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Compile Data Set for Download or QSAR

Found 40 hits with Last Name = 'baker' and Initial = 'ct'   
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
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)
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)
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
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
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
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
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
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
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
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
PDB
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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
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
PDB
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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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073349
PNG
(CHEMBL121036 | {(S)-3-[Cyclopentylmethyl-(4-methox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)OC1CCCS(=O)(=O)C1)CC1CCCC1
Show InChI InChI=1S/C30H42N2O8S2/c1-39-27-13-15-29(16-14-27)42(37,38)32(20-25-10-5-6-11-25)22-26(33)21-31(18-17-24-8-3-2-4-9-24)30(34)40-28-12-7-19-41(35,36)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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1.40E+3n/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)
BDBM50073367
PNG
(CHEMBL420158 | N-[(S)-3-((S)-4-Benzyl-2-oxo-oxazol...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)COC1=O)CC1CCCC1
Show InChI InChI=1S/C26H34N2O6S/c1-33-24-11-13-25(14-12-24)35(31,32)27(16-21-9-5-6-10-21)17-23(29)18-28-22(19-34-26(28)30)15-20-7-3-2-4-8-20/h2-4,7-8,11-14,21-23,29H,5-6,9-10,15-19H2,1H3/t22-,23+/m0/s1
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1.50E+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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073337
PNG
(CHEMBL122564 | N-[(S)-3-(3-tert-Butyl-1-phenethyl-...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)NC(C)(C)C)CC1CCCC1
Show InChI InChI=1S/C29H43N3O5S/c1-29(2,3)30-28(34)31(19-18-23-10-6-5-7-11-23)21-25(33)22-32(20-24-12-8-9-13-24)38(35,36)27-16-14-26(37-4)15-17-27/h5-7,10-11,14-17,24-25,33H,8-9,12-13,18-22H2,1-4H3,(H,30,34)/t25-/m0/s1
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2.10E+3n/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)
BDBM50073370
PNG
(CHEMBL331441 | N-[(S)-3-((S)-2-Benzyl-6-oxo-pipera...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN1[C@@H](Cc2ccccc2)CNCC1=O)CC1CCCC1
Show InChI InChI=1S/C27H37N3O5S/c1-35-25-11-13-26(14-12-25)36(33,34)29(18-22-9-5-6-10-22)19-24(31)20-30-23(16-28-17-27(30)32)15-21-7-3-2-4-8-21/h2-4,7-8,11-14,22-24,28,31H,5-6,9-10,15-20H2,1H3/t23-,24+/m0/s1
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3.00E+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
Human immunodeficiency virus type 1 protease


(Human immunodeficiency virus type 1)
BDBM50073342
PNG
(CHEMBL121375 | N-Cyclopentylmethyl-N-[(S)-2-hydrox...)
Show SMILES CNC(=O)N(CCc1ccccc1)C[C@H](O)CN(CC1CCCC1)S(=O)(=O)c1ccc(OC)cc1
Show InChI InChI=1S/C26H37N3O5S/c1-27-26(31)28(17-16-21-8-4-3-5-9-21)19-23(30)20-29(18-22-10-6-7-11-22)35(32,33)25-14-12-24(34-2)13-15-25/h3-5,8-9,12-15,22-23,30H,6-7,10-11,16-20H2,1-2H3,(H,27,31)/t23-/m0/s1
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3.40E+3n/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)
BDBM50073344
PNG
(CHEMBL331655 | N-Cyclopentylmethyl-N-{(S)-2-hydrox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Nc1cccc(OC)c1)CC1CCCC1
Show InChI InChI=1S/C32H41N3O6S/c1-40-29-15-17-31(18-16-29)42(38,39)35(22-26-11-6-7-12-26)24-28(36)23-34(20-19-25-9-4-3-5-10-25)32(37)33-27-13-8-14-30(21-27)41-2/h3-5,8-10,13-18,21,26,28,36H,6-7,11-12,19-20,22-24H2,1-2H3,(H,33,37)/t28-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
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AffyNet 
CHEMBL
PC cid
PC sid
UniChem
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>1.00E+4n/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)
BDBM50073336
PNG
(CHEMBL121376 | N-Cyclopentylmethyl-N-[(S)-2-hydrox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)NC(C)C)CC1CCCC1
Show InChI InChI=1S/C28H41N3O5S/c1-22(2)29-28(33)30(18-17-23-9-5-4-6-10-23)20-25(32)21-31(19-24-11-7-8-12-24)37(34,35)27-15-13-26(36-3)14-16-27/h4-6,9-10,13-16,22,24-25,32H,7-8,11-12,17-21H2,1-3H3,(H,29,33)/t25-/m0/s1
PDB
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UniProtKB/TrEMBL

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DrugBank
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UniChem
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>1.00E+4n/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)
BDBM50073345
PNG
(CHEMBL332806 | N-Cyclopentylmethyl-N-[(S)-2-hydrox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)NC1CCc2ccccc12)CC1CCCC1
Show InChI InChI=1S/C34H43N3O5S/c1-42-30-16-18-31(19-17-30)43(40,41)37(23-27-11-5-6-12-27)25-29(38)24-36(22-21-26-9-3-2-4-10-26)34(39)35-33-20-15-28-13-7-8-14-32(28)33/h2-4,7-10,13-14,16-19,27,29,33,38H,5-6,11-12,15,20-25H2,1H3,(H,35,39)/t29-,33?/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

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DrugBank
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PC cid
PC sid
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>1.00E+4n/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)
BDBM50073343
PNG
(CHEMBL120052 | N-Cyclopentylmethyl-N-[(S)-2-hydrox...)
Show SMILES COc1ccc(cc1)S(=O)(=O)N(C[C@@H](O)CN(CCc1ccccc1)C(=O)Nc1ccccc1)CC1CCCC1
Show InChI InChI=1S/C31H39N3O5S/c1-39-29-16-18-30(19-17-29)40(37,38)34(22-26-12-8-9-13-26)24-28(35)23-33(21-20-25-10-4-2-5-11-25)31(36)32-27-14-6-3-7-15-27/h2-7,10-11,14-19,26,28,35H,8-9,12-13,20-24H2,1H3,(H,32,36)/t28-/m0/s1
PDB
MMDB

UniProtKB/TrEMBL

B.MOAD
DrugBank
GoogleScholar
AffyNet 
CHEMBL
PC cid
PC sid
UniChem
PubMed
>2.00E+4n/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