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Compile Data Set for Download or QSAR

Found 567 hits of ic50 data for polymerid = 1529   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Trypsin-1


(Homo sapiens (human))
BDBM50072292
PNG
((3S,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@@H]1Sc1ccccc1
Show InChI InChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12-/m0/s1
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n/an/a 0.0200n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 2955-60 (1999)

More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50072285
PNG
((3R,3aS,6aS)-3-Phenylsulfanyl-hexahydro-cyclopenta...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@H]1Sc1ccccc1
Show InChI InChI=1S/C13H14O2S/c14-13-12(10-7-4-8-11(10)15-13)16-9-5-2-1-3-6-9/h1-3,5-6,10-12H,4,7-8H2/t10-,11-,12+/m0/s1
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n/an/a 0.120n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 2955-60 (1999)

More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193290
PNG
(US9199927, 1)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CC(=O)N[C@@H](Cc2ccc(O)cc2)C(O)=O)c(Cl)c1
Show InChI InChI=1/C25H23ClN4O6/c26-20-13-19(36-24(35)15-3-6-17(7-4-15)29-25(27)28)10-5-16(20)12-22(32)30-21(23(33)34)11-14-1-8-18(31)9-2-14/h1-10,13,21,31H,11-12H2,(H,30,32)(H,33,34)(H4,27,28,29)/t21-/s2
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n/an/a 0.170n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193360
PNG
(US9199927, 71)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc2nc(ccc2c1)C(=O)N[C@H](Cc1ccc(OCC(O)=O)cc1)C(O)=O
Show InChI InChI=1/C29H25N5O8/c30-29(31)32-19-6-3-17(4-7-19)28(40)42-21-10-12-22-18(14-21)5-11-23(33-22)26(37)34-24(27(38)39)13-16-1-8-20(9-2-16)41-15-25(35)36/h1-12,14,24H,13,15H2,(H,34,37)(H,35,36)(H,38,39)(H4,30,31,32)/t24-/s2
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n/an/a 0.180n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193349
PNG
(US9199927, 108 | US9199927, 60)
Show SMILES CC(C(=O)N(CC(O)=O)Cc1cccc(c1)C(O)=O)c1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1Cl
Show InChI InChI=1/C27H25ClN4O7/c1-15(24(35)32(14-23(33)34)13-16-3-2-4-18(11-16)25(36)37)21-10-9-20(12-22(21)28)39-26(38)17-5-7-19(8-6-17)31-27(29)30/h2-12,15H,13-14H2,1H3,(H,33,34)(H,36,37)(H4,29,30,31)
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n/an/a 0.190n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193304
PNG
(US9199927, 15)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(O)=O)c(Cl)c1
Show InChI InChI=1/C25H22Cl2N4O5/c26-17-6-1-14(2-7-17)11-21(23(33)34)31-22(32)12-16-5-10-19(13-20(16)27)36-24(35)15-3-8-18(9-4-15)30-25(28)29/h1-10,13,21H,11-12H2,(H,31,32)(H,33,34)(H4,28,29,30)/t21-/s2
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n/an/a 0.200n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193349
PNG
(US9199927, 108 | US9199927, 60)
Show SMILES CC(C(=O)N(CC(O)=O)Cc1cccc(c1)C(O)=O)c1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1Cl
Show InChI InChI=1/C27H25ClN4O7/c1-15(24(35)32(14-23(33)34)13-16-3-2-4-18(11-16)25(36)37)21-10-9-20(12-22(21)28)39-26(38)17-5-7-19(8-6-17)31-27(29)30/h2-12,15H,13-14H2,1H3,(H,33,34)(H,36,37)(H4,29,30,31)
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n/an/a 0.210n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193369
PNG
(US9199927, 80)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc2nc(ccc2c1)C(=O)N(CC(O)=O)Cc1csc(c1)C(O)=O
Show InChI InChI=1S/C26H21N5O7S/c27-26(28)29-17-4-1-15(2-5-17)25(37)38-18-6-8-19-16(10-18)3-7-20(30-19)23(34)31(12-22(32)33)11-14-9-21(24(35)36)39-13-14/h1-10,13H,11-12H2,(H,32,33)(H,35,36)(H4,27,28,29)
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n/an/a 0.210n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193313
PNG
(US9199927, 24)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1cc(F)c(CC(=O)N[C@@H](Cc2ccccc2)C(O)=O)c(F)c1
Show InChI InChI=1/C25H22F2N4O5/c26-19-11-17(36-24(35)15-6-8-16(9-7-15)30-25(28)29)12-20(27)18(19)13-22(32)31-21(23(33)34)10-14-4-2-1-3-5-14/h1-9,11-12,21H,10,13H2,(H,31,32)(H,33,34)(H4,28,29,30)/t21-/s2
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n/an/a 0.210n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193414
PNG
(US9199927, 96)
Show SMILES CC(C)(Oc1ccc(C[C@H](NC(=O)CCc2ccc(OC(=O)c3ccc(NC(N)=N)cc3)cc2Cl)C(O)=O)cc1)C(O)=O
Show InChI InChI=1/C30H31ClN4O8/c1-30(2,28(40)41)43-21-11-3-17(4-12-21)15-24(26(37)38)35-25(36)14-8-18-7-13-22(16-23(18)31)42-27(39)19-5-9-20(10-6-19)34-29(32)33/h3-7,9-13,16,24H,8,14-15H2,1-2H3,(H,35,36)(H,37,38)(H,40,41)(H4,32,33,34)/t24-/s2
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n/an/a 0.220n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193303
PNG
(US9199927, 14)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CC(=O)N[C@@H](Cc2ccc(F)cc2)C(O)=O)c(Cl)c1
Show InChI InChI=1/C25H22ClFN4O5/c26-20-13-19(36-24(35)15-3-8-18(9-4-15)30-25(28)29)10-5-16(20)12-22(32)31-21(23(33)34)11-14-1-6-17(27)7-2-14/h1-10,13,21H,11-12H2,(H,31,32)(H,33,34)(H4,28,29,30)/t21-/s2
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n/an/a 0.230n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193305
PNG
(US9199927, 16)
Show SMILES COc1ccc(C[C@H](NC(=O)Cc2ccc(OC(=O)c3ccc(NC(N)=N)cc3)cc2Cl)C(O)=O)cc1
Show InChI InChI=1/C26H25ClN4O6/c1-36-19-9-2-15(3-10-19)12-22(24(33)34)31-23(32)13-17-6-11-20(14-21(17)27)37-25(35)16-4-7-18(8-5-16)30-26(28)29/h2-11,14,22H,12-13H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)/t22-/s2
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n/an/a 0.230n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193350
PNG
(US9199927, 61)
Show SMILES CN(C(=O)N(CC(O)=O)Cc1cccc(c1)C(O)=O)c1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1Cl
Show InChI InChI=1S/C26H24ClN5O7/c1-31(26(38)32(14-22(33)34)13-15-3-2-4-17(11-15)23(35)36)21-10-9-19(12-20(21)27)39-24(37)16-5-7-18(8-6-16)30-25(28)29/h2-12H,13-14H2,1H3,(H,33,34)(H,35,36)(H4,28,29,30)
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n/an/a 0.230n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193317
PNG
(US9199927, 28)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc2nc(ccc2c1)C(=O)NC(CC(O)=O)c1ccccc1
Show InChI InChI=1/C27H23N5O5/c28-27(29)30-19-9-6-17(7-10-19)26(36)37-20-11-13-21-18(14-20)8-12-22(31-21)25(35)32-23(15-24(33)34)16-4-2-1-3-5-16/h1-14,23H,15H2,(H,32,35)(H,33,34)(H4,28,29,30)
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n/an/a 0.240n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193395
PNG
(US9199927, 113)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc2nc(ccc2c1)C(=O)N(CC(O)=O)Cc1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C29H25N5O7/c30-29(31)32-21-8-5-19(6-9-21)28(40)41-22-10-12-23-20(14-22)7-11-24(33-23)27(39)34(16-26(37)38)15-18-3-1-17(2-4-18)13-25(35)36/h1-12,14H,13,15-16H2,(H,35,36)(H,37,38)(H4,30,31,32)
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n/an/a 0.240n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193316
PNG
(US9199927, 27)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1cc(Cl)c(CC(=O)N[C@@H](Cc2ccccc2)C(O)=O)c(Cl)c1
Show InChI InChI=1/C25H22Cl2N4O5/c26-19-11-17(36-24(35)15-6-8-16(9-7-15)30-25(28)29)12-20(27)18(19)13-22(32)31-21(23(33)34)10-14-4-2-1-3-5-14/h1-9,11-12,21H,10,13H2,(H,31,32)(H,33,34)(H4,28,29,30)/t21-/s2
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n/an/a 0.260n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193310
PNG
(US9199927, 21)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc2nc(ccc2c1)C(=O)NC(C(O)=O)c1ccccc1
Show InChI InChI=1/C26H21N5O5/c27-26(28)29-18-9-6-16(7-10-18)25(35)36-19-11-13-20-17(14-19)8-12-21(30-20)23(32)31-22(24(33)34)15-4-2-1-3-5-15/h1-14,22H,(H,31,32)(H,33,34)(H4,27,28,29)
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n/an/a 0.260n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193319
PNG
(US9199927, 30)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CC(=O)N[C@@H](Cc2cccc(F)c2)C(O)=O)c(Cl)c1
Show InChI InChI=1/C25H22ClFN4O5/c26-20-13-19(36-24(35)15-4-7-18(8-5-15)30-25(28)29)9-6-16(20)12-22(32)31-21(23(33)34)11-14-2-1-3-17(27)10-14/h1-10,13,21H,11-12H2,(H,31,32)(H,33,34)(H4,28,29,30)/t21-/s2
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n/an/a 0.260n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193348
PNG
(US9199927, 59)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc2nc(ccc2c1)C(=O)N(CC(O)=O)Cc1cccc(c1)C(O)=O
Show InChI InChI=1S/C28H23N5O7/c29-28(30)31-20-7-4-17(5-8-20)27(39)40-21-9-11-22-18(13-21)6-10-23(32-22)25(36)33(15-24(34)35)14-16-2-1-3-19(12-16)26(37)38/h1-13H,14-15H2,(H,34,35)(H,37,38)(H4,29,30,31)
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n/an/a 0.270n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193315
PNG
(US9199927, 26)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(O)=O)c(Cl)c1Cl
Show InChI InChI=1/C25H22Cl2N4O5/c26-21-16(13-20(32)31-18(23(33)34)12-14-4-2-1-3-5-14)8-11-19(22(21)27)36-24(35)15-6-9-17(10-7-15)30-25(28)29/h1-11,18H,12-13H2,(H,31,32)(H,33,34)(H4,28,29,30)/t18-/s2
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n/an/a 0.290n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193314
PNG
(US9199927, 25)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(O)=O)c(c1)C(F)(F)F
Show InChI InChI=1/C26H23F3N4O5/c27-26(28,29)20-14-19(38-24(37)16-6-9-18(10-7-16)32-25(30)31)11-8-17(20)13-22(34)33-21(23(35)36)12-15-4-2-1-3-5-15/h1-11,14,21H,12-13H2,(H,33,34)(H,35,36)(H4,30,31,32)/t21-/s2
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n/an/a 0.290n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193351
PNG
(US9199927, 62)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCC(=O)N(CC(O)=O)Cc2ccccc2)c(Cl)c1
Show InChI InChI=1S/C26H25ClN4O5/c27-22-14-21(36-25(35)19-6-10-20(11-7-19)30-26(28)29)12-8-18(22)9-13-23(32)31(16-24(33)34)15-17-4-2-1-3-5-17/h1-8,10-12,14H,9,13,15-16H2,(H,33,34)(H4,28,29,30)
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n/an/a 0.290n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193415
PNG
(US9199927, 102)
Show SMILES C[C@@H](N(Cc1csc(c1)C(O)=O)C(=O)c1ccc2cc(OC(=O)c3ccc(NC(N)=N)cc3)ccc2n1)C(O)=O
Show InChI InChI=1/C27H23N5O7S/c1-14(24(34)35)32(12-15-10-22(25(36)37)40-13-15)23(33)21-8-4-17-11-19(7-9-20(17)31-21)39-26(38)16-2-5-18(6-3-16)30-27(28)29/h2-11,13-14H,12H2,1H3,(H,34,35)(H,36,37)(H4,28,29,30)/t14-/s2
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n/an/a 0.290n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193311
PNG
(US9199927, 22)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc2nc(ccc2c1)C(=O)Nc1ccc(CC(O)=O)cc1
Show InChI InChI=1S/C26H21N5O5/c27-26(28)30-19-8-3-16(4-9-19)25(35)36-20-10-12-21-17(14-20)5-11-22(31-21)24(34)29-18-6-1-15(2-7-18)13-23(32)33/h1-12,14H,13H2,(H,29,34)(H,32,33)(H4,27,28,30)
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n/an/a 0.290n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193341
PNG
(US9199927, 52)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCC(=O)NCc2ccccc2C(O)=O)c(Cl)c1
Show InChI InChI=1S/C25H23ClN4O5/c26-21-13-19(35-24(34)16-5-9-18(10-6-16)30-25(27)28)11-7-15(21)8-12-22(31)29-14-17-3-1-2-4-20(17)23(32)33/h1-7,9-11,13H,8,12,14H2,(H,29,31)(H,32,33)(H4,27,28,30)
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Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193318
PNG
(US9199927, 29)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CC(=O)N[C@@H](Cc2ccccc2F)C(O)=O)c(Cl)c1
Show InChI InChI=1/C25H22ClFN4O5/c26-19-13-18(36-24(35)14-5-8-17(9-6-14)30-25(28)29)10-7-15(19)12-22(32)31-21(23(33)34)11-16-3-1-2-4-20(16)27/h1-10,13,21H,11-12H2,(H,31,32)(H,33,34)(H4,28,29,30)/t21-/s2
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Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193320
PNG
(US9199927, 31)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CC(=O)N[C@@H](Cc2ccc(cc2)C(F)(F)F)C(O)=O)c(Cl)c1
Show InChI InChI=1/C26H22ClF3N4O5/c27-20-13-19(39-24(38)15-3-8-18(9-4-15)33-25(31)32)10-5-16(20)12-22(35)34-21(23(36)37)11-14-1-6-17(7-2-14)26(28,29)30/h1-10,13,21H,11-12H2,(H,34,35)(H,36,37)(H4,31,32,33)/t21-/s2
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Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193330
PNG
(US9199927, 41)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCC(=O)N(CC(O)=O)c2cccc(CC(O)=O)c2)c(Cl)c1
Show InChI InChI=1S/C27H25ClN4O7/c28-22-14-21(39-26(38)18-4-8-19(9-5-18)31-27(29)30)10-6-17(22)7-11-23(33)32(15-25(36)37)20-3-1-2-16(12-20)13-24(34)35/h1-6,8-10,12,14H,7,11,13,15H2,(H,34,35)(H,36,37)(H4,29,30,31)
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n/an/a 0.320n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193312
PNG
(US9199927, 23)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCC(=O)N[C@H](CC(O)=O)c2ccccc2)c(Cl)c1
Show InChI InChI=1/C26H25ClN4O5/c27-21-14-20(36-25(35)18-6-10-19(11-7-18)30-26(28)29)12-8-16(21)9-13-23(32)31-22(15-24(33)34)17-4-2-1-3-5-17/h1-8,10-12,14,22H,9,13,15H2,(H,31,32)(H,33,34)(H4,28,29,30)/t22-/s2
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n/an/a 0.340n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193355
PNG
(US9199927, 66)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCN(CC(O)=O)C(=O)Cc2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C27H25ClN4O7/c28-22-14-21(39-26(38)18-4-7-20(8-5-18)31-27(29)30)9-6-17(22)10-11-32(15-24(34)35)23(33)13-16-2-1-3-19(12-16)25(36)37/h1-9,12,14H,10-11,13,15H2,(H,34,35)(H,36,37)(H4,29,30,31)
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n/an/a 0.350n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193323
PNG
(US9199927, 34)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(O)=O)c(c1)C1CC1
Show InChI InChI=1/C28H28N4O5/c29-28(30)31-21-11-8-19(9-12-21)27(36)37-22-13-10-20(23(16-22)18-6-7-18)15-25(33)32-24(26(34)35)14-17-4-2-1-3-5-17/h1-5,8-13,16,18,24H,6-7,14-15H2,(H,32,33)(H,34,35)(H4,29,30,31)/t24-/s2
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n/an/a 0.360n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193353
PNG
(US9199927, 64)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCC(=O)N(CC(O)=O)Cc2cc(cc(c2)C(O)=O)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C28H25ClN4O9/c29-22-12-21(42-27(41)17-1-5-20(6-2-17)32-28(30)31)7-3-16(22)4-8-23(34)33(14-24(35)36)13-15-9-18(25(37)38)11-19(10-15)26(39)40/h1-3,5-7,9-12H,4,8,13-14H2,(H,35,36)(H,37,38)(H,39,40)(H4,30,31,32)
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n/an/a 0.370n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193326
PNG
(US9199927, 37)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCCCC(=O)NC(Cc2ccccc2)C(O)=O)c(Cl)c1
Show InChI InChI=1/C28H29ClN4O5/c29-23-17-22(38-27(37)20-10-13-21(14-11-20)32-28(30)31)15-12-19(23)8-4-5-9-25(34)33-24(26(35)36)16-18-6-2-1-3-7-18/h1-3,6-7,10-15,17,24H,4-5,8-9,16H2,(H,33,34)(H,35,36)(H4,30,31,32)
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n/an/a 0.380n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193382
PNG
(US9199927, 93)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCC(=O)N(Cc2cccc(c2)C(O)=O)Cc2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C33H29ClN4O7/c34-28-17-27(45-32(44)23-7-11-26(12-8-23)37-33(35)36)13-9-22(28)10-14-29(39)38(18-20-3-1-5-24(15-20)30(40)41)19-21-4-2-6-25(16-21)31(42)43/h1-9,11-13,15-17H,10,14,18-19H2,(H,40,41)(H,42,43)(H4,35,36,37)
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n/an/a 0.400n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193354
PNG
(US9199927, 65)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCN(CC(O)=O)Cc2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C26H25ClN4O6/c27-22-13-21(37-25(36)18-4-7-20(8-5-18)30-26(28)29)9-6-17(22)10-11-31(15-23(32)33)14-16-2-1-3-19(12-16)24(34)35/h1-9,12-13H,10-11,14-15H2,(H,32,33)(H,34,35)(H4,28,29,30)
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n/an/a 0.400n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193343
PNG
(US9199927, 54)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CC(=O)N(CCC(O)=O)[C@@H](Cc2ccccc2)C(O)=O)c(Cl)c1
Show InChI InChI=1/C28H27ClN4O7/c29-22-16-21(40-27(39)18-6-9-20(10-7-18)32-28(30)31)11-8-19(22)15-24(34)33(13-12-25(35)36)23(26(37)38)14-17-4-2-1-3-5-17/h1-11,16,23H,12-15H2,(H,35,36)(H,37,38)(H4,30,31,32)/t23-/s2
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n/an/a 0.420n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193383
PNG
(US9199927, 94)
Show SMILES CN(C(=O)CN(CC(O)=O)Cc1cccc(c1)C(O)=O)c1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1Cl
Show InChI InChI=1S/C27H26ClN5O7/c1-32(23(34)14-33(15-24(35)36)13-16-3-2-4-18(11-16)25(37)38)22-10-9-20(12-21(22)28)40-26(39)17-5-7-19(8-6-17)31-27(29)30/h2-12H,13-15H2,1H3,(H,35,36)(H,37,38)(H4,29,30,31)
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n/an/a 0.420n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193325
PNG
(US9199927, 36)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCC(=O)N(CC(O)=O)Cc2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C27H25ClN4O7/c28-22-13-21(39-26(38)18-4-8-20(9-5-18)31-27(29)30)10-6-17(22)7-11-23(33)32(15-24(34)35)14-16-2-1-3-19(12-16)25(36)37/h1-6,8-10,12-13H,7,11,14-15H2,(H,34,35)(H,36,37)(H4,29,30,31)
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n/an/a 0.430n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193352
PNG
(US9199927, 63)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCC(=O)N(CC(O)=O)Cc2csc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C25H23ClN4O7S/c26-19-10-18(37-24(36)16-1-5-17(6-2-16)29-25(27)28)7-3-15(19)4-8-21(31)30(12-22(32)33)11-14-9-20(23(34)35)38-13-14/h1-3,5-7,9-10,13H,4,8,11-12H2,(H,32,33)(H,34,35)(H4,27,28,29)
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n/an/a 0.430n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193306
PNG
(US9199927, 17)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CC(=O)N[C@@H](Cc2ccccc2)C(O)=O)c(c1)-c1ccccc1
Show InChI InChI=1/C31H28N4O5/c32-31(33)34-24-14-11-22(12-15-24)30(39)40-25-16-13-23(26(19-25)21-9-5-2-6-10-21)18-28(36)35-27(29(37)38)17-20-7-3-1-4-8-20/h1-16,19,27H,17-18H2,(H,35,36)(H,37,38)(H4,32,33,34)/t27-/s2
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n/an/a 0.430n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193324
PNG
(US9199927, 35)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CC(=O)N(CCc2ccccc2)CC(O)=O)c(Cl)c1
Show InChI InChI=1S/C26H25ClN4O5/c27-22-15-21(36-25(35)18-6-9-20(10-7-18)30-26(28)29)11-8-19(22)14-23(32)31(16-24(33)34)13-12-17-4-2-1-3-5-17/h1-11,15H,12-14,16H2,(H,33,34)(H4,28,29,30)
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n/an/a 0.440n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193342
PNG
(US9199927, 53)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCC(=O)N(CC(O)=O)Cc2ccccc2C(O)=O)c(Cl)c1
Show InChI InChI=1S/C27H25ClN4O7/c28-22-13-20(39-26(38)17-5-9-19(10-6-17)31-27(29)30)11-7-16(22)8-12-23(33)32(15-24(34)35)14-18-3-1-2-4-21(18)25(36)37/h1-7,9-11,13H,8,12,14-15H2,(H,34,35)(H,36,37)(H4,29,30,31)
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n/an/a 0.450n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193340
PNG
(US9199927, 51)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCCC(=O)N(CC(O)=O)Cc2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C28H27ClN4O7/c29-23-14-22(40-27(39)19-7-10-21(11-8-19)32-28(30)31)12-9-18(23)4-2-6-24(34)33(16-25(35)36)15-17-3-1-5-20(13-17)26(37)38/h1,3,5,7-14H,2,4,6,15-16H2,(H,35,36)(H,37,38)(H4,30,31,32)
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n/an/a 0.460n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193367
PNG
(US9199927, 78)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCC(=O)N(CC(O)=O)Cc2cccc(CC(O)=O)c2)c(Cl)c1
Show InChI InChI=1S/C28H27ClN4O7/c29-23-14-22(40-27(39)20-4-8-21(9-5-20)32-28(30)31)10-6-19(23)7-11-24(34)33(16-26(37)38)15-18-3-1-2-17(12-18)13-25(35)36/h1-6,8-10,12,14H,7,11,13,15-16H2,(H,35,36)(H,37,38)(H4,30,31,32)
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n/an/a 0.490n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50072289
PNG
((3S,3aR,6aS)-3-(4-Methyl-2-oxo-pent-3-enyl)-hexahy...)
Show SMILES CC(C)=CC(=O)C[C@H]1[C@H]2CCC[C@@H]2OC1=O
Show InChI InChI=1S/C13H18O3/c1-8(2)6-9(14)7-11-10-4-3-5-12(10)16-13(11)15/h6,10-12H,3-5,7H2,1-2H3/t10-,11+,12+/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 2955-60 (1999)

More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193329
PNG
(US9199927, 40)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CC(=O)N(CC(O)=O)[C@@H](Cc2ccccc2)C(O)=O)c(Cl)c1
Show InChI InChI=1/C27H25ClN4O7/c28-21-14-20(39-26(38)17-6-9-19(10-7-17)31-27(29)30)11-8-18(21)13-23(33)32(15-24(34)35)22(25(36)37)12-16-4-2-1-3-5-16/h1-11,14,22H,12-13,15H2,(H,34,35)(H,36,37)(H4,29,30,31)/t22-/s2
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n/an/a 0.5n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193417
PNG
(US9199927, 131)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCC(=O)N(Cc2ccccc2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C25H23ClN4O5/c26-21-14-20(35-23(32)18-6-10-19(11-7-18)29-24(27)28)12-8-17(21)9-13-22(31)30(25(33)34)15-16-4-2-1-3-5-16/h1-8,10-12,14H,9,13,15H2,(H,33,34)(H4,27,28,29)
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n/an/a 0.510n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193393
PNG
(US9199927, 111)
Show SMILES CN(C(=O)N(CC(O)=O)Cc1csc(c1)C(O)=O)c1ccc(OC(=O)c2ccc(NC(N)=N)cc2)cc1Cl
Show InChI InChI=1S/C24H22ClN5O7S/c1-29(24(36)30(11-20(31)32)10-13-8-19(21(33)34)38-12-13)18-7-6-16(9-17(18)25)37-22(35)14-2-4-15(5-3-14)28-23(26)27/h2-9,12H,10-11H2,1H3,(H,31,32)(H,33,34)(H4,26,27,28)
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n/an/a 0.540n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM193334
PNG
(US9199927, 45)
Show SMILES NC(=N)Nc1ccc(cc1)C(=O)Oc1ccc(CCC(=O)N(CCC(O)=O)Cc2cccc(c2)C(O)=O)c(Cl)c1
Show InChI InChI=1S/C28H27ClN4O7/c29-23-15-22(40-27(39)19-4-8-21(9-5-19)32-28(30)31)10-6-18(23)7-11-24(34)33(13-12-25(35)36)16-17-2-1-3-20(14-17)26(37)38/h1-6,8-10,14-15H,7,11-13,16H2,(H,35,36)(H,37,38)(H4,30,31,32)
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n/an/a 0.570n/an/an/an/an/an/a



Astellas Pharma Inc.

US Patent


Assay Description
The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M T...


Citation and Details
More data for this
Ligand-Target Pair
Trypsin-1


(Homo sapiens (human))
BDBM50072283
PNG
((3S,3aR,6aS)-3-Benzyl-hexahydro-cyclopenta[b]furan...)
Show SMILES O=C1O[C@H]2CCC[C@@H]2[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C14H16O2/c15-14-12(9-10-5-2-1-3-6-10)11-7-4-8-13(11)16-14/h1-3,5-6,11-13H,4,7-9H2/t11-,12+,13+/m1/s1
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n/an/a 0.600n/an/an/an/an/an/a



GlaxoWellcome Research and Development

Curated by ChEMBL


Assay Description
Inhibition of trypsin


Bioorg Med Chem Lett 8: 2955-60 (1999)

More data for this
Ligand-Target Pair
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