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Compile Data Set for Download or QSAR

Found 2531 hits with Last Name = 'salituro' and Initial = 'g'   
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
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM518
PNG
((3S,4aS,8aS)-N-tert-butyl-2-[(2R,3R)-2-hydroxy-3-[...)
Show SMILES Cc1c(O)cccc1C(=O)N[C@@H](CSc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
Show InChI InChI=1S/C32H45N3O4S/c1-21-25(15-10-16-28(21)36)30(38)33-26(20-40-24-13-6-5-7-14-24)29(37)19-35-18-23-12-9-8-11-22(23)17-27(35)31(39)34-32(2,3)4/h5-7,10,13-16,22-23,26-27,29,36-37H,8-9,11-12,17-20H2,1-4H3,(H,33,38)(H,34,39)/t22-,23+,26-,27-,29+/m0/s1
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0.0100 -62.8n/an/an/an/an/a6.425



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 10: 1159-62 (2000)


Article DOI: 10.1016/s0960-894x(00)00163-3
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM520
PNG
(1,3-thiazol-5-ylmethyl N-[(2S,3S,5S)-3-hydroxy-5-[...)
Show SMILES CC(C)[C@H](NC(=O)N(C)Cc1csc(n1)C(C)C)C(=O)N[C@H](C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1cncs1)Cc1ccccc1
Show InChI InChI=1S/C37H48N6O5S2/c1-24(2)33(42-36(46)43(5)20-29-22-49-35(40-29)25(3)4)34(45)39-28(16-26-12-8-6-9-13-26)18-32(44)31(17-27-14-10-7-11-15-27)41-37(47)48-21-30-19-38-23-50-30/h6-15,19,22-25,28,31-33,44H,16-18,20-21H2,1-5H3,(H,39,45)(H,41,47)(H,42,46)/t28-,31-,32-,33-/m0/s1
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0.0200 -61.1n/an/an/an/an/a6.425



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 10: 1159-62 (2000)


Article DOI: 10.1016/s0960-894x(00)00163-3
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-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
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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0.0400 -59.3n/an/an/an/an/a6.425



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 10: 1159-62 (2000)


Article DOI: 10.1016/s0960-894x(00)00163-3
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM519
PNG
((2S)-N-[(2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarba...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
Show InChI InChI=1S/C38H50N6O5/c1-38(2,3)43-37(49)32-20-26-14-7-8-15-27(26)22-44(32)23-33(45)30(19-24-11-5-4-6-12-24)41-36(48)31(21-34(39)46)42-35(47)29-18-17-25-13-9-10-16-28(25)40-29/h4-6,9-13,16-18,26-27,30-33,45H,7-8,14-15,19-23H2,1-3H3,(H2,39,46)(H,41,48)(H,42,47)(H,43,49)/t26-,27+,30-,31-,32-,33+/m0/s1
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0.0400 -59.3n/an/an/an/an/a6.425



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 10: 1159-62 (2000)


Article DOI: 10.1016/s0960-894x(00)00163-3
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9183
PNG
((2R,4S)-2-benzyl-5-[(3S,5R)-3,5-dibenzyl-2-oxopyrr...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccccc2)C[C@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C39H42N2O4/c42-34(26-41-33(22-29-16-8-3-9-17-29)23-32(39(41)45)21-28-14-6-2-7-15-28)24-31(20-27-12-4-1-5-13-27)38(44)40-37-35-19-11-10-18-30(35)25-36(37)43/h1-19,31-34,36-37,42-43H,20-26H2,(H,40,44)/t31-,32+,33+,34+,36-,37+/m1/s1
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0.0500 -58.8n/an/an/an/an/a6.425



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 10: 1159-62 (2000)


Article DOI: 10.1016/s0960-894x(00)00163-3
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM517
PNG
((2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-4-{[(1S,2R)-2-h...)
Show SMILES CC(C)(C)NC(=O)[C@@H]1CN(Cc2cccnc2)CCN1C[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12
Show InChI InChI=1S/C36H47N5O4/c1-36(2,3)39-35(45)31-24-40(22-26-12-9-15-37-21-26)16-17-41(31)23-29(42)19-28(18-25-10-5-4-6-11-25)34(44)38-33-30-14-8-7-13-27(30)20-32(33)43/h4-15,21,28-29,31-33,42-43H,16-20,22-24H2,1-3H3,(H,38,44)(H,39,45)/t28-,29+,31+,32-,33+/m1/s1
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0.0700 -58.0n/an/an/an/an/a6.425



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 10: 1159-62 (2000)


Article DOI: 10.1016/s0960-894x(00)00163-3
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
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
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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<0.100n/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)


Article DOI: 10.1016/s0960-894x(98)00669-6
BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9225
PNG
((2R,4S)-2-benzyl-5-[(3R,5R)-3,5-dibenzyl-2-oxopyrr...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccccc2)C[C@@H](Cc2ccccc2)C1=O
Show InChI InChI=1S/C39H42N2O4/c42-34(26-41-33(22-29-16-8-3-9-17-29)23-32(39(41)45)21-28-14-6-2-7-15-28)24-31(20-27-12-4-1-5-13-27)38(44)40-37-35-19-11-10-18-30(35)25-36(37)43/h1-19,31-34,36-37,42-43H,20-26H2,(H,40,44)/t31-,32-,33+,34+,36-,37+/m1/s1
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>0.5>-53.1n/an/an/an/an/a6.425



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 10: 1159-62 (2000)


Article DOI: 10.1016/s0960-894x(00)00163-3
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
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
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)


Article DOI: 10.1016/s0960-894x(98)00670-2
BindingDB Entry DOI: 10.7270/Q2GM86FH
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50305149
PNG
(2-fluoro-4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}...)
Show SMILES Oc1ccc(cc1F)C1Nc2ccccc2-c2ccnc3[nH]cc1c23
Show InChI InChI=1S/C20H14FN3O/c21-15-9-11(5-6-17(15)25)19-14-10-23-20-18(14)13(7-8-22-20)12-3-1-2-4-16(12)24-19/h1-10,19,24-25H,(H,22,23)
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0.5n/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 20: 153-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ
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
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)


Article DOI: 10.1016/s0960-894x(98)00670-2
BindingDB Entry DOI: 10.7270/Q2GM86FH
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50305150
PNG
(3-fluoro-4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}...)
Show SMILES Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(F)c1
Show InChI InChI=1S/C20H14FN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,19,24-25H,(H,22,23)
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0.600n/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 20: 153-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50305157
PNG
(3-chloro-4-{8,12,14,16-tetraazatetracyclo[8.6.1.0^...)
Show SMILES Oc1ccc(c(Cl)c1)-c1nc2ccccc2c2ncnc3[nH]cc1c23
Show InChI InChI=1S/C19H11ClN4O/c20-14-7-10(25)5-6-11(14)17-13-8-21-19-16(13)18(22-9-23-19)12-3-1-2-4-15(12)24-17/h1-9,25H,(H,21,22,23)
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0.800n/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 20: 153-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ
More data for this
Ligand-Target Pair
Dipeptidyl peptidase 4


(Homo sapiens (Human))
BDBM50003020
PNG
(MK-3102 | OMARIGLIPTIN | US10155775, Omarigliptin)
Show SMILES CS(=O)(=O)n1cc2CN(Cc2n1)[C@H]1CO[C@@H]([C@@H](N)C1)c1cc(F)ccc1F
Show InChI InChI=1S/C17H20F2N4O3S/c1-27(24,25)23-7-10-6-22(8-16(10)21-23)12-5-15(20)17(26-9-12)13-4-11(18)2-3-14(13)19/h2-4,7,12,15,17H,5-6,8-9,20H2,1H3/t12-,15+,17-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



Merck & Co., Inc.

Curated by ChEMBL


Assay Description
Competitive reversible inhibition of DPP4 (unknown origin)


J Med Chem 57: 3205-12 (2014)


Article DOI: 10.1021/jm401992e
BindingDB Entry DOI: 10.7270/Q2WD423H
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9229
PNG
((2R,4S)-2-benzyl-5-[(3S)-3,5-dibenzyl-1,1-dioxo-1,...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccccc2)CN(Cc2ccccc2)S1(=O)=O
Show InChI InChI=1S/C37H41N3O5S/c41-33(22-31(20-27-12-4-1-5-13-27)37(43)38-36-34-19-11-10-18-30(34)23-35(36)42)26-40-32(21-28-14-6-2-7-15-28)25-39(46(40,44)45)24-29-16-8-3-9-17-29/h1-19,31-33,35-36,41-42H,20-26H2,(H,38,43)/t31-,32+,33+,35-,36+/m1/s1
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0.800 -51.9n/an/an/an/an/a6.425



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 10: 1159-62 (2000)


Article DOI: 10.1016/s0960-894x(00)00163-3
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50305155
PNG
(3-fluoro-4-{8,12,14,16-tetraazatetracyclo[8.6.1.0^...)
Show SMILES Oc1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)c(F)c1
Show InChI InChI=1S/C19H13FN4O/c20-14-7-10(25)5-6-11(14)17-13-8-21-19-16(13)18(22-9-23-19)12-3-1-2-4-15(12)24-17/h1-9,17,24-25H,(H,21,22,23)
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1n/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 20: 153-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50300196
PNG
(10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6....)
Show SMILES Oc1ccc(cc1)C1c2c[nH]c3nccc(-c4ccccc4NC1=O)c23
Show InChI InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)
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1n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK2


J Med Chem 52: 7938-41 (2009)

Checked by Author
Article DOI: 10.1021/jm901383u
BindingDB Entry DOI: 10.7270/Q2GF0TK0
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50305156
PNG
(2-fluoro-4-{8,12,14,16-tetraazatetracyclo[8.6.1.0^...)
Show SMILES Oc1ccc(cc1F)C1Nc2ccccc2-c2ncnc3[nH]cc1c23
Show InChI InChI=1S/C19H13FN4O/c20-13-7-10(5-6-15(13)25)17-12-8-21-19-16(12)18(22-9-23-19)11-3-1-2-4-14(11)24-17/h1-9,17,24-25H,(H,21,22,23)
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1n/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 20: 153-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50027905
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES COC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C28H52N4O7/c1-15(2)11-20(30-27(37)25(18(7)8)32-23(34)13-17(5)6)22(33)14-24(35)29-19(9)26(36)31-21(12-16(3)4)28(38)39-10/h15-22,25,33H,11-14H2,1-10H3,(H,29,35)(H,30,37)(H,31,36)(H,32,34)
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1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time dependent inhibition constant against porcine pepsin


J Med Chem 26: 904-10 (1983)


Article DOI: 10.1021/jm00360a022
BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
HIV-1 Protease


(Human immunodeficiency virus type 1)
BDBM9230
PNG
((2R,4S)-2-benzyl-5-[(5S)-3,5-dibenzyl-2-oxoimidazo...)
Show SMILES O[C@@H](C[C@@H](Cc1ccccc1)C(=O)N[C@@H]1[C@H](O)Cc2ccccc12)CN1[C@@H](Cc2ccccc2)CN(Cc2ccccc2)C1=O
Show InChI InChI=1S/C38H41N3O4/c42-33(26-41-32(21-28-14-6-2-7-15-28)25-40(38(41)45)24-29-16-8-3-9-17-29)22-31(20-27-12-4-1-5-13-27)37(44)39-36-34-19-11-10-18-30(34)23-35(36)43/h1-19,31-33,35-36,42-43H,20-26H2,(H,39,44)/t31-,32+,33+,35-,36+/m1/s1
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1.20 -50.9n/an/an/an/an/a6.425



GlaxoSmithKline



Assay Description
The Ki values were determined using fluorogenic substrate, 2-(aminobenzoyl)-Thr-Ile-Nle-Phe(p-NO2)-Gln-ArgNH2. A standard curve relating changes in f...


Bioorg Med Chem Lett 10: 1159-62 (2000)


Article DOI: 10.1016/s0960-894x(00)00163-3
BindingDB Entry DOI: 10.7270/Q2X63K5G
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50027909
PNG
(2-(2-{3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-b...)
Show SMILES COC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C31H50N4O7/c1-18(2)14-23(33-30(40)28(20(5)6)35-26(37)15-19(3)4)25(36)17-27(38)32-21(7)29(39)34-24(31(41)42-8)16-22-12-10-9-11-13-22/h9-13,18-21,23-25,28,36H,14-17H2,1-8H3,(H,32,38)(H,33,40)(H,34,39)(H,35,37)
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1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time dependent inhibition constant against porcine pepsin


J Med Chem 26: 904-10 (1983)


Article DOI: 10.1021/jm00360a022
BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50305148
PNG
(4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}.0^{13,17...)
Show SMILES Oc1ccc(cc1)C1Nc2ccccc2-c2ccnc3[nH]cc1c23
Show InChI InChI=1S/C20H15N3O/c24-13-7-5-12(6-8-13)19-16-11-22-20-18(16)15(9-10-21-20)14-3-1-2-4-17(14)23-19/h1-11,19,23-24H,(H,21,22)
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1.60n/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 20: 153-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50305153
PNG
(2-bromo-4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}....)
Show SMILES Oc1ccc(cc1Br)C1Nc2ccccc2-c2ccnc3[nH]cc1c23
Show InChI InChI=1S/C20H14BrN3O/c21-15-9-11(5-6-17(15)25)19-14-10-23-20-18(14)13(7-8-22-20)12-3-1-2-4-16(12)24-19/h1-10,19,24-25H,(H,22,23)
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2n/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 20: 153-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50022293
PNG
(CHEMBL124266 | N-(2-Hydroxy-1-isobutyl-4-{1-[1-(3-...)
Show SMILES CC(C)CCNC(=O)C(C)NC(=O)C(C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C)Cc1ccccc1
Show InChI InChI=1S/C34H58N4O5/c1-21(2)15-16-35-32(41)25(9)36-33(42)27(19-26-13-11-10-12-14-26)20-29(39)28(17-22(3)4)37-34(43)31(24(7)8)38-30(40)18-23(5)6/h10-14,21-25,27-29,31,39H,15-20H2,1-9H3,(H,35,41)(H,36,42)(H,37,43)(H,38,40)/t25?,27?,28-,29-,31?/m0/s1
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2.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of porcine pepsin


J Med Chem 30: 374-83 (1987)


Article DOI: 10.1021/jm00385a020
BindingDB Entry DOI: 10.7270/Q2KP815G
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50022296
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)C(C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C26H50N4O5/c1-15(2)10-11-27-25(34)19(9)28-23(33)14-21(31)20(12-16(3)4)29-26(35)24(18(7)8)30-22(32)13-17(5)6/h15-21,24,31H,10-14H2,1-9H3,(H,27,34)(H,28,33)(H,29,35)(H,30,32)/t19?,20?,21-,24?/m0/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pepsin was determined


J Med Chem 30: 374-83 (1987)


Article DOI: 10.1021/jm00385a020
BindingDB Entry DOI: 10.7270/Q2KP815G
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50022302
PNG
(CHEMBL339356 | N-(2-Hydroxy-1-isobutyl-4-{1-[1-(3-...)
Show SMILES CC(C)CCNC(=O)C(C)NC(=O)C(C)C[C@H](O)[C@H](CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C28H54N4O5/c1-16(2)11-12-29-27(36)21(10)30-26(35)20(9)15-23(33)22(13-17(3)4)31-28(37)25(19(7)8)32-24(34)14-18(5)6/h16-23,25,33H,11-15H2,1-10H3,(H,29,36)(H,30,35)(H,31,37)(H,32,34)/t20?,21?,22-,23-,25?/m0/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of porcine pepsin


J Med Chem 30: 374-83 (1987)


Article DOI: 10.1021/jm00385a020
BindingDB Entry DOI: 10.7270/Q2KP815G
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50022305
PNG
(CHEMBL123739 | N-{2-Hydroxy-1-isobutyl-4-[1-(2-iso...)
Show SMILES CC(C)C[C@H](NC(=O)C(NC(=O)CC(C)C)C(C)C)[C@@H](O)CC(C)C(=O)NC(C)C(=O)NC(=O)C(C)C
Show InChI InChI=1S/C27H50N4O6/c1-14(2)11-20(29-27(37)23(16(5)6)30-22(33)12-15(3)4)21(32)13-18(9)25(35)28-19(10)26(36)31-24(34)17(7)8/h14-21,23,32H,11-13H2,1-10H3,(H,28,35)(H,29,37)(H,30,33)(H,31,34,36)/t18?,19?,20-,21-,23?/m0/s1
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of porcine pepsin


J Med Chem 30: 374-83 (1987)


Article DOI: 10.1021/jm00385a020
BindingDB Entry DOI: 10.7270/Q2KP815G
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50027914
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C26H50N4O5/c1-15(2)10-11-27-25(34)19(9)28-23(33)14-21(31)20(12-16(3)4)29-26(35)24(18(7)8)30-22(32)13-17(5)6/h15-21,24,31H,10-14H2,1-9H3,(H,27,34)(H,28,33)(H,29,35)(H,30,32)
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3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time dependent inhibition constant against porcine pepsin


J Med Chem 26: 904-10 (1983)


Article DOI: 10.1021/jm00360a022
BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50305154
PNG
((4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}.0^{13,1...)
Show SMILES OCc1ccc(cc1)C1Nc2ccccc2-c2ccnc3[nH]cc1c23
Show InChI InChI=1S/C21H17N3O/c25-12-13-5-7-14(8-6-13)20-17-11-23-21-19(17)16(9-10-22-21)15-3-1-2-4-18(15)24-20/h1-11,20,24-25H,12H2,(H,22,23)
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3n/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 20: 153-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50025509
PNG
(2-(3-Hydroxy-6-methyl-4-{3-methyl-2-[3-methyl-2-(3...)
Show SMILES COC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C27H50N4O7/c1-14(2)11-19(20(32)13-22(34)28-18(9)27(37)38-10)29-25(35)24(17(7)8)31-26(36)23(16(5)6)30-21(33)12-15(3)4/h14-20,23-24,32H,11-13H2,1-10H3,(H,28,34)(H,29,35)(H,30,33)(H,31,36)/t18?,19?,20-,23-,24?/m1/s1
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3.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time dependent inhibition constant against porcine pepsin


J Med Chem 26: 904-10 (1983)


Article DOI: 10.1021/jm00360a022
BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50305152
PNG
(3-chloro-4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}...)
Show SMILES Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(Cl)c1
Show InChI InChI=1S/C20H14ClN3O/c21-16-9-11(25)5-6-14(16)19-15-10-23-20-18(15)13(7-8-22-20)12-3-1-2-4-17(12)24-19/h1-10,19,24-25H,(H,22,23)
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4n/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 20: 153-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50275934
PNG
((2-(2-(3,5-dimethylphenylamino)pyrimidin-4-yl)thia...)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-c2ncc(CO)s2)c1
Show InChI InChI=1S/C16H16N4OS/c1-10-5-11(2)7-12(6-10)19-16-17-4-3-14(20-16)15-18-8-13(9-21)22-15/h3-8,21H,9H2,1-2H3,(H,17,19,20)
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4n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SYK (unknown origin)


Bioorg Med Chem Lett 18: 6231-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.106
BindingDB Entry DOI: 10.7270/Q25Q4VZT
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50027915
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)C(CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C29H56N4O5/c1-17(2)11-12-30-28(37)23(14-19(5)6)31-26(36)16-24(34)22(13-18(3)4)32-29(38)27(21(9)10)33-25(35)15-20(7)8/h17-24,27,34H,11-16H2,1-10H3,(H,30,37)(H,31,36)(H,32,38)(H,33,35)
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4.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time dependent inhibition constant against porcine pepsin


J Med Chem 26: 904-10 (1983)


Article DOI: 10.1021/jm00360a022
BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50300196
PNG
(10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6....)
Show SMILES Oc1ccc(cc1)C1c2c[nH]c3nccc(-c4ccccc4NC1=O)c23
Show InChI InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)
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5.5n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK3


J Med Chem 52: 7938-41 (2009)

Checked by Author
Article DOI: 10.1021/jm901383u
BindingDB Entry DOI: 10.7270/Q2GF0TK0
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK3


(Homo sapiens (Human))
BDBM50300196
PNG
(10-(4-hydroxyphenyl)-8,13,15-triazatetracyclo[9.6....)
Show SMILES Oc1ccc(cc1)C1c2c[nH]c3nccc(-c4ccccc4NC1=O)c23
Show InChI InChI=1S/C21H15N3O2/c25-13-7-5-12(6-8-13)18-16-11-23-20-19(16)15(9-10-22-20)14-3-1-2-4-17(14)24-21(18)26/h1-11,18,25H,(H,22,23)(H,24,26)
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6n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of recombinant JAK3


J Med Chem 52: 7938-41 (2009)

Checked by Author
Article DOI: 10.1021/jm901383u
BindingDB Entry DOI: 10.7270/Q2GF0TK0
More data for this
Ligand-Target Pair
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)


Article DOI: 10.1016/s0960-894x(98)00669-6
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)
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50276015
PNG
(CHEMBL509161 | N-(3,5-dimethylphenyl)-4-(thiazol-2...)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-c2nccs2)c1
Show InChI InChI=1S/C15H14N4S/c1-10-7-11(2)9-12(8-10)18-15-17-4-3-13(19-15)14-16-5-6-20-14/h3-9H,1-2H3,(H,17,18,19)
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8n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SYK (unknown origin)


Bioorg Med Chem Lett 18: 6231-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.106
BindingDB Entry DOI: 10.7270/Q25Q4VZT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50275935
PNG
((S)-2-(2-(3,5-dimethylphenylamino)pyrimidin-4-yl)-...)
Show SMILES C[C@@H](CO)NC(=O)c1sc(nc1C)-c1ccnc(Nc2cc(C)cc(C)c2)n1
Show InChI InChI=1S/C20H23N5O2S/c1-11-7-12(2)9-15(8-11)24-20-21-6-5-16(25-20)19-23-14(4)17(28-19)18(27)22-13(3)10-26/h5-9,13,26H,10H2,1-4H3,(H,22,27)(H,21,24,25)/t13-/m0/s1
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9n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SYK (unknown origin)


Bioorg Med Chem Lett 18: 6231-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.106
BindingDB Entry DOI: 10.7270/Q25Q4VZT
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Pepsin A


(Porcine)
BDBM50025517
PNG
(3-Hydroxy-6-methyl-4-{3-methyl-2-[3-methyl-2-(3-me...)
Show SMILES CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C25H47N3O6/c1-10-34-21(31)13-19(29)18(11-14(2)3)26-24(32)23(17(8)9)28-25(33)22(16(6)7)27-20(30)12-15(4)5/h14-19,22-23,29H,10-13H2,1-9H3,(H,26,32)(H,27,30)(H,28,33)/t18?,19-,22-,23?/m1/s1
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time independent inhibition constant against porcine pepsin


J Med Chem 26: 904-10 (1983)


Article DOI: 10.1021/jm00360a022
BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50027906
PNG
(3-Hydroxy-6-methyl-4-[4-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)CNC(=O)CC(C)C
Show InChI InChI=1S/C23H44N4O5/c1-14(2)8-9-24-23(32)17(7)26-21(30)12-19(28)18(10-15(3)4)27-22(31)13-25-20(29)11-16(5)6/h14-19,28H,8-13H2,1-7H3,(H,24,32)(H,25,29)(H,26,30)(H,27,31)
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time independent inhibition constant against porcine pepsin


J Med Chem 26: 904-10 (1983)


Article DOI: 10.1021/jm00360a022
BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50017789
PNG
((3S,4S)-3-Hydroxy-6-methyl-4-{3-methyl-2-[3-methyl...)
Show SMILES CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C25H47N3O6/c1-10-34-21(31)13-19(29)18(11-14(2)3)26-24(32)23(17(8)9)28-25(33)22(16(6)7)27-20(30)12-15(4)5/h14-19,22-23,29H,10-13H2,1-9H3,(H,26,32)(H,27,30)(H,28,33)/t18-,19-,22-,23-/m0/s1
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10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of porcine pepsin


J Med Chem 30: 286-95 (1987)


Article DOI: 10.1021/jm00385a010
BindingDB Entry DOI: 10.7270/Q2QF8RVZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50276065
PNG
((2-(2-(3,5-dimethylphenylamino)pyrimidin-4-yl)thia...)
Show SMILES Cc1cc(C)cc(Nc2nccc(n2)-c2nc(CO)cs2)c1
Show InChI InChI=1S/C16H16N4OS/c1-10-5-11(2)7-12(6-10)19-16-17-4-3-14(20-16)15-18-13(8-21)9-22-15/h3-7,9,21H,8H2,1-2H3,(H,17,19,20)
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10n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SYK (unknown origin)


Bioorg Med Chem Lett 18: 6231-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.106
BindingDB Entry DOI: 10.7270/Q25Q4VZT
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50275358
PNG
((2-(2-(3-methyl-5-(trifluoromethyl)phenylamino)pyr...)
Show SMILES Cc1cc(Nc2nccc(n2)-c2nc(CO)cs2)cc(c1)C(F)(F)F
Show InChI InChI=1S/C16H13F3N4OS/c1-9-4-10(16(17,18)19)6-11(5-9)22-15-20-3-2-13(23-15)14-21-12(7-24)8-25-14/h2-6,8,24H,7H2,1H3,(H,20,22,23)
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10n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SYK (unknown origin)


Bioorg Med Chem Lett 18: 6231-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.106
BindingDB Entry DOI: 10.7270/Q25Q4VZT
More data for this
Ligand-Target Pair
Rhizopuspepsin


(Rhizopus microsporus var. chinensis)
BDBM50022290
PNG
(2-(3-Hydroxy-6-methyl-4-{3-methyl-2-[3-methyl-2-(3...)
Show SMILES COC(=O)C(Cc1ccccc1)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C33H54N4O7/c1-19(2)15-24(26(38)18-28(40)34-25(33(43)44-9)17-23-13-11-10-12-14-23)35-31(41)30(22(7)8)37-32(42)29(21(5)6)36-27(39)16-20(3)4/h10-14,19-22,24-26,29-30,38H,15-18H2,1-9H3,(H,34,40)(H,35,41)(H,36,39)(H,37,42)/t24-,25?,26-,29-,30-/m0/s1
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11n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of R. chinensis pepsin


J Med Chem 30: 286-95 (1987)


Article DOI: 10.1021/jm00385a010
BindingDB Entry DOI: 10.7270/Q2QF8RVZ
More data for this
Ligand-Target Pair
Tyrosine-protein kinase JAK2


(Homo sapiens (Human))
BDBM50305151
PNG
((4-{8,12,14-triazatetracyclo[8.6.1.0^{2,7}.0^{13,1...)
Show SMILES OB(O)c1ccc(cc1)C1Nc2ccccc2-c2ccnc3[nH]cc1c23
Show InChI InChI=1S/C20H16BN3O2/c25-21(26)13-7-5-12(6-8-13)19-16-11-23-20-18(16)15(9-10-22-20)14-3-1-2-4-17(14)24-19/h1-11,19,24-26H,(H,22,23)
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13n/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 20: 153-6 (2010)


Article DOI: 10.1016/j.bmcl.2009.11.021
BindingDB Entry DOI: 10.7270/Q2PN95RQ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)
BDBM50027911
PNG
(3-Hydroxy-6-methyl-4-[4-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CC(C)C
Show InChI InChI=1S/C27H52N4O5/c1-16(2)10-11-28-26(35)20(9)29-25(34)15-23(32)21(12-17(3)4)31-27(36)22(13-18(5)6)30-24(33)14-19(7)8/h16-23,32H,10-15H2,1-9H3,(H,28,35)(H,29,34)(H,30,33)(H,31,36)
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13n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time independent inhibition constant against porcine pepsin


J Med Chem 26: 904-10 (1983)


Article DOI: 10.1021/jm00360a022
BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Tyrosine-protein kinase SYK


(Homo sapiens (Human))
BDBM50276018
PNG
(1-(3-(cyclopenta-1,3-dienyl)benzyl)-3,5-diethylben...)
Show SMILES COc1cc(Nc2nccc(n2)-c2nccs2)cc(OC)c1
Show InChI InChI=1S/C15H14N4O2S/c1-20-11-7-10(8-12(9-11)21-2)18-15-17-4-3-13(19-15)14-16-5-6-22-14/h3-9H,1-2H3,(H,17,18,19)
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14n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
Inhibition of SYK (unknown origin)


Bioorg Med Chem Lett 18: 6231-5 (2008)


Article DOI: 10.1016/j.bmcl.2008.09.106
BindingDB Entry DOI: 10.7270/Q25Q4VZT
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)


Article DOI: 10.1016/s0960-894x(98)00670-2
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)


Article DOI: 10.1016/s0960-894x(98)00669-6
BindingDB Entry DOI: 10.7270/Q2MC8Z5V
More data for this
Ligand-Target Pair
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