28)57-34)30-22-44-38(46-30)32-10-8-18-50(32)40(52)36(24(3)4)48-42(54)56-6/h11-16,19-24,31-32,35-36H,7-10,17-18H2,1-6H3,(H,43,45)(H,44,46)(H,47,53)(H,48,54)/t31-,32-,35-,36-/s2
PDB

UniProtKB/TrEMBL

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PubMed
n/an/an/an/a 2.30n/an/an/an/a



Merck & Co.

Curated by ChEMBL


Assay Description
Inhibition of HCV NS5A Y93H mutant in HCV genotype 1b assessed as reduction in viral replication by cell based replicon assay


Bioorg Med Chem Lett 28: 1954-1957 (2018)

More data for this
Ligand-Target Pair