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Compile Data Set for Download or QSAR

Found 80 hits with Last Name = 'schairer' and Initial = 'wc'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50215393
PNG
(141 W94 | 141W94 | AMPRENAVIR | Agenerase | Ampren...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
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<0.100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL




Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM9235
PNG
((2S)-N-(cyclopentylmethyl)-3-[(3S,5R)-3,5-dibenzyl...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C1=O)CC1CCCC1 |r|
Show InChI InChI=1S/C34H42N2O5S/c1-41-32-16-18-33(19-17-32)42(39,40)35(23-28-14-8-9-15-28)24-31(37)25-36-30(21-27-12-6-3-7-13-27)22-29(34(36)38)20-26-10-4-2-5-11-26/h2-7,10-13,16-19,28-31,37H,8-9,14-15,20-25H2,1H3/t29-,30-,31+/m0/s1
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0.5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was assayed for inhibition against HIV protease activity


Bioorg Med Chem Lett 8: 3637-42 (1999)


BindingDB Entry DOI: 10.7270/Q2GM86FH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM577
PNG
((3S)-oxolan-3-yl N-[(2S,3R)-4-[(4-aminobenzene)(2-...)
Show SMILES CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1)S(=O)(=O)c1ccc(N)cc1 |r|
Show InChI InChI=1S/C25H35N3O6S/c1-18(2)15-28(35(31,32)22-10-8-20(26)9-11-22)16-24(29)23(14-19-6-4-3-5-7-19)27-25(30)34-21-12-13-33-17-21/h3-11,18,21,23-24,29H,12-17,26H2,1-2H3,(H,27,30)/t21-,23-,24+/m0/s1
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0.600n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was assayed for inhibition against HIV protease activity


Bioorg Med Chem Lett 8: 3637-42 (1999)


BindingDB Entry DOI: 10.7270/Q2GM86FH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073365
PNG
((S)-2-(3-{(R)-3-[Cyclopentylmethyl-(4-methoxy-phen...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)OCc1ccccc1)CC1CCCC1
Show InChI InChI=1S/C37H49N3O7S/c1-28(2)35(36(42)47-27-31-16-8-5-9-17-31)38-37(43)39(23-22-29-12-6-4-7-13-29)25-32(41)26-40(24-30-14-10-11-15-30)48(44,45)34-20-18-33(46-3)19-21-34/h4-9,12-13,16-21,28,30,32,35,41H,10-11,14-15,22-27H2,1-3H3,(H,38,43)/t32-,35-/m0/s1
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7n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073368
PNG
(CHEMBL119490 | N-Cyclopentylmethyl-N-[(S)-3-((S)-3...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)CN(Cc2ccccc2)C1=O)CC1CCCC1
Show InChI InChI=1S/C33H41N3O5S/c1-41-31-16-18-32(19-17-31)42(39,40)35(22-28-14-8-9-15-28)24-30(37)25-36-29(20-26-10-4-2-5-11-26)23-34(33(36)38)21-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-30,37H,8-9,14-15,20-25H2,1H3/t29-,30+/m0/s1
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15n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was assayed for inhibition against HIV protease activity


Bioorg Med Chem Lett 8: 3637-42 (1999)


BindingDB Entry DOI: 10.7270/Q2GM86FH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073364
PNG
(CHEMBL122542 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OC1COCOC1)CC1CCCC1
Show InChI InChI=1S/C29H40N2O8S/c1-36-26-11-13-28(14-12-26)40(34,35)31(17-24-9-5-6-10-24)19-25(32)18-30(16-15-23-7-3-2-4-8-23)29(33)39-27-20-37-22-38-21-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-/m0/s1
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15n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073369
PNG
(CHEMBL433187 | N-[(S)-3-((S)-3-Benzyl-5-oxo-1,4-di...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)CNC2(CCCCC2)C1=O)CC1CCCC1
Show InChI InChI=1S/C32H45N3O5S/c1-40-29-14-16-30(17-15-29)41(38,39)34(22-26-12-6-7-13-26)23-28(36)24-35-27(20-25-10-4-2-5-11-25)21-33-32(31(35)37)18-8-3-9-19-32/h2,4-5,10-11,14-17,26-28,33,36H,3,6-9,12-13,18-24H2,1H3/t27-,28+/m0/s1
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17n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was assayed for inhibition against HIV protease activity


Bioorg Med Chem Lett 8: 3637-42 (1999)


BindingDB Entry DOI: 10.7270/Q2GM86FH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073353
PNG
(CHEMBL332611 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1cccnc1)CC1CCCC1
Show InChI InChI=1S/C31H39N3O6S/c1-39-29-13-15-30(16-14-29)41(37,38)34(21-26-10-5-6-11-26)23-28(35)22-33(19-17-25-8-3-2-4-9-25)31(36)40-24-27-12-7-18-32-20-27/h2-4,7-9,12-16,18,20,26,28,35H,5-6,10-11,17,19,21-24H2,1H3/t28-/m0/s1
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17n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was assayed for inhibition against HIV protease activity


Bioorg Med Chem Lett 8: 3637-42 (1999)


BindingDB Entry DOI: 10.7270/Q2GM86FH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073353
PNG
(CHEMBL332611 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1cccnc1)CC1CCCC1
Show InChI InChI=1S/C31H39N3O6S/c1-39-29-13-15-30(16-14-29)41(37,38)34(21-26-10-5-6-11-26)23-28(35)22-33(19-17-25-8-3-2-4-9-25)31(36)40-24-27-12-7-18-32-20-27/h2-4,7-9,12-16,18,20,26,28,35H,5-6,10-11,17,19,21-24H2,1H3/t28-/m0/s1
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17n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143464
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C45H56N8O10/c1-6-12-32(38(54)42(58)49-33(44(60)61)21-28-13-8-7-9-14-28)48-40(56)35-22-31(63-45(62)52-20-17-29-15-10-11-16-30(29)24-52)25-53(35)43(59)37(27(4)5)51-41(57)36(26(2)3)50-39(55)34-23-46-18-19-47-34/h7-11,13-16,18-19,23,26-27,31-33,35-37H,6,12,17,20-22,24-25H2,1-5H3,(H,48,56)(H,49,58)(H,50,55)(H,51,57)(H,60,61)/t31-,32+,33+,35+,36-,37-/m1/s1
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073346
PNG
(CHEMBL119998 | N-{(S)-3-[Cyclopentylmethyl-(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1ccccc1)CC1CCCC1
Show InChI InChI=1S/C32H40N2O5S/c1-39-30-16-18-31(19-17-30)40(37,38)34(23-28-14-8-9-15-28)25-29(35)24-33(21-20-26-10-4-2-5-11-26)32(36)22-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-29,35H,8-9,14-15,20-25H2,1H3/t29-/m0/s1
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073350
PNG
(CHEMBL121146 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1ccccc1)CC1CCCC1
Show InChI InChI=1S/C32H40N2O6S/c1-39-30-16-18-31(19-17-30)41(37,38)34(22-27-12-8-9-13-27)24-29(35)23-33(21-20-26-10-4-2-5-11-26)32(36)40-25-28-14-6-3-7-15-28/h2-7,10-11,14-19,27,29,35H,8-9,12-13,20-25H2,1H3/t29-/m0/s1
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073360
PNG
(CHEMBL333312 | N-[(S)-3-(3-Benzyl-1-phenethyl-urei...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)NCc1ccccc1)CC1CCCC1
Show InChI InChI=1S/C32H41N3O5S/c1-40-30-16-18-31(19-17-30)41(38,39)35(23-28-14-8-9-15-28)25-29(36)24-34(21-20-26-10-4-2-5-11-26)32(37)33-22-27-12-6-3-7-13-27/h2-7,10-13,16-19,28-29,36H,8-9,14-15,20-25H2,1H3,(H,33,37)/t29-/m0/s1
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22n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073356
PNG
(1N-[3-cyclopentylmethyl(4-methoxyphenyl)sulfonamid...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1ccncc1NS(N)(=O)=O)CC1CCCC1
Show InChI InChI=1S/C31H41N5O7S2/c1-43-28-11-13-29(14-12-28)44(39,40)36(21-25-9-5-6-10-25)23-27(37)22-35(18-16-24-7-3-2-4-8-24)31(38)19-26-15-17-33-20-30(26)34-45(32,41)42/h2-4,7-8,11-15,17,20,25,27,34,37H,5-6,9-10,16,18-19,21-23H2,1H3,(H2,32,41,42)/t27-/m0/s1
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27n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073359
PNG
(1N-[3-cyclopentylmethyl(4-methoxyphenyl)sulfonamid...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1cccc(NS(N)(=O)=O)c1)CC1CCCC1
Show InChI InChI=1S/C32H42N4O7S2/c1-43-30-14-16-31(17-15-30)44(39,40)36(22-26-10-5-6-11-26)24-29(37)23-35(19-18-25-8-3-2-4-9-25)32(38)21-27-12-7-13-28(20-27)34-45(33,41)42/h2-4,7-9,12-17,20,26,29,34,37H,5-6,10-11,18-19,21-24H2,1H3,(H2,33,41,42)/t29-/m0/s1
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29n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073347
PNG
(CHEMBL331105 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OC1CCS(=O)(=O)C1)CC1CCCC1
Show InChI InChI=1S/C29H40N2O8S2/c1-38-26-11-13-28(14-12-26)41(36,37)31(19-24-9-5-6-10-24)21-25(32)20-30(17-15-23-7-3-2-4-8-23)29(33)39-27-16-18-40(34,35)22-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-,27?/m0/s1
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38n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073340
PNG
(CHEMBL120843 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1cncs1)CC1CCCC1
Show InChI InChI=1S/C29H37N3O6S2/c1-37-26-11-13-28(14-12-26)40(35,36)32(18-24-9-5-6-10-24)20-25(33)19-31(16-15-23-7-3-2-4-8-23)29(34)38-21-27-17-30-22-39-27/h2-4,7-8,11-14,17,22,24-25,33H,5-6,9-10,15-16,18-21H2,1H3/t25-/m0/s1
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38n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073366
PNG
(CHEMBL122936 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)O[C@H]1CCOC1)CC1CCCC1
Show InChI InChI=1S/C29H40N2O7S/c1-36-26-11-13-28(14-12-26)39(34,35)31(19-24-9-5-6-10-24)21-25(32)20-30(17-15-23-7-3-2-4-8-23)29(33)38-27-16-18-37-22-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-,27-/m0/s1
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40n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073362
PNG
(CHEMBL264550 | N-Cyclopentylmethyl-N-{(S)-2-hydrox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CC1CCCC1
Show InChI InChI=1S/C34H43N3O6S/c1-43-29-15-17-30(18-16-29)44(41,42)37(22-26-11-5-6-12-26)24-28(38)23-36(20-19-25-9-3-2-4-10-25)34(40)35-33-31-14-8-7-13-27(31)21-32(33)39/h2-4,7-10,13-18,26,28,32-33,38-39H,5-6,11-12,19-24H2,1H3,(H,35,40)/t28-,32+,33-/m0/s1
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43n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity of the compound against HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073354
PNG
(CHEMBL331879 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)O[C@@H]1CO[C@H]2OCC[C@@H]12)CC1CCCC1
Show InChI InChI=1S/C31H42N2O8S/c1-38-26-11-13-27(14-12-26)42(36,37)33(19-24-9-5-6-10-24)21-25(34)20-32(17-15-23-7-3-2-4-8-23)31(35)41-29-22-40-30-28(29)16-18-39-30/h2-4,7-8,11-14,24-25,28-30,34H,5-6,9-10,15-22H2,1H3/t25-,28-,29+,30+/m0/s1
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50n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073357
PNG
(CHEMBL332564 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCC1COCO1)CC1CCCC1
Show InChI InChI=1S/C29H40N2O8S/c1-36-26-11-13-28(14-12-26)40(34,35)31(17-24-9-5-6-10-24)19-25(32)18-30(16-15-23-7-3-2-4-8-23)29(33)38-21-27-20-37-22-39-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-,27?/m0/s1
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65n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073363
PNG
(CHEMBL121254 | N-{(S)-3-[Cyclopentylmethyl-(4-meth...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1cccc(O)c1C)CC1CCCC1
Show InChI InChI=1S/C33H42N2O6S/c1-25-28(13-8-14-32(25)37)21-33(38)34(20-19-26-9-4-3-5-10-26)23-29(36)24-35(22-27-11-6-7-12-27)42(39,40)31-17-15-30(41-2)16-18-31/h3-5,8-10,13-18,27,29,36-37H,6-7,11-12,19-24H2,1-2H3/t29-/m0/s1
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66n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073341
PNG
(1N-[3-cyclopentylmethyl(4-methoxyphenyl)sulfonamid...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)CC1CCCC(C1)NS(N)(=O)=O)CC1CCCC1
Show InChI InChI=1S/C32H48N4O7S2/c1-43-30-14-16-31(17-15-30)44(39,40)36(22-26-10-5-6-11-26)24-29(37)23-35(19-18-25-8-3-2-4-9-25)32(38)21-27-12-7-13-28(20-27)34-45(33,41)42/h2-4,8-9,14-17,26-29,34,37H,5-7,10-13,18-24H2,1H3,(H2,33,41,42)/t27?,28?,29-/m0/s1
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76n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143458
PNG
((4S,5R)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C36H57N7O6/c1-7-11-25(29(44)34(48)39-23-14-15-23)40-33(47)28-24(21(2)3)16-19-43(28)35(49)30(36(4,5)6)42-32(46)27(22-12-9-8-10-13-22)41-31(45)26-20-37-17-18-38-26/h17-18,20-25,27-28,30-31,41,45H,7-16,19H2,1-6H3,(H,39,48)(H,40,47)(H,42,46)/t24-,25+,27-,28+,30+,31?/m1/s1
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90n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143459
PNG
((4S,5R)-3-Cyclohexyl-1-((R)-2-{2-cyclohexyl-2-[(hy...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C39H61N7O6/c1-5-12-28(32(47)37(51)42-26-17-18-26)43-36(50)31-27(24-13-8-6-9-14-24)19-22-46(31)38(52)33(39(2,3)4)45-35(49)30(25-15-10-7-11-16-25)44-34(48)29-23-40-20-21-41-29/h20-21,23-28,30-31,33-34,44,48H,5-19,22H2,1-4H3,(H,42,51)(H,43,50)(H,45,49)/t27-,28+,30-,31+,33+,34?/m1/s1
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100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143472
PNG
((4S,5R)-3-sec-Butyl-1-((R)-2-{2-cyclohexyl-2-[(hyd...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)CC)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C37H59N7O6/c1-7-12-26(30(45)35(49)40-24-15-16-24)41-34(48)29-25(22(3)8-2)17-20-44(29)36(50)31(37(4,5)6)43-33(47)28(23-13-10-9-11-14-23)42-32(46)27-21-38-18-19-39-27/h18-19,21-26,28-29,31-32,42,46H,7-17,20H2,1-6H3,(H,40,49)(H,41,48)(H,43,47)/t22?,25-,26+,28-,29+,31+,32?/m1/s1
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100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073348
PNG
(CHEMBL124161 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OC1CCSC1)CC1CCCC1
Show InChI InChI=1S/C29H40N2O6S2/c1-36-26-11-13-28(14-12-26)39(34,35)31(19-24-9-5-6-10-24)21-25(32)20-30(17-15-23-7-3-2-4-8-23)29(33)37-27-16-18-38-22-27/h2-4,7-8,11-14,24-25,27,32H,5-6,9-10,15-22H2,1H3/t25-,27?/m0/s1
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104n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135430
PNG
(CHEMBL434033 | Naphthalene-2-carboxylic acid (3R,5...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(O)=O)C(C)C)C(C)C)OC(=O)c1ccc2ccccc2c1)C=O
Show InChI InChI=1S/C36H48N4O9/c1-6-26(20-41)37-33(45)28-18-27(49-36(48)25-16-15-23-11-7-8-12-24(23)17-25)19-40(28)35(47)32(22(4)5)39-34(46)31(21(2)3)38-29(42)13-9-10-14-30(43)44/h7-8,11-12,15-17,20-22,26-28,31-32H,6,9-10,13-14,18-19H2,1-5H3,(H,37,45)(H,38,42)(H,39,46)(H,43,44)/t26-,27+,28-,31+,32-/m0/s1
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110n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143470
PNG
(2-((S)-3-{[(4S,5R)-3-sec-Butyl-1-((R)-3-methyl-2-{...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(C)CC)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C39H55N7O8/c1-8-13-27(33(47)37(51)43-28(39(53)54)20-25-14-11-10-12-15-25)42-36(50)32-26(24(7)9-2)16-19-46(32)38(52)31(23(5)6)45-35(49)30(22(3)4)44-34(48)29-21-40-17-18-41-29/h10-12,14-15,17-18,21-24,26-28,30-32H,8-9,13,16,19-20H2,1-7H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)(H,53,54)/t24?,26-,27+,28+,30-,31-,32+/m1/s1
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120n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073339
PNG
(CHEMBL331429 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OC(C)(C)C)CC1CCCC1
Show InChI InChI=1S/C29H42N2O6S/c1-29(2,3)37-28(33)30(19-18-23-10-6-5-7-11-23)21-25(32)22-31(20-24-12-8-9-13-24)38(34,35)27-16-14-26(36-4)15-17-27/h5-7,10-11,14-17,24-25,32H,8-9,12-13,18-22H2,1-4H3/t25-/m0/s1
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125n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143469
PNG
((4S,5S)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C35H55N7O6/c1-6-11-24(28(43)33(47)38-23-14-15-23)39-32(46)27-21(7-2)16-19-42(27)34(48)29(35(3,4)5)41-31(45)26(22-12-9-8-10-13-22)40-30(44)25-20-36-17-18-37-25/h17-18,20-24,26-27,29-30,40,44H,6-16,19H2,1-5H3,(H,38,47)(H,39,46)(H,41,45)/t21-,24-,26+,27-,29-,30?/m0/s1
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150n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073355
PNG
(CHEMBL123186 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Oc1ccccc1)CC1CCCC1
Show InChI InChI=1S/C31H38N2O6S/c1-38-28-16-18-30(19-17-28)40(36,37)33(22-26-12-8-9-13-26)24-27(34)23-32(21-20-25-10-4-2-5-11-25)31(35)39-29-14-6-3-7-15-29/h2-7,10-11,14-19,26-27,34H,8-9,12-13,20-24H2,1H3/t27-/m0/s1
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173n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143471
PNG
((4S,5S)-2-[1-((S)-(S)-1-Carboxy-2-phenyl-ethylamin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)OC)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C37H49N7O10/c1-7-11-24(30(45)34(49)41-25(36(51)52)18-22-12-9-8-10-13-22)40-33(48)29-23(37(53)54-6)14-17-44(29)35(50)28(21(4)5)43-32(47)27(20(2)3)42-31(46)26-19-38-15-16-39-26/h8-10,12-13,15-16,19-21,23-25,27-29H,7,11,14,17-18H2,1-6H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t23-,24-,25-,27+,28+,29-/m0/s1
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180n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073351
PNG
(CHEMBL333037 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OCc1ccncc1)CC1CCCC1
Show InChI InChI=1S/C31H39N3O6S/c1-39-29-11-13-30(14-12-29)41(37,38)34(21-26-9-5-6-10-26)23-28(35)22-33(20-17-25-7-3-2-4-8-25)31(36)40-24-27-15-18-32-19-16-27/h2-4,7-8,11-16,18-19,26,28,35H,5-6,9-10,17,20-24H2,1H3/t28-/m0/s1
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200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143473
PNG
(2-((S)-3-{[(4S,5S)-3-Allyl-1-((R)-3-methyl-2-{(R)-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CC=C)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C38H51N7O8/c1-7-12-25-16-19-45(37(51)30(23(5)6)44-34(48)29(22(3)4)43-33(47)28-21-39-17-18-40-28)31(25)35(49)41-26(13-8-2)32(46)36(50)42-27(38(52)53)20-24-14-10-9-11-15-24/h7,9-11,14-15,17-18,21-23,25-27,29-31H,1,8,12-13,16,19-20H2,2-6H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t25-,26-,27-,29+,30+,31-/m0/s1
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210n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143462
PNG
(2-((S)-3-{[(4S,5S)-3-Ethyl-1-((R)-3-methyl-2-{(R)-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C37H51N7O8/c1-7-12-25(31(45)35(49)41-26(37(51)52)19-23-13-10-9-11-14-23)40-34(48)30-24(8-2)15-18-44(30)36(50)29(22(5)6)43-33(47)28(21(3)4)42-32(46)27-20-38-16-17-39-27/h9-11,13-14,16-17,20-22,24-26,28-30H,7-8,12,15,18-19H2,1-6H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t24-,25-,26-,28+,29+,30-/m0/s1
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220n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073352
PNG
(1N-[3-cyclopentylmethyl(4-methoxyphenyl)sulfonamid...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1cncc(NS(N)(=O)=O)c1)CC1CCCC1
Show InChI InChI=1S/C31H41N5O7S2/c1-43-29-11-13-30(14-12-29)44(39,40)36(21-25-9-5-6-10-25)23-28(37)22-35(16-15-24-7-3-2-4-8-24)31(38)18-26-17-27(20-33-19-26)34-45(32,41)42/h2-4,7-8,11-14,17,19-20,25,28,34,37H,5-6,9-10,15-16,18,21-23H2,1H3,(H2,32,41,42)/t28-/m0/s1
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220n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143467
PNG
((4S,5R)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C1CCCC1)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C38H59N7O6/c1-5-11-27(31(46)36(50)41-25-16-17-25)42-35(49)30-26(23-12-9-10-13-23)18-21-45(30)37(51)32(38(2,3)4)44-34(48)29(24-14-7-6-8-15-24)43-33(47)28-22-39-19-20-40-28/h19-20,22-27,29-30,32-33,43,47H,5-18,21H2,1-4H3,(H,41,50)(H,42,49)(H,44,48)/t26-,27+,29-,30+,32+,33?/m1/s1
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250n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073338
PNG
(CHEMBL121023 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OC1CCCSC1)CC1CCCC1
Show InChI InChI=1S/C30H42N2O6S2/c1-37-27-13-15-29(16-14-27)40(35,36)32(20-25-10-5-6-11-25)22-26(33)21-31(18-17-24-8-3-2-4-9-24)30(34)38-28-12-7-19-39-23-28/h2-4,8-9,13-16,25-26,28,33H,5-7,10-12,17-23H2,1H3/t26-,28?/m0/s1
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300n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143466
PNG
((4S,5S)-3-Benzyl-1-((R)-2-{2-cyclohexyl-2-[(hydrox...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C40H57N7O6/c1-5-12-29(33(48)38(52)43-28-17-18-28)44-37(51)32-27(23-25-13-8-6-9-14-25)19-22-47(32)39(53)34(40(2,3)4)46-36(50)31(26-15-10-7-11-16-26)45-35(49)30-24-41-20-21-42-30/h6,8-9,13-14,20-21,24,26-29,31-32,34-35,45,49H,5,7,10-12,15-19,22-23H2,1-4H3,(H,43,52)(H,44,51)(H,46,50)/t27-,29+,31-,32+,34+,35?/m1/s1
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310n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143468
PNG
((4S,5R)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(CC)CC)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C38H61N7O6/c1-7-13-27(31(46)36(50)41-25-16-17-25)42-35(49)30-26(23(8-2)9-3)18-21-45(30)37(51)32(38(4,5)6)44-34(48)29(24-14-11-10-12-15-24)43-33(47)28-22-39-19-20-40-28/h19-20,22-27,29-30,32-33,43,47H,7-18,21H2,1-6H3,(H,41,50)(H,42,49)(H,44,48)/t26-,27+,29-,30+,32+,33?/m1/s1
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330n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135432
PNG
(CHEMBL340890 | Naphthalene-2-carboxylic acid (3R,5...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)c1ccc2ccccc2c1)C=O
Show InChI InChI=1S/C35H42N6O7/c1-6-25(19-42)38-32(44)28-16-26(48-35(47)24-12-11-22-9-7-8-10-23(22)15-24)18-41(28)34(46)30(21(4)5)40-33(45)29(20(2)3)39-31(43)27-17-36-13-14-37-27/h7-15,17,19-21,25-26,28-30H,6,16,18H2,1-5H3,(H,38,44)(H,39,43)(H,40,45)/t25-,26+,28-,29+,30+/m0/s1
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400n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143460
PNG
((2S,3R)-3-tert-Butyl-1-((R)-2-{(R)-2-cyclohexyl-2-...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C37H59N7O6/c1-8-12-25(29(45)34(49)40-23-15-16-23)41-33(48)28-24(36(2,3)4)17-20-44(28)35(50)30(37(5,6)7)43-32(47)27(22-13-10-9-11-14-22)42-31(46)26-21-38-18-19-39-26/h18-19,21-25,27-28,30-31,42,46H,8-17,20H2,1-7H3,(H,40,49)(H,41,48)(H,43,47)/t24-,25-,27+,28-,30-,31?/m0/s1
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460n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073358
PNG
(Benzyl-{(S)-3-[cyclopentylmethyl-(4-methoxy-benzen...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(Cc1ccccc1)C(=O)O[C@H]1CCOC1)CC1CCCC1
Show InChI InChI=1S/C28H38N2O7S/c1-35-25-11-13-27(14-12-25)38(33,34)30(18-23-9-5-6-10-23)20-24(31)19-29(17-22-7-3-2-4-8-22)28(32)37-26-15-16-36-21-26/h2-4,7-8,11-14,23-24,26,31H,5-6,9-10,15-21H2,1H3/t24-,26-/m0/s1
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600n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073361
PNG
(1N-[3-cyclopentylmethyl(4-methoxyphenyl)sulfonamid...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Cc1cccc(NS(N)(=O)=O)c1C)CC1CCCC1
Show InChI InChI=1S/C33H44N4O7S2/c1-25-28(13-8-14-32(25)35-46(34,42)43)21-33(39)36(20-19-26-9-4-3-5-10-26)23-29(38)24-37(22-27-11-6-7-12-27)45(40,41)31-17-15-30(44-2)16-18-31/h3-5,8-10,13-18,27,29,35,38H,6-7,11-12,19-24H2,1-2H3,(H2,34,42,43)/t29-/m0/s1
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680n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Binding affinity to HIV-1 protease was determined


Bioorg Med Chem Lett 8: 3631-6 (1999)


BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135442
PNG
((S)-4-Acetylamino-4-[(S)-1-((S)-1-{(S)-1-[(2S,4R)-...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(C)=O)C(C)C)C(C)C)OCc1ccccc1)C=O
Show InChI InChI=1S/C37H54N6O12/c1-7-24(18-44)39-35(52)28-15-25(55-19-23-11-9-8-10-12-23)17-43(28)37(54)32(21(4)5)42-36(53)31(20(2)3)41-34(51)27(16-30(48)49)40-33(50)26(38-22(6)45)13-14-29(46)47/h8-12,18,20-21,24-28,31-32H,7,13-17,19H2,1-6H3,(H,38,45)(H,39,52)(H,40,50)(H,41,51)(H,42,53)(H,46,47)(H,48,49)/t24-,25+,26-,27-,28-,31-,32-/m0/s1
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890n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135437
PNG
(3,4-Dihydro-2H-quinoline-1-carboxylic acid (3R,5S)...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCCc2ccccc12)C=O
Show InChI InChI=1S/C34H45N7O7/c1-6-23(19-42)37-31(44)27-16-24(48-34(47)40-15-9-11-22-10-7-8-12-26(22)40)18-41(27)33(46)29(21(4)5)39-32(45)28(20(2)3)38-30(43)25-17-35-13-14-36-25/h7-8,10,12-14,17,19-21,23-24,27-29H,6,9,11,15-16,18H2,1-5H3,(H,37,44)(H,38,43)(H,39,45)/t23-,24+,27-,28+,29+/m0/s1
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890n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141219
PNG
(CHEMBL407433 | Pyrazine-2-carboxylic acid [(R)-1-(...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OCc1ccccc1)C(=O)C(=O)N[C@@H](C)c1ccccc1
Show InChI InChI=1S/C40H51N7O7/c1-7-30(35(48)39(52)43-26(6)28-16-12-9-13-17-28)44-37(50)32-20-29(54-23-27-14-10-8-11-15-27)22-47(32)40(53)34(25(4)5)46-38(51)33(24(2)3)45-36(49)31-21-41-18-19-42-31/h8-19,21,24-26,29-30,32-34H,7,20,22-23H2,1-6H3,(H,43,52)(H,44,50)(H,45,49)(H,46,51)/t26-,29+,30-,32-,33+,34+/m0/s1
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920n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM13722
PNG
((2S)-3-[(3S)-3-benzyl-5-oxomorpholin-4-yl]-N-(cycl...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)COCC1=O)CC1CCCC1 |r|
Show InChI InChI=1S/C27H36N2O6S/c1-34-25-11-13-26(14-12-25)36(32,33)28(16-22-9-5-6-10-22)17-24(30)18-29-23(19-35-20-27(29)31)15-21-7-3-2-4-8-21/h2-4,7-8,11-14,22-24,30H,5-6,9-10,15-20H2,1H3/t23-,24+/m0/s1
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1.00E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Compound was assayed for inhibition against HIV protease activity


Bioorg Med Chem Lett 8: 3637-42 (1999)


BindingDB Entry DOI: 10.7270/Q2GM86FH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143465
PNG
(2-((S)-3-{[(4S,5S)-1-((R)-3-Methyl-2-{(R)-3-methyl...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CCC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C38H53N7O8/c1-7-12-25-16-19-45(37(51)30(23(5)6)44-34(48)29(22(3)4)43-33(47)28-21-39-17-18-40-28)31(25)35(49)41-26(13-8-2)32(46)36(50)42-27(38(52)53)20-24-14-10-9-11-15-24/h9-11,14-15,17-18,21-23,25-27,29-31H,7-8,12-13,16,19-20H2,1-6H3,(H,41,49)(H,42,50)(H,43,47)(H,44,48)(H,52,53)/t25-,26-,27-,29+,30+,31-/m0/s1
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PC cid
PC sid
UniChem
Article
PubMed
1.20E+3n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
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