Found 44 hits Enz. Inhib. hit(s) with all data for entry = 50010213 Target/Host
(Institution) | Ligand | Target/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 | pH | Temp
°C |
|---|
Cytochrome P450 2E1
(Homo sapiens (Human)) | BDBM50536234
(CHEMBL4580214)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.38,-2.29,;35.52,-3.57,;36.19,-4.95,;35.33,-6.22,;33.79,-6.11,;33.11,-4.74,;33.98,-3.46,;32.94,-7.39,;33.62,-8.77,;31.4,-7.29,;30.72,-5.91,;29.18,-5.81,;28.33,-7.09,;28.5,-4.43,;29.37,-3.14,;28.7,-1.78,;27.16,-1.67,;26.3,-2.94,;26.98,-4.33,;30.55,-8.57,;29.01,-8.63,;28.58,-10.11,;29.86,-10.97,;31.08,-10.02,;32.4,-10.79,;32.4,-12.33,;33.74,-10.02,;27.14,-10.64,;25.68,-11.17,;24.24,-11.7,;23.06,-10.71,;23.97,-13.22,;22.58,-12.31,)| Show InChI InChI=1S/C25H34N2O5S/c1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31/h15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31)/t17-,18- | PDB
MMDB
Reactome pathway
KEGG
UniProtKB/SwissProt
B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | 1.40E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of CYP2E1 (unknown origin) |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Cytochrome P450 4B1
(Homo sapiens) | BDBM50536234
(CHEMBL4580214)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.38,-2.29,;35.52,-3.57,;36.19,-4.95,;35.33,-6.22,;33.79,-6.11,;33.11,-4.74,;33.98,-3.46,;32.94,-7.39,;33.62,-8.77,;31.4,-7.29,;30.72,-5.91,;29.18,-5.81,;28.33,-7.09,;28.5,-4.43,;29.37,-3.14,;28.7,-1.78,;27.16,-1.67,;26.3,-2.94,;26.98,-4.33,;30.55,-8.57,;29.01,-8.63,;28.58,-10.11,;29.86,-10.97,;31.08,-10.02,;32.4,-10.79,;32.4,-12.33,;33.74,-10.02,;27.14,-10.64,;25.68,-11.17,;24.24,-11.7,;23.06,-10.71,;23.97,-13.22,;22.58,-12.31,)| Show InChI InChI=1S/C25H34N2O5S/c1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31/h15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31)/t17-,18- | PDB
MMDB
UniProtKB/SwissProt
B.MOAD
DrugBank
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | >4.00E+4 | n/a | n/a | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of CYP450 (unknown origin) |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536237
(CHEMBL4572781)Show SMILES C[C@H](N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C)C(=O)N(C)C |r,wU:8.8,wD:5.4,1.0,(13.48,-16.92,;12.63,-18.2,;13.31,-19.58,;14.85,-19.68,;15.53,-21.06,;15.7,-18.4,;17.24,-18.51,;18.1,-17.24,;17.42,-15.85,;18.28,-14.58,;15.89,-15.75,;15.02,-17.03,;12.45,-20.86,;10.92,-20.92,;10.49,-22.4,;11.77,-23.26,;12.99,-22.31,;14.31,-23.08,;14.31,-24.62,;15.65,-22.31,;9.05,-22.93,;7.59,-23.46,;6.15,-23.99,;4.97,-23,;5.88,-25.51,;4.49,-24.6,;11.09,-18.1,;10.24,-19.38,;10.41,-16.72,;11.27,-15.44,;8.87,-16.61,)| Show InChI InChI=1S/C24H34N2O4S/c1-15-8-10-17(11-9-15)22(28)26(16(2)21(27)25(6)7)19-14-18(12-13-24(3,4)5)31-20(19)23(29)30/h14-17H,8-11H2,1-7H3,(H,29,30)/t15-,16-,17-/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 7 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1a NS5A infected in human W11.8 cells assessed as reduction in viral RNA replication after 4 days by ELISA |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536236
(CHEMBL4593452)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(16.57,-2.52,;15.71,-3.8,;16.39,-5.18,;15.53,-6.46,;13.99,-6.34,;13.31,-4.97,;14.17,-3.69,;13.14,-7.62,;13.82,-9.01,;11.6,-7.52,;10.92,-6.14,;9.38,-6.04,;8.53,-7.32,;8.7,-4.66,;9.43,-3.3,;8.35,-2.19,;6.97,-2.88,;7.19,-4.4,;10.74,-8.8,;9.21,-8.87,;8.78,-10.35,;10.06,-11.2,;11.27,-10.25,;12.6,-11.02,;12.6,-12.56,;13.93,-10.25,;7.34,-10.87,;5.88,-11.41,;4.44,-11.93,;3.25,-10.95,;4.17,-13.45,;2.78,-12.55,)| Show InChI InChI=1S/C25H34N2O4S/c1-17-7-9-18(10-8-17)23(29)27(16-21(28)26-13-5-6-14-26)20-15-19(11-12-25(2,3)4)32-22(20)24(30)31/h15,17-18H,5-10,13-14,16H2,1-4H3,(H,30,31)/t17-,18- | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 21 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536238
(CHEMBL4513308)Show SMILES CC[C@H](N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C)C(=O)N(C)C |r,wU:9.9,wD:6.5,2.1,(31.21,-2.59,;31.89,-3.98,;31.04,-5.26,;31.72,-6.64,;33.26,-6.74,;33.94,-8.12,;34.11,-5.46,;35.65,-5.57,;36.51,-4.3,;35.83,-2.91,;36.69,-1.64,;34.29,-2.81,;33.43,-4.09,;30.86,-7.92,;29.33,-7.98,;28.9,-9.46,;30.18,-10.32,;31.39,-9.37,;32.72,-10.13,;32.72,-11.67,;34.05,-9.37,;27.46,-9.99,;26,-10.52,;24.56,-11.05,;23.38,-10.06,;24.29,-12.56,;22.9,-11.66,;29.5,-5.15,;28.65,-6.43,;28.82,-3.77,;29.68,-2.49,;27.28,-3.67,)| Show InChI InChI=1S/C25H36N2O4S/c1-8-19(23(29)26(6)7)27(22(28)17-11-9-16(2)10-12-17)20-15-18(13-14-25(3,4)5)32-21(20)24(30)31/h15-17,19H,8-12H2,1-7H3,(H,30,31)/t16-,17-,19-/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 16 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepacivirus C) | BDBM50536234
(CHEMBL4580214)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.38,-2.29,;35.52,-3.57,;36.19,-4.95,;35.33,-6.22,;33.79,-6.11,;33.11,-4.74,;33.98,-3.46,;32.94,-7.39,;33.62,-8.77,;31.4,-7.29,;30.72,-5.91,;29.18,-5.81,;28.33,-7.09,;28.5,-4.43,;29.37,-3.14,;28.7,-1.78,;27.16,-1.67,;26.3,-2.94,;26.98,-4.33,;30.55,-8.57,;29.01,-8.63,;28.58,-10.11,;29.86,-10.97,;31.08,-10.02,;32.4,-10.79,;32.4,-12.33,;33.74,-10.02,;27.14,-10.64,;25.68,-11.17,;24.24,-11.7,;23.06,-10.71,;23.97,-13.22,;22.58,-12.31,)| Show InChI InChI=1S/C25H34N2O5S/c1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31/h15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31)/t17-,18- | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 120 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HCV genotype 1a NS5B M423V mutant |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepacivirus C) | BDBM50536234
(CHEMBL4580214)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.38,-2.29,;35.52,-3.57,;36.19,-4.95,;35.33,-6.22,;33.79,-6.11,;33.11,-4.74,;33.98,-3.46,;32.94,-7.39,;33.62,-8.77,;31.4,-7.29,;30.72,-5.91,;29.18,-5.81,;28.33,-7.09,;28.5,-4.43,;29.37,-3.14,;28.7,-1.78,;27.16,-1.67,;26.3,-2.94,;26.98,-4.33,;30.55,-8.57,;29.01,-8.63,;28.58,-10.11,;29.86,-10.97,;31.08,-10.02,;32.4,-10.79,;32.4,-12.33,;33.74,-10.02,;27.14,-10.64,;25.68,-11.17,;24.24,-11.7,;23.06,-10.71,;23.97,-13.22,;22.58,-12.31,)| Show InChI InChI=1S/C25H34N2O5S/c1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31/h15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31)/t17-,18- | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 280 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HCV genotype 1a NS5B M423T mutant |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepacivirus C) | BDBM50536234
(CHEMBL4580214)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.38,-2.29,;35.52,-3.57,;36.19,-4.95,;35.33,-6.22,;33.79,-6.11,;33.11,-4.74,;33.98,-3.46,;32.94,-7.39,;33.62,-8.77,;31.4,-7.29,;30.72,-5.91,;29.18,-5.81,;28.33,-7.09,;28.5,-4.43,;29.37,-3.14,;28.7,-1.78,;27.16,-1.67,;26.3,-2.94,;26.98,-4.33,;30.55,-8.57,;29.01,-8.63,;28.58,-10.11,;29.86,-10.97,;31.08,-10.02,;32.4,-10.79,;32.4,-12.33,;33.74,-10.02,;27.14,-10.64,;25.68,-11.17,;24.24,-11.7,;23.06,-10.71,;23.97,-13.22,;22.58,-12.31,)| Show InChI InChI=1S/C25H34N2O5S/c1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31/h15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31)/t17-,18- | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 400 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HCV genotype 1a NS5B L419I mutant |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepacivirus C) | BDBM50536234
(CHEMBL4580214)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.38,-2.29,;35.52,-3.57,;36.19,-4.95,;35.33,-6.22,;33.79,-6.11,;33.11,-4.74,;33.98,-3.46,;32.94,-7.39,;33.62,-8.77,;31.4,-7.29,;30.72,-5.91,;29.18,-5.81,;28.33,-7.09,;28.5,-4.43,;29.37,-3.14,;28.7,-1.78,;27.16,-1.67,;26.3,-2.94,;26.98,-4.33,;30.55,-8.57,;29.01,-8.63,;28.58,-10.11,;29.86,-10.97,;31.08,-10.02,;32.4,-10.79,;32.4,-12.33,;33.74,-10.02,;27.14,-10.64,;25.68,-11.17,;24.24,-11.7,;23.06,-10.71,;23.97,-13.22,;22.58,-12.31,)| Show InChI InChI=1S/C25H34N2O5S/c1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31/h15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31)/t17-,18- | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 240 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HCV genotype 1a NS5B L419M mutant |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536234
(CHEMBL4580214)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.38,-2.29,;35.52,-3.57,;36.19,-4.95,;35.33,-6.22,;33.79,-6.11,;33.11,-4.74,;33.98,-3.46,;32.94,-7.39,;33.62,-8.77,;31.4,-7.29,;30.72,-5.91,;29.18,-5.81,;28.33,-7.09,;28.5,-4.43,;29.37,-3.14,;28.7,-1.78,;27.16,-1.67,;26.3,-2.94,;26.98,-4.33,;30.55,-8.57,;29.01,-8.63,;28.58,-10.11,;29.86,-10.97,;31.08,-10.02,;32.4,-10.79,;32.4,-12.33,;33.74,-10.02,;27.14,-10.64,;25.68,-11.17,;24.24,-11.7,;23.06,-10.71,;23.97,-13.22,;22.58,-12.31,)| Show InChI InChI=1S/C25H34N2O5S/c1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31/h15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31)/t17-,18- | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 4.80E+3 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HCV genotype 2a NS5A |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536239
(CHEMBL4537840)Show SMILES COC1CCN(CC1)C(=O)CN(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:17.18,wD:14.14,(46.84,-.1,;45.98,-1.38,;46.66,-2.76,;48.2,-2.87,;48.87,-4.25,;48.01,-5.52,;46.48,-5.43,;45.8,-4.04,;48.69,-6.9,;47.83,-8.18,;50.22,-7.01,;50.9,-8.39,;52.44,-8.49,;53.12,-9.87,;53.3,-7.21,;54.84,-7.32,;55.69,-6.05,;55.02,-4.66,;55.88,-3.38,;53.48,-4.56,;52.62,-5.84,;50.05,-9.67,;48.51,-9.73,;48.09,-11.21,;49.37,-12.07,;50.58,-11.12,;51.91,-11.88,;51.9,-13.42,;53.24,-11.11,;46.64,-11.74,;45.19,-12.27,;43.74,-12.8,;42.56,-11.81,;43.48,-14.31,;42.08,-13.41,)| Show InChI InChI=1S/C27H38N2O5S/c1-18-6-8-19(9-7-18)25(31)29(17-23(30)28-14-11-20(34-5)12-15-28)22-16-21(10-13-27(2,3)4)35-24(22)26(32)33/h16,18-20H,6-9,11-12,14-15,17H2,1-5H3,(H,32,33)/t18-,19- | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 17 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536240
(CHEMBL4543917)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCC(O)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(38.52,-30.19,;37.66,-31.47,;38.33,-32.86,;37.48,-34.13,;35.94,-34.02,;35.26,-32.65,;36.12,-31.37,;35.08,-35.3,;35.76,-36.68,;33.55,-35.2,;32.87,-33.81,;31.33,-33.71,;30.47,-34.99,;30.65,-32.33,;31.51,-31.06,;30.84,-29.68,;29.3,-29.57,;28.63,-28.19,;28.44,-30.85,;29.12,-32.24,;32.69,-36.48,;31.15,-36.54,;30.73,-38.02,;32.01,-38.88,;33.22,-37.93,;34.55,-38.69,;34.55,-40.23,;35.88,-37.92,;29.28,-38.55,;27.83,-39.08,;26.38,-39.61,;25.2,-38.62,;26.12,-41.12,;24.73,-40.22,)| Show InChI InChI=1S/C26H36N2O5S/c1-17-5-7-18(8-6-17)24(31)28(16-22(30)27-13-10-19(29)11-14-27)21-15-20(9-12-26(2,3)4)34-23(21)25(32)33/h15,17-19,29H,5-8,10-11,13-14,16H2,1-4H3,(H,32,33)/t17-,18- | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 64 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536234
(CHEMBL4580214)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.38,-2.29,;35.52,-3.57,;36.19,-4.95,;35.33,-6.22,;33.79,-6.11,;33.11,-4.74,;33.98,-3.46,;32.94,-7.39,;33.62,-8.77,;31.4,-7.29,;30.72,-5.91,;29.18,-5.81,;28.33,-7.09,;28.5,-4.43,;29.37,-3.14,;28.7,-1.78,;27.16,-1.67,;26.3,-2.94,;26.98,-4.33,;30.55,-8.57,;29.01,-8.63,;28.58,-10.11,;29.86,-10.97,;31.08,-10.02,;32.4,-10.79,;32.4,-12.33,;33.74,-10.02,;27.14,-10.64,;25.68,-11.17,;24.24,-11.7,;23.06,-10.71,;23.97,-13.22,;22.58,-12.31,)| Show InChI InChI=1S/C25H34N2O5S/c1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31/h15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31)/t17-,18- | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
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UniChem
| Article
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| n/a | n/a | n/a | n/a | 23 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536241
(CHEMBL4559288)Show SMILES CCN(CC)C(=O)CN(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:14.14,wD:11.10,(69.43,-29.13,;70.11,-30.51,;69.25,-31.79,;67.72,-31.69,;67.03,-30.31,;69.93,-33.17,;69.08,-34.45,;71.47,-33.27,;72.15,-34.65,;73.69,-34.75,;74.37,-36.14,;74.54,-33.47,;76.08,-33.59,;76.94,-32.31,;76.26,-30.93,;77.13,-29.65,;74.73,-30.82,;73.86,-32.1,;71.29,-35.93,;69.76,-36,;69.33,-37.48,;70.61,-38.33,;71.83,-37.38,;73.15,-38.15,;73.15,-39.69,;74.49,-37.38,;67.89,-38,;66.43,-38.54,;64.99,-39.06,;63.81,-38.08,;64.72,-40.58,;63.33,-39.68,)| Show InChI InChI=1S/C25H36N2O4S/c1-7-26(8-2)21(28)16-27(23(29)18-11-9-17(3)10-12-18)20-15-19(13-14-25(4,5)6)32-22(20)24(30)31/h15,17-18H,7-12,16H2,1-6H3,(H,30,31)/t17-,18- | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 23 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536242
(CHEMBL4579069)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N(C)C)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(58.95,-30.17,;58.09,-31.45,;58.76,-32.83,;57.9,-34.11,;56.36,-33.99,;55.68,-32.62,;56.55,-31.34,;55.51,-35.27,;56.19,-36.66,;53.97,-35.17,;53.29,-33.79,;51.75,-33.69,;50.9,-34.97,;51.07,-32.31,;51.93,-31.03,;49.54,-32.21,;53.12,-36.45,;51.58,-36.52,;51.16,-38,;52.43,-38.85,;53.65,-37.9,;54.97,-38.67,;54.97,-40.21,;56.31,-37.9,;49.71,-38.52,;48.26,-39.06,;46.81,-39.58,;45.63,-38.6,;46.54,-41.1,;45.15,-40.2,)| Show InChI InChI=1S/C23H32N2O4S/c1-15-7-9-16(10-8-15)21(27)25(14-19(26)24(5)6)18-13-17(11-12-23(2,3)4)30-20(18)22(28)29/h13,15-16H,7-10,14H2,1-6H3,(H,28,29)/t15-,16- | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 12 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536243
(CHEMBL4556107)Show SMILES COC[C@H](N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C)C(=O)N(C)C |r,wU:10.10,wD:7.6,3.2,(54.1,-14.67,;53.25,-15.95,;53.93,-17.33,;53.07,-18.61,;53.75,-19.99,;55.29,-20.09,;55.97,-21.47,;56.15,-18.81,;57.69,-18.92,;58.54,-17.65,;57.87,-16.27,;58.73,-14.99,;56.33,-16.16,;55.47,-17.44,;52.9,-21.27,;51.36,-21.33,;50.94,-22.81,;52.22,-23.67,;53.43,-22.72,;54.76,-23.49,;54.75,-25.03,;56.09,-22.72,;49.49,-23.34,;48.04,-23.87,;46.59,-24.4,;45.41,-23.41,;46.33,-25.92,;44.93,-25.01,;51.54,-18.51,;50.68,-19.79,;50.86,-17.13,;51.71,-15.85,;49.32,-17.03,)| Show InChI InChI=1S/C25H36N2O5S/c1-16-8-10-17(11-9-16)22(28)27(20(15-32-7)23(29)26(5)6)19-14-18(12-13-25(2,3)4)33-21(19)24(30)31/h14,16-17,20H,8-11,15H2,1-7H3,(H,30,31)/t16-,17-,20-/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
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UniChem
| Article
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| n/a | n/a | n/a | n/a | 7 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536244
(CHEMBL4522557)Show SMILES CCC[C@H](N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C)C(=O)N(C)C |r,wU:10.10,wD:7.6,3.2,(32.1,-14.36,;31.25,-15.65,;31.93,-17.03,;31.07,-18.31,;31.75,-19.69,;33.29,-19.79,;33.97,-21.17,;34.14,-18.51,;35.68,-18.62,;36.54,-17.35,;35.86,-15.96,;36.73,-14.69,;34.33,-15.86,;33.46,-17.14,;30.89,-20.97,;29.36,-21.03,;28.93,-22.51,;30.21,-23.37,;31.43,-22.42,;32.75,-23.19,;32.75,-24.73,;34.09,-22.42,;27.49,-23.04,;26.03,-23.57,;24.59,-24.1,;23.41,-23.11,;24.32,-25.62,;22.93,-24.71,;29.53,-18.21,;28.68,-19.49,;28.85,-16.82,;29.71,-15.54,;27.32,-16.72,)| Show InChI InChI=1S/C26H38N2O4S/c1-8-9-20(24(30)27(6)7)28(23(29)18-12-10-17(2)11-13-18)21-16-19(14-15-26(3,4)5)33-22(21)25(31)32/h16-18,20H,8-13H2,1-7H3,(H,31,32)/t17-,18-,20-/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 14 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536245
(CHEMBL4552952)Show SMILES C[C@@H](N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C)C(=O)N(C)C |r,wU:8.8,1.0,wD:5.4,(13.33,-31,;12.47,-32.28,;13.15,-33.66,;14.69,-33.76,;15.37,-35.15,;15.55,-32.48,;17.09,-32.6,;17.94,-31.32,;17.27,-29.94,;18.13,-28.66,;15.73,-29.83,;14.87,-31.11,;12.3,-34.94,;10.76,-35.01,;10.34,-36.49,;11.62,-37.34,;12.83,-36.39,;14.16,-37.16,;14.15,-38.7,;15.49,-36.39,;8.89,-37.01,;7.44,-37.55,;5.99,-38.07,;4.81,-37.09,;5.73,-39.59,;4.33,-38.69,;10.94,-32.18,;10.08,-33.46,;10.26,-30.8,;11.11,-29.52,;8.72,-30.7,)| Show InChI InChI=1S/C24H34N2O4S/c1-15-8-10-17(11-9-15)22(28)26(16(2)21(27)25(6)7)19-14-18(12-13-24(3,4)5)31-20(19)23(29)30/h14-17H,8-11H2,1-7H3,(H,29,30)/t15-,16-,17-/m1/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
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UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 109 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536237
(CHEMBL4572781)Show SMILES C[C@H](N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C)C(=O)N(C)C |r,wU:8.8,wD:5.4,1.0,(13.48,-16.92,;12.63,-18.2,;13.31,-19.58,;14.85,-19.68,;15.53,-21.06,;15.7,-18.4,;17.24,-18.51,;18.1,-17.24,;17.42,-15.85,;18.28,-14.58,;15.89,-15.75,;15.02,-17.03,;12.45,-20.86,;10.92,-20.92,;10.49,-22.4,;11.77,-23.26,;12.99,-22.31,;14.31,-23.08,;14.31,-24.62,;15.65,-22.31,;9.05,-22.93,;7.59,-23.46,;6.15,-23.99,;4.97,-23,;5.88,-25.51,;4.49,-24.6,;11.09,-18.1,;10.24,-19.38,;10.41,-16.72,;11.27,-15.44,;8.87,-16.61,)| Show InChI InChI=1S/C24H34N2O4S/c1-15-8-10-17(11-9-15)22(28)26(16(2)21(27)25(6)7)19-14-18(12-13-24(3,4)5)31-20(19)23(29)30/h14-17H,8-11H2,1-7H3,(H,29,30)/t15-,16-,17-/m0/s1 | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
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UniChem
| Article
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| n/a | n/a | n/a | n/a | 5 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536234
(CHEMBL4580214)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.38,-2.29,;35.52,-3.57,;36.19,-4.95,;35.33,-6.22,;33.79,-6.11,;33.11,-4.74,;33.98,-3.46,;32.94,-7.39,;33.62,-8.77,;31.4,-7.29,;30.72,-5.91,;29.18,-5.81,;28.33,-7.09,;28.5,-4.43,;29.37,-3.14,;28.7,-1.78,;27.16,-1.67,;26.3,-2.94,;26.98,-4.33,;30.55,-8.57,;29.01,-8.63,;28.58,-10.11,;29.86,-10.97,;31.08,-10.02,;32.4,-10.79,;32.4,-12.33,;33.74,-10.02,;27.14,-10.64,;25.68,-11.17,;24.24,-11.7,;23.06,-10.71,;23.97,-13.22,;22.58,-12.31,)| Show InChI InChI=1S/C25H34N2O5S/c1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31/h15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31)/t17-,18- | PDB
UniProtKB/TrEMBL
GoogleScholar
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UniChem
| Article
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| n/a | n/a | n/a | n/a | 37 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1a NS5A infected in human W11.8 cells assessed as reduction in viral RNA replication after 4 days by ELISA |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536241
(CHEMBL4559288)Show SMILES CCN(CC)C(=O)CN(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:14.14,wD:11.10,(69.43,-29.13,;70.11,-30.51,;69.25,-31.79,;67.72,-31.69,;67.03,-30.31,;69.93,-33.17,;69.08,-34.45,;71.47,-33.27,;72.15,-34.65,;73.69,-34.75,;74.37,-36.14,;74.54,-33.47,;76.08,-33.59,;76.94,-32.31,;76.26,-30.93,;77.13,-29.65,;74.73,-30.82,;73.86,-32.1,;71.29,-35.93,;69.76,-36,;69.33,-37.48,;70.61,-38.33,;71.83,-37.38,;73.15,-38.15,;73.15,-39.69,;74.49,-37.38,;67.89,-38,;66.43,-38.54,;64.99,-39.06,;63.81,-38.08,;64.72,-40.58,;63.33,-39.68,)| Show InChI InChI=1S/C25H36N2O4S/c1-7-26(8-2)21(28)16-27(23(29)18-11-9-17(3)10-12-18)20-15-19(13-14-25(4,5)6)32-22(20)24(30)31/h15,17-18H,7-12,16H2,1-6H3,(H,30,31)/t17-,18- | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
| PC cid
PC sid
UniChem
| Article
PubMed
| n/a | n/a | n/a | n/a | 51 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1a NS5A infected in human W11.8 cells assessed as reduction in viral RNA replication after 4 days by ELISA |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536235
(Lomibuvir | VX-222)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N([C@H]1CC[C@H](O)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:4.7,10.10,wD:1.0,13.14,(11.71,-9.32,;12.03,-7.81,;13.5,-7.34,;13.82,-5.83,;12.67,-4.8,;11.21,-5.28,;10.89,-6.78,;12.99,-3.3,;14.46,-2.82,;11.85,-2.27,;12.17,-.76,;11.02,.27,;11.34,1.78,;12.81,2.25,;13.13,3.76,;13.95,1.22,;13.63,-.28,;10.38,-2.74,;9.91,-4.21,;8.37,-4.21,;7.89,-2.74,;9.14,-1.84,;9.14,-.3,;10.47,.47,;7.8,.47,;7.46,-5.45,;6.56,-6.7,;5.65,-7.94,;4.75,-9.19,;4.41,-7.04,;6.9,-8.85,)| Show InChI InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19- | PDB
UniProtKB/TrEMBL
GoogleScholar
AffyNet
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MCE
PC cid
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UniChem
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PubMed
| n/a | n/a | n/a | n/a | 53 | n/a | n/a | n/a | n/a |
Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1a NS5A infected in human W11.8 cells assessed as reduction in viral RNA replication after 4 days by ELISA |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536235
(Lomibuvir | VX-222)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N([C@H]1CC[C@H](O)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:4.7,10.10,wD:1.0,13.14,(11.71,-9.32,;12.03,-7.81,;13.5,-7.34,;13.82,-5.83,;12.67,-4.8,;11.21,-5.28,;10.89,-6.78,;12.99,-3.3,;14.46,-2.82,;11.85,-2.27,;12.17,-.76,;11.02,.27,;11.34,1.78,;12.81,2.25,;13.13,3.76,;13.95,1.22,;13.63,-.28,;10.38,-2.74,;9.91,-4.21,;8.37,-4.21,;7.89,-2.74,;9.14,-1.84,;9.14,-.3,;10.47,.47,;7.8,.47,;7.46,-5.45,;6.56,-6.7,;5.65,-7.94,;4.75,-9.19,;4.41,-7.04,;6.9,-8.85,)| Show InChI InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19- | PDB
UniProtKB/TrEMBL
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536235
(Lomibuvir | VX-222)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N([C@H]1CC[C@H](O)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:4.7,10.10,wD:1.0,13.14,(11.71,-9.32,;12.03,-7.81,;13.5,-7.34,;13.82,-5.83,;12.67,-4.8,;11.21,-5.28,;10.89,-6.78,;12.99,-3.3,;14.46,-2.82,;11.85,-2.27,;12.17,-.76,;11.02,.27,;11.34,1.78,;12.81,2.25,;13.13,3.76,;13.95,1.22,;13.63,-.28,;10.38,-2.74,;9.91,-4.21,;8.37,-4.21,;7.89,-2.74,;9.14,-1.84,;9.14,-.3,;10.47,.47,;7.8,.47,;7.46,-5.45,;6.56,-6.7,;5.65,-7.94,;4.75,-9.19,;4.41,-7.04,;6.9,-8.85,)| Show InChI InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HCV genotype 2a NS5A |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepacivirus C) | BDBM50536235
(Lomibuvir | VX-222)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N([C@H]1CC[C@H](O)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:4.7,10.10,wD:1.0,13.14,(11.71,-9.32,;12.03,-7.81,;13.5,-7.34,;13.82,-5.83,;12.67,-4.8,;11.21,-5.28,;10.89,-6.78,;12.99,-3.3,;14.46,-2.82,;11.85,-2.27,;12.17,-.76,;11.02,.27,;11.34,1.78,;12.81,2.25,;13.13,3.76,;13.95,1.22,;13.63,-.28,;10.38,-2.74,;9.91,-4.21,;8.37,-4.21,;7.89,-2.74,;9.14,-1.84,;9.14,-.3,;10.47,.47,;7.8,.47,;7.46,-5.45,;6.56,-6.7,;5.65,-7.94,;4.75,-9.19,;4.41,-7.04,;6.9,-8.85,)| Show InChI InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HCV genotype 1a NS5B M423T mutant |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536246
(CHEMBL4537175)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCCCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(16.32,-16.17,;15.46,-17.45,;16.14,-18.83,;15.28,-20.11,;13.74,-19.99,;13.06,-18.62,;13.93,-17.34,;12.89,-21.27,;13.57,-22.66,;11.35,-21.17,;10.67,-19.79,;9.13,-19.69,;8.28,-20.97,;8.45,-18.31,;9.31,-17.03,;8.63,-15.65,;7.1,-15.54,;6.24,-16.82,;6.91,-18.21,;10.49,-22.45,;8.96,-22.52,;8.53,-23.99,;9.81,-24.85,;11.03,-23.9,;12.35,-24.67,;12.35,-26.21,;13.69,-23.9,;7.09,-24.52,;5.63,-25.05,;4.19,-25.58,;3.01,-24.6,;3.92,-27.1,;2.53,-26.2,)| Show InChI InChI=1S/C26H36N2O4S/c1-18-8-10-19(11-9-18)24(30)28(17-22(29)27-14-6-5-7-15-27)21-16-20(12-13-26(2,3)4)33-23(21)25(31)32/h16,18-19H,5-11,14-15,17H2,1-4H3,(H,31,32)/t18-,19- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepacivirus C) | BDBM50536235
(Lomibuvir | VX-222)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N([C@H]1CC[C@H](O)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:4.7,10.10,wD:1.0,13.14,(11.71,-9.32,;12.03,-7.81,;13.5,-7.34,;13.82,-5.83,;12.67,-4.8,;11.21,-5.28,;10.89,-6.78,;12.99,-3.3,;14.46,-2.82,;11.85,-2.27,;12.17,-.76,;11.02,.27,;11.34,1.78,;12.81,2.25,;13.13,3.76,;13.95,1.22,;13.63,-.28,;10.38,-2.74,;9.91,-4.21,;8.37,-4.21,;7.89,-2.74,;9.14,-1.84,;9.14,-.3,;10.47,.47,;7.8,.47,;7.46,-5.45,;6.56,-6.7,;5.65,-7.94,;4.75,-9.19,;4.41,-7.04,;6.9,-8.85,)| Show InChI InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HCV genotype 1a NS5B M423V mutant |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536247
(CHEMBL4521916)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N([C@@H](CO)C(=O)N(C)C)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,10.11,(57.45,-1.11,;56.59,-2.39,;57.26,-3.78,;56.4,-5.05,;54.86,-4.94,;54.18,-3.57,;55.05,-2.29,;54.01,-6.22,;54.69,-7.6,;52.47,-6.12,;51.79,-4.73,;52.65,-3.45,;52.24,-1.94,;50.25,-4.63,;49.4,-5.91,;49.57,-3.25,;50.43,-1.97,;48.04,-3.15,;51.62,-7.4,;50.08,-7.46,;49.65,-8.94,;50.93,-9.8,;52.15,-8.85,;53.47,-9.61,;53.47,-11.15,;54.81,-8.84,;48.21,-9.47,;46.75,-10,;45.31,-10.53,;44.13,-9.54,;45.04,-12.04,;43.65,-11.14,)| Show InChI InChI=1S/C24H34N2O5S/c1-15-7-9-16(10-8-15)21(28)26(19(14-27)22(29)25(5)6)18-13-17(11-12-24(2,3)4)32-20(18)23(30)31/h13,15-16,19,27H,7-10,14H2,1-6H3,(H,30,31)/t15-,16-,19-/m0/s1 | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536242
(CHEMBL4579069)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N(C)C)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(58.95,-30.17,;58.09,-31.45,;58.76,-32.83,;57.9,-34.11,;56.36,-33.99,;55.68,-32.62,;56.55,-31.34,;55.51,-35.27,;56.19,-36.66,;53.97,-35.17,;53.29,-33.79,;51.75,-33.69,;50.9,-34.97,;51.07,-32.31,;51.93,-31.03,;49.54,-32.21,;53.12,-36.45,;51.58,-36.52,;51.16,-38,;52.43,-38.85,;53.65,-37.9,;54.97,-38.67,;54.97,-40.21,;56.31,-37.9,;49.71,-38.52,;48.26,-39.06,;46.81,-39.58,;45.63,-38.6,;46.54,-41.1,;45.15,-40.2,)| Show InChI InChI=1S/C23H32N2O4S/c1-15-7-9-16(10-8-15)21(27)25(14-19(26)24(5)6)18-13-17(11-12-23(2,3)4)30-20(18)22(28)29/h13,15-16H,7-10,14H2,1-6H3,(H,28,29)/t15-,16- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1a NS5A infected in human W11.8 cells assessed as reduction in viral RNA replication after 4 days by ELISA |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepacivirus C) | BDBM50536235
(Lomibuvir | VX-222)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N([C@H]1CC[C@H](O)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:4.7,10.10,wD:1.0,13.14,(11.71,-9.32,;12.03,-7.81,;13.5,-7.34,;13.82,-5.83,;12.67,-4.8,;11.21,-5.28,;10.89,-6.78,;12.99,-3.3,;14.46,-2.82,;11.85,-2.27,;12.17,-.76,;11.02,.27,;11.34,1.78,;12.81,2.25,;13.13,3.76,;13.95,1.22,;13.63,-.28,;10.38,-2.74,;9.91,-4.21,;8.37,-4.21,;7.89,-2.74,;9.14,-1.84,;9.14,-.3,;10.47,.47,;7.8,.47,;7.46,-5.45,;6.56,-6.7,;5.65,-7.94,;4.75,-9.19,;4.41,-7.04,;6.9,-8.85,)| Show InChI InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HCV genotype 1a NS5B M423I mutant |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536248
(CHEMBL4557273)Show SMILES CNC(=O)CN(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:11.11,wD:8.7,(66.26,-2.37,;67.79,-2.47,;68.48,-3.85,;67.62,-5.13,;70.01,-3.95,;70.69,-5.33,;72.23,-5.43,;72.91,-6.81,;73.09,-4.15,;74.63,-4.26,;75.48,-2.99,;74.81,-1.61,;75.67,-.33,;73.27,-1.5,;72.4,-2.78,;69.84,-6.61,;68.3,-6.67,;67.88,-8.15,;69.16,-9.01,;70.37,-8.06,;71.69,-8.83,;71.69,-10.37,;73.03,-8.06,;66.43,-8.68,;64.98,-9.21,;63.53,-9.74,;62.35,-8.75,;63.27,-11.26,;61.87,-10.35,)| Show InChI InChI=1S/C22H30N2O4S/c1-14-6-8-15(9-7-14)20(26)24(13-18(25)23-5)17-12-16(10-11-22(2,3)4)29-19(17)21(27)28/h12,14-15H,6-9,13H2,1-5H3,(H,23,25)(H,27,28)/t14-,15- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536238
(CHEMBL4513308)Show SMILES CC[C@H](N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C)C(=O)N(C)C |r,wU:9.9,wD:6.5,2.1,(31.21,-2.59,;31.89,-3.98,;31.04,-5.26,;31.72,-6.64,;33.26,-6.74,;33.94,-8.12,;34.11,-5.46,;35.65,-5.57,;36.51,-4.3,;35.83,-2.91,;36.69,-1.64,;34.29,-2.81,;33.43,-4.09,;30.86,-7.92,;29.33,-7.98,;28.9,-9.46,;30.18,-10.32,;31.39,-9.37,;32.72,-10.13,;32.72,-11.67,;34.05,-9.37,;27.46,-9.99,;26,-10.52,;24.56,-11.05,;23.38,-10.06,;24.29,-12.56,;22.9,-11.66,;29.5,-5.15,;28.65,-6.43,;28.82,-3.77,;29.68,-2.49,;27.28,-3.67,)| Show InChI InChI=1S/C25H36N2O4S/c1-8-19(23(29)26(6)7)27(22(28)17-11-9-16(2)10-12-17)20-15-18(13-14-25(3,4)5)32-21(20)24(30)31/h15-17,19H,8-12H2,1-7H3,(H,30,31)/t16-,17-,19-/m0/s1 | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1a NS5A infected in human W11.8 cells assessed as reduction in viral RNA replication after 4 days by ELISA |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepacivirus C) | BDBM50536234
(CHEMBL4580214)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.38,-2.29,;35.52,-3.57,;36.19,-4.95,;35.33,-6.22,;33.79,-6.11,;33.11,-4.74,;33.98,-3.46,;32.94,-7.39,;33.62,-8.77,;31.4,-7.29,;30.72,-5.91,;29.18,-5.81,;28.33,-7.09,;28.5,-4.43,;29.37,-3.14,;28.7,-1.78,;27.16,-1.67,;26.3,-2.94,;26.98,-4.33,;30.55,-8.57,;29.01,-8.63,;28.58,-10.11,;29.86,-10.97,;31.08,-10.02,;32.4,-10.79,;32.4,-12.33,;33.74,-10.02,;27.14,-10.64,;25.68,-11.17,;24.24,-11.7,;23.06,-10.71,;23.97,-13.22,;22.58,-12.31,)| Show InChI InChI=1S/C25H34N2O5S/c1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31/h15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31)/t17-,18- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HCV genotype 1a NS5B M423I mutant |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536234
(CHEMBL4580214)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCOCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.38,-2.29,;35.52,-3.57,;36.19,-4.95,;35.33,-6.22,;33.79,-6.11,;33.11,-4.74,;33.98,-3.46,;32.94,-7.39,;33.62,-8.77,;31.4,-7.29,;30.72,-5.91,;29.18,-5.81,;28.33,-7.09,;28.5,-4.43,;29.37,-3.14,;28.7,-1.78,;27.16,-1.67,;26.3,-2.94,;26.98,-4.33,;30.55,-8.57,;29.01,-8.63,;28.58,-10.11,;29.86,-10.97,;31.08,-10.02,;32.4,-10.79,;32.4,-12.33,;33.74,-10.02,;27.14,-10.64,;25.68,-11.17,;24.24,-11.7,;23.06,-10.71,;23.97,-13.22,;22.58,-12.31,)| Show InChI InChI=1S/C25H34N2O5S/c1-17-5-7-18(8-6-17)23(29)27(16-21(28)26-11-13-32-14-12-26)20-15-19(9-10-25(2,3)4)33-22(20)24(30)31/h15,17-18H,5-8,11-14,16H2,1-4H3,(H,30,31)/t17-,18- | PDB
UniProtKB/TrEMBL
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536249
(CHEMBL4550700)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCN(C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(58.24,-17.81,;57.38,-19.09,;58.05,-20.47,;57.19,-21.75,;55.65,-21.63,;54.97,-20.26,;55.84,-18.98,;54.8,-22.91,;55.48,-24.3,;53.26,-22.81,;52.58,-21.43,;51.04,-21.33,;50.19,-22.61,;50.36,-19.95,;51.23,-18.67,;50.55,-17.3,;49.02,-17.19,;48.34,-15.8,;48.16,-18.47,;48.83,-19.86,;52.41,-24.09,;50.87,-24.16,;50.45,-25.64,;51.72,-26.49,;52.94,-25.54,;54.26,-26.31,;54.26,-27.85,;55.6,-25.54,;49,-26.16,;47.55,-26.7,;46.1,-27.22,;44.92,-26.24,;45.84,-28.74,;44.44,-27.84,)| Show InChI InChI=1S/C26H37N3O4S/c1-18-6-8-19(9-7-18)24(31)29(17-22(30)28-14-12-27(5)13-15-28)21-16-20(10-11-26(2,3)4)34-23(21)25(32)33/h16,18-19H,6-9,12-15,17H2,1-5H3,(H,32,33)/t18-,19- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536250
(CHEMBL4588925)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CC(O)C1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(36.78,-15.22,;35.92,-16.5,;36.59,-17.89,;35.74,-19.16,;34.2,-19.05,;33.52,-17.68,;34.38,-16.4,;33.34,-20.33,;34.02,-21.71,;31.81,-20.22,;31.12,-18.84,;29.59,-18.74,;28.73,-20.02,;28.91,-17.36,;29.41,-15.91,;27.95,-15.41,;27.27,-14.03,;27.45,-16.87,;30.95,-21.51,;29.41,-21.57,;28.99,-23.05,;30.27,-23.9,;31.48,-22.96,;32.81,-23.72,;32.81,-25.26,;34.14,-22.95,;27.54,-23.58,;26.09,-24.11,;24.64,-24.64,;23.46,-23.65,;24.38,-26.15,;22.98,-25.25,)| Show InChI InChI=1S/C24H32N2O5S/c1-15-5-7-16(8-6-15)22(29)26(14-20(28)25-12-17(27)13-25)19-11-18(9-10-24(2,3)4)32-21(19)23(30)31/h11,15-17,27H,5-8,12-14H2,1-4H3,(H,30,31)/t15-,16- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536251
(CHEMBL4577336)Show SMILES CC(C)NC(=O)CN(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:13.13,wD:10.9,(66.8,-16.99,;67.66,-15.71,;66.98,-14.33,;69.19,-15.81,;69.88,-17.19,;69.02,-18.47,;71.41,-17.3,;72.09,-18.68,;73.63,-18.78,;74.31,-20.16,;74.49,-17.5,;76.03,-17.61,;76.88,-16.34,;76.21,-14.95,;77.07,-13.67,;74.67,-14.85,;73.8,-16.13,;71.24,-19.96,;69.7,-20.02,;69.28,-21.5,;70.56,-22.36,;71.77,-21.41,;73.09,-22.17,;73.09,-23.71,;74.43,-21.41,;67.83,-22.03,;66.38,-22.56,;64.93,-23.09,;63.75,-22.1,;64.67,-24.6,;63.27,-23.7,)| Show InChI InChI=1S/C24H34N2O4S/c1-15(2)25-20(27)14-26(22(28)17-9-7-16(3)8-10-17)19-13-18(11-12-24(4,5)6)31-21(19)23(29)30/h13,15-17H,7-10,14H2,1-6H3,(H,25,27)(H,29,30)/t16-,17- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536252
(CHEMBL4519311)Show SMILES CC(C)[C@H](N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C)C(=O)N(C)C |r,wU:10.10,wD:7.6,3.2,(30.54,-29.19,;31.12,-30.84,;32.53,-29.89,;30.33,-32.48,;31.01,-33.86,;32.55,-33.96,;33.23,-35.34,;33.4,-32.68,;34.94,-32.79,;35.8,-31.52,;35.12,-30.13,;35.98,-28.86,;33.59,-30.03,;32.72,-31.31,;30.15,-35.14,;28.62,-35.2,;28.19,-36.68,;29.47,-37.54,;30.69,-36.59,;32.01,-37.35,;32.01,-38.89,;33.35,-36.59,;26.75,-37.21,;25.29,-37.74,;23.85,-38.27,;22.67,-37.28,;23.58,-39.79,;22.19,-38.88,;28.79,-32.37,;27.94,-33.66,;28.11,-30.99,;28.5,-29.38,;26.58,-30.89,)| Show InChI InChI=1S/C26H38N2O4S/c1-16(2)21(24(30)27(7)8)28(23(29)18-11-9-17(3)10-12-18)20-15-19(13-14-26(4,5)6)33-22(20)25(31)32/h15-18,21H,9-12H2,1-8H3,(H,31,32)/t17-,18-,21-/m0/s1 | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536235
(Lomibuvir | VX-222)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N([C@H]1CC[C@H](O)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:4.7,10.10,wD:1.0,13.14,(11.71,-9.32,;12.03,-7.81,;13.5,-7.34,;13.82,-5.83,;12.67,-4.8,;11.21,-5.28,;10.89,-6.78,;12.99,-3.3,;14.46,-2.82,;11.85,-2.27,;12.17,-.76,;11.02,.27,;11.34,1.78,;12.81,2.25,;13.13,3.76,;13.95,1.22,;13.63,-.28,;10.38,-2.74,;9.91,-4.21,;8.37,-4.21,;7.89,-2.74,;9.14,-1.84,;9.14,-.3,;10.47,.47,;7.8,.47,;7.46,-5.45,;6.56,-6.7,;5.65,-7.94,;4.75,-9.19,;4.41,-7.04,;6.9,-8.85,)| Show InChI InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536243
(CHEMBL4556107)Show SMILES COC[C@H](N(C(=O)[C@H]1CC[C@H](C)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C)C(=O)N(C)C |r,wU:10.10,wD:7.6,3.2,(54.1,-14.67,;53.25,-15.95,;53.93,-17.33,;53.07,-18.61,;53.75,-19.99,;55.29,-20.09,;55.97,-21.47,;56.15,-18.81,;57.69,-18.92,;58.54,-17.65,;57.87,-16.27,;58.73,-14.99,;56.33,-16.16,;55.47,-17.44,;52.9,-21.27,;51.36,-21.33,;50.94,-22.81,;52.22,-23.67,;53.43,-22.72,;54.76,-23.49,;54.75,-25.03,;56.09,-22.72,;49.49,-23.34,;48.04,-23.87,;46.59,-24.4,;45.41,-23.41,;46.33,-25.92,;44.93,-25.01,;51.54,-18.51,;50.68,-19.79,;50.86,-17.13,;51.71,-15.85,;49.32,-17.03,)| Show InChI InChI=1S/C25H36N2O5S/c1-16-8-10-17(11-9-16)22(28)27(20(15-32-7)23(29)26(5)6)19-14-18(12-13-25(2,3)4)33-21(19)24(30)31/h14,16-17,20H,8-11,15H2,1-7H3,(H,30,31)/t16-,17-,20-/m0/s1 | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1a NS5A infected in human W11.8 cells assessed as reduction in viral RNA replication after 4 days by ELISA |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepacivirus C) | BDBM50536235
(Lomibuvir | VX-222)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N([C@H]1CC[C@H](O)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:4.7,10.10,wD:1.0,13.14,(11.71,-9.32,;12.03,-7.81,;13.5,-7.34,;13.82,-5.83,;12.67,-4.8,;11.21,-5.28,;10.89,-6.78,;12.99,-3.3,;14.46,-2.82,;11.85,-2.27,;12.17,-.76,;11.02,.27,;11.34,1.78,;12.81,2.25,;13.13,3.76,;13.95,1.22,;13.63,-.28,;10.38,-2.74,;9.91,-4.21,;8.37,-4.21,;7.89,-2.74,;9.14,-1.84,;9.14,-.3,;10.47,.47,;7.8,.47,;7.46,-5.45,;6.56,-6.7,;5.65,-7.94,;4.75,-9.19,;4.41,-7.04,;6.9,-8.85,)| Show InChI InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HCV genotype 1a NS5B L419I mutant |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536236
(CHEMBL4593452)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N1CCCC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(16.57,-2.52,;15.71,-3.8,;16.39,-5.18,;15.53,-6.46,;13.99,-6.34,;13.31,-4.97,;14.17,-3.69,;13.14,-7.62,;13.82,-9.01,;11.6,-7.52,;10.92,-6.14,;9.38,-6.04,;8.53,-7.32,;8.7,-4.66,;9.43,-3.3,;8.35,-2.19,;6.97,-2.88,;7.19,-4.4,;10.74,-8.8,;9.21,-8.87,;8.78,-10.35,;10.06,-11.2,;11.27,-10.25,;12.6,-11.02,;12.6,-12.56,;13.93,-10.25,;7.34,-10.87,;5.88,-11.41,;4.44,-11.93,;3.25,-10.95,;4.17,-13.45,;2.78,-12.55,)| Show InChI InChI=1S/C25H34N2O4S/c1-17-7-9-18(10-8-17)23(29)27(16-21(28)26-13-5-6-14-26)20-15-19(11-12-25(2,3)4)32-22(20)24(30)31/h15,17-18H,5-10,13-14,16H2,1-4H3,(H,30,31)/t17-,18- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1a NS5A infected in human W11.8 cells assessed as reduction in viral RNA replication after 4 days by ELISA |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
Nonstructural protein 5A
(Hepatitis C virus) | BDBM50536253
(CHEMBL4572483)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N(CC(=O)N(C)CCN(C)C)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:1.0,wD:4.7,(17.15,-31.25,;16.29,-32.53,;16.96,-33.92,;16.11,-35.19,;14.57,-35.08,;13.89,-33.71,;14.75,-32.43,;13.71,-36.36,;14.39,-37.74,;12.17,-36.25,;11.49,-34.87,;9.96,-34.77,;9.1,-36.05,;9.28,-33.39,;10.13,-32.11,;7.74,-33.29,;7.06,-31.91,;5.52,-31.81,;4.84,-30.43,;4.67,-33.09,;11.32,-37.54,;9.78,-37.6,;9.36,-39.08,;10.64,-39.93,;11.85,-38.99,;13.18,-39.75,;13.17,-41.29,;14.51,-38.98,;7.91,-39.61,;6.46,-40.14,;5.01,-40.67,;3.83,-39.68,;4.75,-42.18,;3.35,-41.28,)| Show InChI InChI=1S/C26H39N3O4S/c1-18-8-10-19(11-9-18)24(31)29(17-22(30)28(7)15-14-27(5)6)21-16-20(12-13-26(2,3)4)34-23(21)25(32)33/h16,18-19H,8-11,14-15,17H2,1-7H3,(H,32,33)/t18-,19- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Allosteric inhibition of HCV genotype 1b NS5A infected in human l389lucubi- neo/NS3-375.1-containing Huh7ET cells assessed as RNA replication/transla... |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
RNA-directed RNA polymerase
(Hepacivirus C) | BDBM50536235
(Lomibuvir | VX-222)Show SMILES C[C@H]1CC[C@@H](CC1)C(=O)N([C@H]1CC[C@H](O)CC1)c1cc(sc1C(O)=O)C#CC(C)(C)C |r,wU:4.7,10.10,wD:1.0,13.14,(11.71,-9.32,;12.03,-7.81,;13.5,-7.34,;13.82,-5.83,;12.67,-4.8,;11.21,-5.28,;10.89,-6.78,;12.99,-3.3,;14.46,-2.82,;11.85,-2.27,;12.17,-.76,;11.02,.27,;11.34,1.78,;12.81,2.25,;13.13,3.76,;13.95,1.22,;13.63,-.28,;10.38,-2.74,;9.91,-4.21,;8.37,-4.21,;7.89,-2.74,;9.14,-1.84,;9.14,-.3,;10.47,.47,;7.8,.47,;7.46,-5.45,;6.56,-6.7,;5.65,-7.94,;4.75,-9.19,;4.41,-7.04,;6.9,-8.85,)| Show InChI InChI=1S/C25H35NO4S/c1-16-5-7-17(8-6-16)23(28)26(18-9-11-19(27)12-10-18)21-15-20(13-14-25(2,3)4)31-22(21)24(29)30/h15-19,27H,5-12H2,1-4H3,(H,29,30)/t16-,17-,18-,19- | PDB
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Vertex Pharmaceuticals Inc
Curated by ChEMBL
| Assay Description
Inhibition of HCV genotype 1a NS5B L419M mutant |
J Med Chem 59: 6293-302 (2016)
Article DOI: 10.1021/acs.jmedchem.6b00541
BindingDB Entry DOI: 10.7270/Q23T9MQ3 |
More data for this
Ligand-Target Pair | |
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