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Compile Data Set for Download or QSAR

Found 20 hits Enz. Inhib. hit(s) with Target = 'Granzyme B' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Granzyme B


(Homo sapiens)
BDBM50374384
PNG
(CHEMBL255387)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@@H](CC(O)=O)C(=O)c1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C33H36N6O8/c1-4-17(2)26(34-18(3)40)30(45)35-22-14-13-19-11-8-12-21-15-24(39(27(19)21)33(22)46)29(44)36-23(16-25(41)42)28(43)32-38-37-31(47-32)20-9-6-5-7-10-20/h5-12,17,22-24,26H,4,13-16H2,1-3H3,(H,34,40)(H,35,45)(H,36,44)(H,41,42)/t17-,22-,23-,24-,26-/m0/s1
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7n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of granzyme B


Citation and Details
More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116262
PNG
((2S,5S)-5-[(S)-2-(2-Benzo[b]thiophen-3-yl-acetylam...)
Show SMILES CC[C@H](C)[C@H](NC(=O)Cc1csc2ccccc12)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCc1cn[nH]c1
Show InChI InChI=1S/C33H36N6O4S/c1-3-19(2)29(38-28(40)14-23-18-44-27-10-5-4-9-24(23)27)32(42)37-25-12-11-21-7-6-8-22-13-26(39(30(21)22)33(25)43)31(41)34-15-20-16-35-36-17-20/h4-10,16-19,25-26,29H,3,11-15H2,1-2H3,(H,34,41)(H,35,36)(H,37,42)(H,38,40)/t19-,25-,26-,29-/m0/s1
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7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116264
PNG
((S)-3-({(S)-(S)-5-[(S)-2-((S)-Acetyl-methyl-amino)...)
Show SMILES CC[C@H](C)[C@H](N(C)C(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@@H](CC(O)=O)C(=O)c1nnc(o1)-c1ccccc1
Show InChI InChI=1S/C34H38N6O8/c1-5-18(2)27(39(4)19(3)41)31(46)35-23-15-14-20-12-9-13-22-16-25(40(28(20)22)34(23)47)30(45)36-24(17-26(42)43)29(44)33-38-37-32(48-33)21-10-7-6-8-11-21/h6-13,18,23-25,27H,5,14-17H2,1-4H3,(H,35,46)(H,36,45)(H,42,43)/t18-,23-,24-,25-,27-/m0/s1
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7n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116260
PNG
((R)-2-({(2S,5S)-5-[(S)-2-(Acetyl-methyl-amino)-3-(...)
Show SMILES CC[C@H](C)[C@H](N(C)C(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@H](C=O)C(O)=O
Show InChI InChI=1S/C25H32N4O7/c1-5-13(2)20(28(4)14(3)31)23(33)26-17-10-9-15-7-6-8-16-11-19(29(21(15)16)24(17)34)22(32)27-18(12-30)25(35)36/h6-8,12-13,17-20H,5,9-11H2,1-4H3,(H,26,33)(H,27,32)(H,35,36)/t13-,17-,18+,19-,20-/m0/s1
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8n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50374286
PNG
(CHEMBL428244)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C25H32N4O7/c1-4-13(2)21(26-14(3)31)24(35)28-18-9-8-15-6-5-7-16-10-19(29(22(15)16)25(18)36)23(34)27-17(12-30)11-20(32)33/h5-7,12-13,17-19,21H,4,8-11H2,1-3H3,(H,26,31)(H,27,34)(H,28,35)(H,32,33)/t13-,17-,18-,19-,21-/m0/s1
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8n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of granzyme B


Citation and Details
More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116255
PNG
((2S,5S)-5-((S)-3-(S)-Methyl-2-phenylacetylamino-pe...)
Show SMILES CC[C@H](C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCc1cn[nH]c1
Show InChI InChI=1S/C31H36N6O4/c1-3-19(2)27(36-26(38)14-20-8-5-4-6-9-20)30(40)35-24-13-12-22-10-7-11-23-15-25(37(28(22)23)31(24)41)29(39)32-16-21-17-33-34-18-21/h4-11,17-19,24-25,27H,3,12-16H2,1-2H3,(H,32,39)(H,33,34)(H,35,40)(H,36,38)/t19-,24-,25-,27-/m0/s1
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13n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116256
PNG
((S)-3-({1-[(S)-2-((3S,4S)-2-Acetylamino-3-methyl-p...)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N1[C@@H](Cc2ccccc12)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C23H30N4O7/c1-4-13(2)21(25-14(3)29)23(34)24-11-19(30)27-17-8-6-5-7-15(17)9-18(27)22(33)26-16(12-28)10-20(31)32/h5-8,12-13,16,18,21H,4,9-11H2,1-3H3,(H,24,34)(H,25,29)(H,26,33)(H,31,32)/t13-,16-,18-,21-/m0/s1
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13n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116267
PNG
((S)-3-({(S)-(S)-5-[(S)-2-((S)-Acetyl-methyl-amino)...)
Show SMILES CC[C@H](C)[C@H](N(C)C(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@@H](CC(O)=O)C(=O)C(=O)OC
Show InChI InChI=1S/C28H36N4O9/c1-6-14(2)22(31(4)15(3)33)26(38)29-18-11-10-16-8-7-9-17-12-20(32(23(16)17)27(18)39)25(37)30-19(13-21(34)35)24(36)28(40)41-5/h7-9,14,18-20,22H,6,10-13H2,1-5H3,(H,29,38)(H,30,37)(H,34,35)/t14-,18-,19-,20-,22-/m0/s1
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16n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116268
PNG
((2S,5S)-5-[(S)-2-(Acetyl-methyl-amino)-3-(S)-methy...)
Show SMILES CC[C@H](C)[C@H](N(C)C(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCc1cnn[nH]1
Show InChI InChI=1S/C25H33N7O4/c1-5-14(2)21(31(4)15(3)33)24(35)28-19-10-9-16-7-6-8-17-11-20(32(22(16)17)25(19)36)23(34)26-12-18-13-27-30-29-18/h6-8,13-14,19-21H,5,9-12H2,1-4H3,(H,26,34)(H,28,35)(H,27,29,30)/t14-,19-,20-,21-/m0/s1
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38n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116269
PNG
((2S,5S)-5-[(S)-2-(Acetyl-methyl-amino)-3-(S)-methy...)
Show SMILES CC[C@H](C)[C@H](N(C)C(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCc1nnn[nH]1
Show InChI InChI=1S/C24H32N8O4/c1-5-13(2)20(31(4)14(3)33)23(35)26-17-10-9-15-7-6-8-16-11-18(32(21(15)16)24(17)36)22(34)25-12-19-27-29-30-28-19/h6-8,13,17-18,20H,5,9-12H2,1-4H3,(H,25,34)(H,26,35)(H,27,28,29,30)/t13-,17-,18-,20-/m0/s1
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74n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116261
PNG
((2S,5S)-5-((R)-3-Methyl-2-pyridin-2-yl-butyrylamin...)
Show SMILES CC(C)[C@@H](C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCc1cnn[nH]1)c1ccccn1
Show InChI InChI=1S/C26H29N7O3/c1-15(2)22(19-8-3-4-11-27-19)25(35)30-20-10-9-16-6-5-7-17-12-21(33(23(16)17)26(20)36)24(34)28-13-18-14-29-32-31-18/h3-8,11,14-15,20-22H,9-10,12-13H2,1-2H3,(H,28,34)(H,30,35)(H,29,31,32)/t20-,21-,22+/m0/s1
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75n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116259
PNG
((S)-4-((3S,4S)-2-Acetylamino-3-methyl-pentanoylami...)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C22H34N4O9/c1-4-12(2)19(23-13(3)28)21(34)25-15(7-8-17(29)30)22(35)26-9-5-6-16(26)20(33)24-14(11-27)10-18(31)32/h11-12,14-16,19H,4-10H2,1-3H3,(H,23,28)(H,24,33)(H,25,34)(H,29,30)(H,31,32)/t12-,14-,15-,16-,19-/m0/s1
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80n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50374383
PNG
(CHEMBL436855)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@@H](CC(O)=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C32H35N5O7S/c1-4-16(2)26(33-17(3)38)30(43)34-21-13-12-18-8-7-9-19-14-23(37(27(18)19)32(21)44)29(42)35-22(15-25(39)40)28(41)31-36-20-10-5-6-11-24(20)45-31/h5-11,16,21-23,26H,4,12-15H2,1-3H3,(H,33,38)(H,34,43)(H,35,42)(H,39,40)/t16-,21-,22-,23-,26-/m0/s1
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85n/an/an/an/an/an/an/an/a



Johnson& Johnson Pharmaceutical Research& Development

Curated by ChEMBL


Assay Description
Inhibition of granzyme B


Citation and Details
More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116265
PNG
((S)-3-({(S)-(S)-5-[(S)-2-((S)-Acetyl-methyl-amino)...)
Show SMILES CC[C@H](C)[C@H](N(C)C(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@@H](CC(O)=O)C(=O)c1nc2ccccc2s1
Show InChI InChI=1S/C33H37N5O7S/c1-5-17(2)27(37(4)18(3)39)31(44)34-22-14-13-19-9-8-10-20-15-24(38(28(19)20)33(22)45)30(43)35-23(16-26(40)41)29(42)32-36-21-11-6-7-12-25(21)46-32/h6-12,17,22-24,27H,5,13-16H2,1-4H3,(H,34,44)(H,35,43)(H,40,41)/t17-,22-,23-,24-,27-/m0/s1
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85n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116263
PNG
((S)-3-{[(S)-(5S,7S)-6-((3S,4S)-2-Acetylamino-3-met...)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)N[C@H]1CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C21H32N4O7/c1-4-11(2)18(22-12(3)27)20(31)24-15-7-5-14-6-8-16(25(14)21(15)32)19(30)23-13(10-26)9-17(28)29/h10-11,13-16,18H,4-9H2,1-3H3,(H,22,27)(H,23,30)(H,24,31)(H,28,29)/t11-,13-,14-,15-,16-,18-/m0/s1
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122n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116258
PNG
((S)-3-{2-[3-((2S,3S)-2-Acetylamino-3-methyl-pentan...)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)Nc1cccn(CC(=O)N[C@@H](CC(O)=O)C=O)c1=O
Show InChI InChI=1S/C19H26N4O7/c1-4-11(2)17(20-12(3)25)18(29)22-14-6-5-7-23(19(14)30)9-15(26)21-13(10-24)8-16(27)28/h5-7,10-11,13,17H,4,8-9H2,1-3H3,(H,20,25)(H,21,26)(H,22,29)(H,27,28)/t11-,13-,17-/m0/s1
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133n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116257
PNG
(3-[((S)-{1-[(S)-2-((3S,4S)-2-Acetylamino-3-methyl-...)
Show SMILES CC[C@H](C)[C@H](NC(C)=O)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C=O
Show InChI InChI=1S/C19H30N4O7/c1-4-11(2)17(21-12(3)25)19(30)20-9-15(26)23-7-5-6-14(23)18(29)22-13(10-24)8-16(27)28/h10-11,13-14,17H,4-9H2,1-3H3,(H,20,30)(H,21,25)(H,22,29)(H,27,28)/t11-,13-,14-,17-/m0/s1
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270n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116270
PNG
((2S,5S)-5-[(S)-2-(Acetyl-methyl-amino)-3-(S)-methy...)
Show SMILES CC[C@H](C)[C@H](N(C)C(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCc1cc(=O)[nH]o1
Show InChI InChI=1S/C26H33N5O6/c1-5-14(2)22(30(4)15(3)32)25(35)28-19-10-9-16-7-6-8-17-11-20(31(23(16)17)26(19)36)24(34)27-13-18-12-21(33)29-37-18/h6-8,12,14,19-20,22H,5,9-11,13H2,1-4H3,(H,27,34)(H,28,35)(H,29,33)/t14-,19-,20-,22-/m0/s1
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360n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116254
PNG
(3-({(S)-(S)-5-[(S)-2-((S)-Acetyl-methyl-amino)-3-m...)
Show SMILES CC[C@H](C)[C@H](N(C)C(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)NCCC(O)=O
Show InChI InChI=1S/C25H34N4O6/c1-5-14(2)21(28(4)15(3)30)24(34)27-18-10-9-16-7-6-8-17-13-19(29(22(16)17)25(18)35)23(33)26-12-11-20(31)32/h6-8,14,18-19,21H,5,9-13H2,1-4H3,(H,26,33)(H,27,34)(H,31,32)/t14-,18-,19-,21-/m0/s1
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580n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair
Granzyme B


(Homo sapiens)
BDBM50116266
PNG
((S)-3-({(S)-(S)-5-[(S)-2-((S)-Acetyl-methyl-amino)...)
Show SMILES CC[C@H](C)[C@H](N(C)C(C)=O)C(=O)N[C@H]1CCc2cccc3C[C@H](N(c23)C1=O)C(=O)N[C@@H](CC(O)=O)C(=O)CSCc1ccc(F)cc1
Show InChI InChI=1S/C34H41FN4O7S/c1-5-19(2)30(38(4)20(3)40)33(45)36-25-14-11-22-7-6-8-23-15-27(39(31(22)23)34(25)46)32(44)37-26(16-29(42)43)28(41)18-47-17-21-9-12-24(35)13-10-21/h6-10,12-13,19,25-27,30H,5,11,14-18H2,1-4H3,(H,36,45)(H,37,44)(H,42,43)/t19-,25-,26-,27-,30-/m0/s1
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PubMed
2.30E+3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Inhibition against human granzyme B


Bioorg Med Chem Lett 12: 2197-200 (2002)

More data for this
Ligand-Target Pair