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BDBM50387084 BMS-790052::DACLATASVIR

SMILES: COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C

InChI Key: InChIKey=FKRSSPOQAMALKA-CUPIEXAXSA-N

Data: 15 IC50  17 EC50

Find this compound or compounds like it in BindingDB:
Substructure
Similarity at least:  must be >=0.5
Exact match

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 32 hits for monomerid = 50387084   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP3A4


J Med Chem 57: 7716-30 (2014)


Article DOI: 10.1021/jm500951r
BindingDB Entry DOI: 10.7270/Q2P55Q21
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 0.00900n/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus 1b con1 NS5A


Bioorg Med Chem Lett 30: (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP1A2


J Med Chem 57: 7716-30 (2014)


Article DOI: 10.1021/jm500951r
BindingDB Entry DOI: 10.7270/Q2P55Q21
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 5.95E+4n/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2C9


J Med Chem 57: 7716-30 (2014)


Article DOI: 10.1021/jm500951r
BindingDB Entry DOI: 10.7270/Q2P55Q21
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 5.95E+4n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP2C9


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP2D6


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP3A4


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Veterans Affairs Medical Center

Curated by ChEMBL


Assay Description
Inhibition of human CYP1A2


Bioorg Med Chem Lett 23: 2031-4 (2013)


Article DOI: 10.1016/j.bmcl.2013.02.023
BindingDB Entry DOI: 10.7270/Q2833TDK
More data for this
Ligand-Target Pair
Cytochrome P450 1A


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of CYP1A2


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Cytochrome P450 3A4


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 7.20E+3n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of CYP3A4


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of CYP2D6


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Cytochrome P450 2C9


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 5.95E+4n/an/an/an/an/an/a



Emory University

Curated by ChEMBL


Assay Description
Inhibition of CYP2C9


Bioorg Med Chem Lett 22: 4864-8 (2012)


Article DOI: 10.1016/j.bmcl.2012.05.039
BindingDB Entry DOI: 10.7270/Q2CJ8FHP
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 4n/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b assessed as decrease in viral replication


ACS Med Chem Lett 10: 1094-1097 (2019)


Article DOI: 10.1021/acsmedchemlett.9b00286
More data for this
Ligand-Target Pair
1,3-beta-glucan synthase component GLS2


(Saccharomyces cerevisiae)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 2.92E+4n/an/an/an/an/an/a



Bristol-Myers Squibb Research and Development

Curated by ChEMBL


Assay Description
Inhibition of human ERG by whole cell patch clamp assay


J Med Chem 57: 2013-32 (2014)


Article DOI: 10.1021/jm401836p
BindingDB Entry DOI: 10.7270/Q28918V3
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 0.00900n/an/an/an/a



National Health Research Institutes

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 d...


Eur J Med Chem 167: 245-268 (2019)


Article DOI: 10.1016/j.ejmech.2019.02.016
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 32n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase rep...


J Med Chem 63: 4155-4170 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02176
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 5.28E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a con infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase...


J Med Chem 63: 4155-4170 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02176
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 4.94E+4n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NS5A in patient-derived HCV genotype 2a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs b...


J Med Chem 63: 4155-4170 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02176
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 412n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 3a con infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase...


J Med Chem 63: 4155-4170 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02176
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 115n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NS5A in patient-derived HCV genotype 3a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs b...


J Med Chem 63: 4155-4170 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02176
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 8.10n/an/an/an/a



GlaxoSmithKline

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase rep...


J Med Chem 63: 4155-4170 (2020)


Article DOI: 10.1021/acs.jmedchem.9b02176
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 0.00900n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 2a infected in human Huh7.5/J6/JFH1/EMCVIRES/hRlucNeo cells assessed as inhibition of replicon levels incubated fo...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a 0.0230n/an/an/an/an/an/a



Lupin Ltd.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for...


J Med Chem 62: 10563-10582 (2019)


Article DOI: 10.1021/acs.jmedchem.9b01562
More data for this
Ligand-Target Pair
Nonstructural protein 5A


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 0.0500n/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in Hepatitis C virus subtype 1a replicon assessed as reduction in viral replication using Ac-Asp-Glu-Asp (EDANS)-Glu-Glu-Abu-(COO)...


Bioorg Med Chem Lett 30: (2020)

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


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 0.00900n/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in Hepatitis C virus subtype 1b replicon assessed as reduction in viral replication using Ac-Asp-Glu-Asp (EDANS)-Glu-Glu-Abu-(COO)...


Bioorg Med Chem Lett 30: (2020)

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


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 0.0710n/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of NS5A in Hepatitis C virus subtype 2a replicon assessed as reduction in viral replication using Ac-Asp-Glu-Asp (EDANS)-Glu-Glu-Abu-(COO)...


Bioorg Med Chem Lett 30: (2020)

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


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 0.0710n/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus 2a NS5A


Bioorg Med Chem Lett 30: (2020)

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


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 0.146n/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus 3a NS5A


Bioorg Med Chem Lett 30: (2020)

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


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 61n/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus 1a NS5A Q30R mutant


Bioorg Med Chem Lett 30: (2020)

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


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 1.26E+3n/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus 1a NS5A Q30E mutant


Bioorg Med Chem Lett 30: (2020)

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


(Hepatitis C virus)
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/an/an/a 0.0500n/an/an/an/a



Japan Tobacco Inc.

Curated by ChEMBL


Assay Description
Inhibition of Hepatitis C virus 1a H77 NS5A


Bioorg Med Chem Lett 30: (2020)

More data for this
Ligand-Target Pair
Cytochrome P450 2D6


(Homo sapiens (Human))
BDBM50387084
PNG
(BMS-790052 | DACLATASVIR)
Show SMILES COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1nc(c[nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1c[nH]c(n1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C
Show InChI InChI=1S/C40H50N8O6/c1-23(2)33(45-39(51)53-5)37(49)47-19-7-9-31(47)35-41-21-29(43-35)27-15-11-25(12-16-27)26-13-17-28(18-14-26)30-22-42-36(44-30)32-10-8-20-48(32)38(50)34(24(3)4)46-40(52)54-6/h11-18,21-24,31-34H,7-10,19-20H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)/t31-,32-,33-,34-/m0/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Alla Chem LLC

Curated by ChEMBL


Assay Description
Inhibition of human liver CYP2D6


J Med Chem 57: 7716-30 (2014)


Article DOI: 10.1021/jm500951r
BindingDB Entry DOI: 10.7270/Q2P55Q21
More data for this
Ligand-Target Pair