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Compile Data Set for Download or QSAR

Found 330 hits with Last Name = 'pazhanisamy' and Initial = 's'   
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
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50378535
PNG
(CHEMBL1204012)
Show SMILES CCN(CC)C(=O)C1CCCN(C1)c1cc(ncn1)-c1c(N)nn2cccnc12
Show InChI InChI=1S/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25)
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7n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK2 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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)
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)
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
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50297454
PNG
(1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3...)
Show SMILES Fc1cc(CN2C(=O)C(N=O)c3c2cccc3CCc2ccccc2)c2OCOCc2c1
Show InChI InChI=1S/C25H21FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-8,11-12,23H,9-10,13-15H2
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30n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of p38alpha by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
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
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50099331
PNG
(4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidaz...)
Show SMILES Fc1ccc(cc1)-c1ncn(C2CCNCC2)c1-c1ccncc1
Show InChI InChI=1S/C19H19FN4/c20-16-3-1-14(2-4-16)18-19(15-5-9-21-10-6-15)24(13-23-18)17-7-11-22-12-8-17/h1-6,9-10,13,17,22H,7-8,11-12H2
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60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of p38alpha kinase


ACS Med Chem Lett 2: 758-763 (2011)


Article DOI: 10.1021/ml2001455
BindingDB Entry DOI: 10.7270/Q26D5V19
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
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
Mitogen-activated protein kinase 9


(Homo sapiens (Human))
BDBM50297455
PNG
(1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3...)
Show SMILES Cc1ccc2C(N=O)C(=O)N(Cc3cc(F)cc4COCOc34)c2c1
Show InChI InChI=1S/C18H15FN2O4/c1-10-2-3-14-15(4-10)21(18(22)16(14)20-23)7-11-5-13(19)6-12-8-24-9-25-17(11)12/h2-6,16H,7-9H2,1H3
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70n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK2


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
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
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50297455
PNG
(1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3...)
Show SMILES Cc1ccc2C(N=O)C(=O)N(Cc3cc(F)cc4COCOc34)c2c1
Show InChI InChI=1S/C18H15FN2O4/c1-10-2-3-14-15(4-10)21(18(22)16(14)20-23)7-11-5-13(19)6-12-8-24-9-25-17(11)12/h2-6,16H,7-9H2,1H3
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90n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50297456
PNG
(6-bromo-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)m...)
Show SMILES Fc1cc(CN2C(=O)C(N=O)c3ccc(Br)cc23)c2OCOCc2c1
Show InChI InChI=1S/C17H12BrFN2O4/c18-11-1-2-13-14(5-11)21(17(22)15(13)20-23)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,15H,6-8H2
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100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
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
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50297457
PNG
(1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3...)
Show SMILES Fc1cc(CN2C(=O)C(N=O)c3c2cccc3C=C)c2OCOCc2c1
Show InChI InChI=1S/C19H15FN2O4/c1-2-11-4-3-5-15-16(11)17(21-24)19(23)22(15)8-12-6-14(20)7-13-9-25-10-26-18(12)13/h2-7,17H,1,8-10H2
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140n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50297458
PNG
((Z)-methyl 1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-y...)
Show SMILES COC(=O)c1ccc2C(N=O)C(=O)N(Cc3cc(F)cc4COCOc34)c2c1
Show InChI InChI=1S/C19H15FN2O6/c1-26-19(24)10-2-3-14-15(6-10)22(18(23)16(14)21-25)7-11-4-13(20)5-12-8-27-9-28-17(11)12/h2-6,16H,7-9H2,1H3
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160n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase receptor FLT3


(Homo sapiens (Human))
BDBM50303076
PNG
((R)-3-(6-(1-(4-fluorophenyl)-2-methylpropylamino)p...)
Show SMILES CC(C)[C@@H](Nc1cc(ncn1)-c1c(N)nn2cccnc12)c1ccc(F)cc1 |r|
Show InChI InChI=1S/C20H20FN7/c1-12(2)18(13-4-6-14(21)7-5-13)26-16-10-15(24-11-25-16)17-19(22)27-28-9-3-8-23-20(17)28/h3-12,18H,1-2H3,(H2,22,27)(H,24,25,26)/t18-/m1/s1
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160n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of FLT3


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
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
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50297459
PNG
(4-bromo-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)m...)
Show SMILES Fc1cc(CN2C(=O)C(N=O)c3c2cccc3Br)c2OCOCc2c1
Show InChI InChI=1S/C17H12BrFN2O4/c18-12-2-1-3-13-14(12)15(20-23)17(22)21(13)6-9-4-11(19)5-10-7-24-8-25-16(9)10/h1-5,15H,6-8H2
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185n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50297460
PNG
(1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3...)
Show SMILES Fc1cc(CN2C(=O)C(N=O)c3ccc(cc23)-c2ccccc2)c2OCOCc2c1
Show InChI InChI=1S/C23H17FN2O4/c24-18-8-16(22-17(9-18)12-29-13-30-22)11-26-20-10-15(14-4-2-1-3-5-14)6-7-19(20)21(25-28)23(26)27/h1-10,21H,11-13H2
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200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
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
MAP kinase p38


(Homo sapiens (Human))
BDBM15244
PNG
(5-(2,6-dichlorophenyl)-2-(2,4-difluorophenyl)sulfa...)
Show SMILES Fc1ccc(Sc2ccc3c(-c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1 |(-1.69,6.87,;-1.69,5.33,;-.36,4.56,;-.36,3.02,;-1.69,2.25,;-1.69,.71,;-3.03,-.06,;-3.03,-1.6,;-4.36,-2.37,;-5.75,-1.54,;-7.08,-2.31,;-7.08,-3.85,;-5.75,-4.62,;-4.42,-3.85,;-5.75,-6.16,;-7.08,-6.93,;-8.42,-6.16,;-8.42,-4.62,;-9.75,-3.85,;-8.42,-1.54,;-9.75,-2.31,;-8.42,,;-7.08,.77,;-5.75,,;-4.36,.71,;-3.03,3.02,;-4.36,2.25,;-3.03,4.56,)|
Show InChI InChI=1S/C19H9Cl2F2N3OS/c20-11-2-1-3-12(21)17(11)18-14-5-7-16(25-26(14)9-24-19(18)27)28-15-6-4-10(22)8-13(15)23/h1-9H
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220n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of p38beta using KRELVEPLTPSGEAPNQALLR as substrate for 10 mins by lactate dehydrogenase-coupled spectrophotometric assay


ACS Med Chem Lett 2: 758-763 (2011)


Article DOI: 10.1021/ml2001455
BindingDB Entry DOI: 10.7270/Q26D5V19
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 14


(Homo sapiens (Human))
BDBM50297461
PNG
((3Z)-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-...)
Show SMILES Fc1cc(CN2C(=O)C(N=O)c3c2cccc3C=Cc2ccccc2)c2OCOCc2c1 |w:17.18|
Show InChI InChI=1S/C25H19FN2O4/c26-20-11-18(24-19(12-20)14-31-15-32-24)13-28-21-8-4-7-17(22(21)23(27-30)25(28)29)10-9-16-5-2-1-3-6-16/h1-12,23H,13-15H2
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230n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of p38alpha by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50297462
PNG
(1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3...)
Show SMILES COc1ccc2C(N=O)C(=O)N(Cc3cc(F)cc4COCOc34)c2c1
Show InChI InChI=1S/C18H15FN2O5/c1-24-13-2-3-14-15(6-13)21(18(22)16(14)20-23)7-10-4-12(19)5-11-8-25-9-26-17(10)11/h2-6,16H,7-9H2,1H3
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240n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
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
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50297463
PNG
(1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3...)
Show SMILES OC(=O)c1ccc2C(N=O)C(=O)N(Cc3cc(F)cc4COCOc34)c2c1
Show InChI InChI=1S/C18H13FN2O6/c19-12-3-10(16-11(4-12)7-26-8-27-16)6-21-14-5-9(18(23)24)1-2-13(14)15(20-25)17(21)22/h1-5,15H,6-8H2,(H,23,24)
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300n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50297464
PNG
(1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3...)
Show SMILES Fc1cc(CN2C(=O)C(N=O)c3ccc(cc23)C(F)(F)F)c2OCOCc2c1
Show InChI InChI=1S/C18H12F4N2O4/c19-12-3-9(16-10(4-12)7-27-8-28-16)6-24-14-5-11(18(20,21)22)1-2-13(14)15(23-26)17(24)25/h1-5,15H,6-8H2
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330n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50378535
PNG
(CHEMBL1204012)
Show SMILES CCN(CC)C(=O)C1CCCN(C1)c1cc(ncn1)-c1c(N)nn2cccnc12
Show InChI InChI=1S/C20H26N8O/c1-3-26(4-2)20(29)14-7-5-9-27(12-14)16-11-15(23-13-24-16)17-18(21)25-28-10-6-8-22-19(17)28/h6,8,10-11,13-14H,3-5,7,9,12H2,1-2H3,(H2,21,25)
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400n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JAK3 by radiometric assay


Bioorg Med Chem Lett 19: 6529-33 (2009)


Article DOI: 10.1016/j.bmcl.2009.10.053
BindingDB Entry DOI: 10.7270/Q2SJ1MKQ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50297465
PNG
(6-amino-1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)m...)
Show SMILES Nc1ccc2C(N=O)C(=O)N(Cc3cc(F)cc4COCOc34)c2c1
Show InChI InChI=1S/C17H14FN3O4/c18-11-3-9(16-10(4-11)7-24-8-25-16)6-21-14-5-12(19)1-2-13(14)15(20-23)17(21)22/h1-5,15H,6-8,19H2
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400n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50297466
PNG
((3E)-5-fluoro-1-[(6-fluoro-4H-1,3-benzodioxin-8-yl...)
Show SMILES Fc1ccc2N(Cc3cc(F)cc4COCOc34)C(=O)C(N=O)c2c1
Show InChI InChI=1S/C17H12F2N2O4/c18-11-1-2-14-13(5-11)15(20-23)17(22)21(14)6-9-3-12(19)4-10-7-24-8-25-16(9)10/h1-5,15H,6-8H2
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440n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
More data for this
Ligand-Target Pair
c-Jun N-terminal kinase, JNK


(Homo sapiens (Human))
BDBM50297455
PNG
(1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3...)
Show SMILES Cc1ccc2C(N=O)C(=O)N(Cc3cc(F)cc4COCOc34)c2c1
Show InChI InChI=1S/C18H15FN2O4/c1-10-2-3-14-15(4-10)21(18(22)16(14)20-23)7-11-5-13(19)6-12-8-24-9-25-17(11)12/h2-6,16H,7-9H2,1H3
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450n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK1


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50297467
PNG
(CHEMBL564616 | N-(1-((6-fluoro-4H-benzo[d][1,3]dio...)
Show SMILES CS(=O)(=O)Nc1ccc2C(N=O)C(=O)N(Cc3cc(F)cc4COCOc34)c2c1
Show InChI InChI=1S/C18H16FN3O6S/c1-29(25,26)21-13-2-3-14-15(6-13)22(18(23)16(14)20-24)7-10-4-12(19)5-11-8-27-9-28-17(10)11/h2-6,16,21H,7-9H2,1H3
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460n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
More data for this
Ligand-Target Pair
Mitogen-activated protein kinase 10


(Homo sapiens (Human))
BDBM50297468
PNG
(1-((6-fluoro-4H-benzo[d][1,3]dioxin-8-yl)methyl)-3...)
Show SMILES Fc1cc(CN2C(=O)C(N=O)c3ccccc23)c2OCOCc2c1
Show InChI InChI=1S/C17H13FN2O4/c18-12-5-10(16-11(6-12)8-23-9-24-16)7-20-14-4-2-1-3-13(14)15(19-22)17(20)21/h1-6,15H,7-9H2
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510n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc

Curated by ChEMBL


Assay Description
Inhibition of JNK3 by spectrophotometric coupled enzyme assay


Bioorg Med Chem Lett 19: 2891-5 (2009)


Article DOI: 10.1016/j.bmcl.2009.03.043
BindingDB Entry DOI: 10.7270/Q2F76CMZ
More data for this
Ligand-Target Pair
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