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Compile Data Set for Download or QSAR

Found 143 hits Enz. Inhib. hit(s) with Target = 'Beta-chymotrypsin'   
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
Beta-chymotrypsin


(Bos taurus)
BDBM50073123
PNG
((S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-nonan...)
Show SMILES CCCCCCC(NC(=O)c1ccc(cc1)C#N)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
Show InChI InChI=1S/C30H39N3O4/c1-5-7-8-12-15-26(33-27(34)24-18-16-23(21-31)17-19-24)30(3,4)29(36)32-25(28(35)37-6-2)20-22-13-10-9-11-14-22/h9-11,13-14,16-19,25-26H,5-8,12,15,20H2,1-4H3,(H,32,36)(H,33,34)/t25-,26?/m0/s1
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n/an/a 1.60n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine alpha chymotrypsin.


J Med Chem 42: 312-23 (1999)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50073139
PNG
(2-(4-cyanophenylcarboxamido)-1,1-dimethyl-4-phenyl...)
Show SMILES CC(C)(C(CCc1ccccc1)NC(=O)c1ccc(cc1)C#N)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C42H42N4O5/c1-41(2,35(25-19-29-11-7-5-8-12-29)45-37(47)33-21-15-31(27-43)16-22-33)39(49)51-40(50)42(3,4)36(26-20-30-13-9-6-10-14-30)46-38(48)34-23-17-32(28-44)18-24-34/h5-18,21-24,35-36H,19-20,25-26H2,1-4H3,(H,45,47)(H,46,48)
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n/an/a 2.10n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Bos taurus)
BDBM50073139
PNG
(2-(4-cyanophenylcarboxamido)-1,1-dimethyl-4-phenyl...)
Show SMILES CC(C)(C(CCc1ccccc1)NC(=O)c1ccc(cc1)C#N)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C42H42N4O5/c1-41(2,35(25-19-29-11-7-5-8-12-29)45-37(47)33-21-15-31(27-43)16-22-33)39(49)51-40(50)42(3,4)36(26-20-30-13-9-6-10-14-30)46-38(48)34-23-17-32(28-44)18-24-34/h5-18,21-24,35-36H,19-20,25-26H2,1-4H3,(H,45,47)(H,46,48)
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n/an/a 2.10n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine alpha chymotrypsin.


J Med Chem 42: 312-23 (1999)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Bos taurus)
BDBM50073123
PNG
((S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-nonan...)
Show SMILES CCCCCCC(NC(=O)c1ccc(cc1)C#N)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
Show InChI InChI=1S/C30H39N3O4/c1-5-7-8-12-15-26(33-27(34)24-18-16-23(21-31)17-19-24)30(3,4)29(36)32-25(28(35)37-6-2)20-22-13-10-9-11-14-22/h9-11,13-14,16-19,25-26H,5-8,12,15,20H2,1-4H3,(H,32,36)(H,33,34)/t25-,26?/m0/s1
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n/an/a 2.60n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine alpha chymotrypsin.


J Med Chem 42: 312-23 (1999)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Bos taurus)
BDBM50073123
PNG
((S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-nonan...)
Show SMILES CCCCCCC(NC(=O)c1ccc(cc1)C#N)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
Show InChI InChI=1S/C30H39N3O4/c1-5-7-8-12-15-26(33-27(34)24-18-16-23(21-31)17-19-24)30(3,4)29(36)32-25(28(35)37-6-2)20-22-13-10-9-11-14-22/h9-11,13-14,16-19,25-26H,5-8,12,15,20H2,1-4H3,(H,32,36)(H,33,34)/t25-,26?/m0/s1
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n/an/a 5.10n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine alpha chymotrypsin.


J Med Chem 42: 312-23 (1999)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075109
PNG
(1,1-dimethyl-2-phenylcarboxamidoheptanoic anhydrid...)
Show SMILES CCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCC)NC(=O)c1ccccc1
Show InChI InChI=1S/C32H44N2O5/c1-7-9-21-25(33-27(35)23-17-13-11-14-18-23)31(3,4)29(37)39-30(38)32(5,6)26(22-10-8-2)34-28(36)24-19-15-12-16-20-24/h11-20,25-26H,7-10,21-22H2,1-6H3,(H,33,35)(H,34,36)
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n/an/a 5.30n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50142284
PNG
(2-Ethyl-1,1-dioxo-1,2,3,4,6,7-hexahydro-5,8-dioxa-...)
Show SMILES CCCCNC(=O)C(=O)[C@H](Cc1ccccc1)NC(=O)C1Cc2cc3OCCOc3cc2S(=O)(=O)N1CC
Show InChI InChI=1S/C27H33N3O7S/c1-3-5-11-28-27(33)25(31)20(14-18-9-7-6-8-10-18)29-26(32)21-15-19-16-22-23(37-13-12-36-22)17-24(19)38(34,35)30(21)4-2/h6-10,16-17,20-21H,3-5,11-15H2,1-2H3,(H,28,33)(H,29,32)/t20-,21?/m0/s1
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n/an/a>10n/an/an/an/an/an/a



Cephalon, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against chymotrypsinogen; Range 1-10 uM


Bioorg Med Chem Lett 14: 1035-8 (2004)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075107
PNG
(1,1-dimethyl-4-phenyl-2-propylcarboxamidopentanoic...)
Show SMILES CCCC(=O)NC(CCc1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)CCC
Show InChI InChI=1S/C34H48N2O5/c1-7-15-29(37)35-27(23-21-25-17-11-9-12-18-25)33(3,4)31(39)41-32(40)34(5,6)28(36-30(38)16-8-2)24-22-26-19-13-10-14-20-26/h9-14,17-20,27-28H,7-8,15-16,21-24H2,1-6H3,(H,35,37)(H,36,38)
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n/an/a 12n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075110
PNG
(2-(4-cyanophenylcarboxamido)-1,1-dimethyl-2-phenyl...)
Show SMILES CC(C)(C(NC(=O)c1ccc(cc1)C#N)c1ccccc1)C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(cc1)C#N)c1ccccc1
Show InChI InChI=1S/C38H34N4O5/c1-37(2,31(27-11-7-5-8-12-27)41-33(43)29-19-15-25(23-39)16-20-29)35(45)47-36(46)38(3,4)32(28-13-9-6-10-14-28)42-34(44)30-21-17-26(24-40)18-22-30/h5-22,31-32H,1-4H3,(H,41,43)(H,42,44)
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n/an/a 15n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50437999
PNG
(CHEMBL2409452)
Show SMILES COC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C17H13N3O5/c1-10-4-3-5-11(8-10)16(21)19-14-7-6-12(20(23)24)9-13(14)15(18-19)17(22)25-2/h3-9H,1-2H3
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n/an/a 15n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis


J Med Chem 56: 6259-72 (2013)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075106
PNG
(1,1-dimethyl-4-phenyl-2-phenylcarboxamidopentanoic...)
Show SMILES CC(C)(C(CCc1ccccc1)NC(=O)c1ccccc1)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C40H44N2O5/c1-39(2,33(27-25-29-17-9-5-10-18-29)41-35(43)31-21-13-7-14-22-31)37(45)47-38(46)40(3,4)34(28-26-30-19-11-6-12-20-30)42-36(44)32-23-15-8-16-24-32/h5-24,33-34H,25-28H2,1-4H3,(H,41,43)(H,42,44)
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n/an/a 18n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50437997
PNG
(CHEMBL2409457)
Show SMILES CCOC(=O)c1nn(C(=O)c2cccc(OC)c2)c2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C18H15N3O6/c1-3-27-18(23)16-14-10-12(21(24)25)7-8-15(14)20(19-16)17(22)11-5-4-6-13(9-11)26-2/h4-10H,3H2,1-2H3
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n/an/a 21n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis


J Med Chem 56: 6259-72 (2013)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50438000
PNG
(CHEMBL2409451)
Show SMILES COC(=O)c1nn(C(=O)c2ccccc2)c2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C16H11N3O5/c1-24-16(21)14-12-9-11(19(22)23)7-8-13(12)18(17-14)15(20)10-5-3-2-4-6-10/h2-9H,1H3
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n/an/a 31n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis


J Med Chem 56: 6259-72 (2013)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075114
PNG
(1,1-dimethyl-2-phenylcarboxamidooctanoic anhydride...)
Show SMILES CCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)c1ccccc1
Show InChI InChI=1S/C34H48N2O5/c1-7-9-13-23-27(35-29(37)25-19-15-11-16-20-25)33(3,4)31(39)41-32(40)34(5,6)28(24-14-10-8-2)36-30(38)26-21-17-12-18-22-26/h11-12,15-22,27-28H,7-10,13-14,23-24H2,1-6H3,(H,35,37)(H,36,38)
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n/an/a 31n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50437992
PNG
(CHEMBL2409445)
Show SMILES COC(=O)c1nn(C(=O)c2cccc(C)c2)c2cc(ccc12)[N+]([O-])=O
Show InChI InChI=1S/C17H13N3O5/c1-10-4-3-5-11(8-10)16(21)19-14-9-12(20(23)24)6-7-13(14)15(18-19)17(22)25-2/h3-9H,1-2H3
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n/an/a 38n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis


J Med Chem 56: 6259-72 (2013)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50437998
PNG
(CHEMBL2409456)
Show SMILES CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C18H15N3O5/c1-3-26-18(23)16-14-10-13(21(24)25)7-8-15(14)20(19-16)17(22)12-6-4-5-11(2)9-12/h4-10H,3H2,1-2H3
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n/an/a 40n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis


J Med Chem 56: 6259-72 (2013)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075104
PNG
(1,1-dimethyl-2-phenylcarboxamidononanoic anhydride...)
Show SMILES CCCCCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCCC)NC(=O)c1ccccc1
Show InChI InChI=1S/C36H52N2O5/c1-7-9-11-19-25-29(37-31(39)27-21-15-13-16-22-27)35(3,4)33(41)43-34(42)36(5,6)30(26-20-12-10-8-2)38-32(40)28-23-17-14-18-24-28/h13-18,21-24,29-30H,7-12,19-20,25-26H2,1-6H3,(H,37,39)(H,38,40)
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n/an/a 44n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50437996
PNG
(CHEMBL2409458)
Show SMILES CCOC(=O)c1nn(C(=O)c2ccsc2)c2ccc(cc12)[N+]([O-])=O
Show InChI InChI=1S/C15H11N3O5S/c1-2-23-15(20)13-11-7-10(18(21)22)3-4-12(11)17(16-13)14(19)9-5-6-24-8-9/h3-8H,2H2,1H3
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n/an/a 46n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis


J Med Chem 56: 6259-72 (2013)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075118
PNG
(1,1-dimethyl-2-phenylcarboxamidohexanoic anhydride...)
Show SMILES CCCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCC)NC(=O)c1ccccc1
Show InChI InChI=1S/C30H40N2O5/c1-7-15-23(31-25(33)21-17-11-9-12-18-21)29(3,4)27(35)37-28(36)30(5,6)24(16-8-2)32-26(34)22-19-13-10-14-20-22/h9-14,17-20,23-24H,7-8,15-16H2,1-6H3,(H,31,33)(H,32,34)
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n/an/a 49n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50289952
PNG
(6-Dimethylamino-5-methyl-2-(1-phenyl-ethylamino)-b...)
Show SMILES C[C@@H](Nc1nc2ccc(N(C)C)c(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C19H21N3O2/c1-12-16(22(3)4)11-10-15-17(12)18(23)24-19(21-15)20-13(2)14-8-6-5-7-9-14/h5-11,13H,1-4H3,(H,20,21)/t13-/m1/s1
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n/an/a 65n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50437991
PNG
(CHEMBL2409450)
Show SMILES Cc1cccc(c1)C(=O)n1nc(C#N)c2ccccc12
Show InChI InChI=1S/C16H11N3O/c1-11-5-4-6-12(9-11)16(20)19-15-8-3-2-7-13(15)14(10-17)18-19/h2-9H,1H3
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n/an/a 66n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis


J Med Chem 56: 6259-72 (2013)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075105
PNG
(1,1-dimethyl-2-phenylcarboxamidopentanoic anhydrid...)
Show SMILES CCC(NC(=O)c1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CC)NC(=O)c1ccccc1
Show InChI InChI=1S/C28H36N2O5/c1-7-21(29-23(31)19-15-11-9-12-16-19)27(3,4)25(33)35-26(34)28(5,6)22(8-2)30-24(32)20-17-13-10-14-18-20/h9-18,21-22H,7-8H2,1-6H3,(H,29,31)(H,30,32)
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n/an/a 72n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Bos taurus)
BDBM50073127
PNG
((S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-nonan...)
Show SMILES CCCCCCC(NC(=O)c1ccc(cc1)C#N)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC(C)C
Show InChI InChI=1S/C31H41N3O4/c1-6-7-8-12-15-27(34-28(35)25-18-16-24(21-32)17-19-25)31(4,5)30(37)33-26(29(36)38-22(2)3)20-23-13-10-9-11-14-23/h9-11,13-14,16-19,22,26-27H,6-8,12,15,20H2,1-5H3,(H,33,37)(H,34,35)/t26-,27?/m0/s1
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n/an/a 86n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine alpha chymotrypsin.


J Med Chem 42: 312-23 (1999)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075106
PNG
(1,1-dimethyl-4-phenyl-2-phenylcarboxamidopentanoic...)
Show SMILES CC(C)(C(CCc1ccccc1)NC(=O)c1ccccc1)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C40H44N2O5/c1-39(2,33(27-25-29-17-9-5-10-18-29)41-35(43)31-21-13-7-14-22-31)37(45)47-38(46)40(3,4)34(28-26-30-19-11-6-12-20-30)42-36(44)32-23-15-8-16-24-32/h5-24,33-34H,25-28H2,1-4H3,(H,41,43)(H,42,44)
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n/an/a 87n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50289954
PNG
(5-Methyl-2-(1-phenyl-ethylamino)-benzo[d][1,3]oxaz...)
Show SMILES C[C@@H](Nc1nc2cccc(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C17H16N2O2/c1-11-7-6-10-14-15(11)16(20)21-17(19-14)18-12(2)13-8-4-3-5-9-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m1/s1
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n/an/a 88n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075113
PNG
(1,1-dimethyl-2-phenylcarboxamidopropanoic anhydrid...)
Show SMILES CC(C)(CNC(=O)c1ccccc1)C(=O)OC(=O)C(C)(C)CNC(=O)c1ccccc1
Show InChI InChI=1S/C24H28N2O5/c1-23(2,15-25-19(27)17-11-7-5-8-12-17)21(29)31-22(30)24(3,4)16-26-20(28)18-13-9-6-10-14-18/h5-14H,15-16H2,1-4H3,(H,25,27)(H,26,28)
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n/an/a 140n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50289953
PNG
(2-[1-(4-Bromo-phenyl)-ethylamino]-5-methyl-benzo[d...)
Show SMILES C[C@@H](Nc1nc2cccc(C)c2c(=O)o1)c1ccc(Br)cc1
Show InChI InChI=1S/C17H15BrN2O2/c1-10-4-3-5-14-15(10)16(21)22-17(20-14)19-11(2)12-6-8-13(18)9-7-12/h3-9,11H,1-2H3,(H,19,20)/t11-/m1/s1
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n/an/a 140n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50437994
PNG
(CHEMBL2409571)
Show SMILES CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)CC)cc12
Show InChI InChI=1S/C21H21N3O4/c1-4-18(25)22-15-9-10-17-16(12-15)19(21(27)28-5-2)23-24(17)20(26)14-8-6-7-13(3)11-14/h6-12H,4-5H2,1-3H3,(H,22,25)
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n/an/a 140n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis


J Med Chem 56: 6259-72 (2013)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50437995
PNG
(CHEMBL2409570)
Show SMILES CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(C)=O)cc12
Show InChI InChI=1S/C20H19N3O4/c1-4-27-20(26)18-16-11-15(21-13(3)24)8-9-17(16)23(22-18)19(25)14-7-5-6-12(2)10-14/h5-11H,4H2,1-3H3,(H,21,24)
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n/an/a 170n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis


J Med Chem 56: 6259-72 (2013)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50289955
PNG
(5-Methyl-2-(1-phenyl-ethylamino)-benzo[d][1,3]oxaz...)
Show SMILES C[C@H](Nc1nc2cccc(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C17H16N2O2/c1-11-7-6-10-14-15(11)16(20)21-17(19-14)18-12(2)13-8-4-3-5-9-13/h3-10,12H,1-2H3,(H,18,19)/t12-/m0/s1
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n/an/a 180n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075116
PNG
(2-(4-cyanophenylcarboxamido)-1,1-dimethyl-2-(2-met...)
Show SMILES Cc1ccccc1C(NC(=O)c1ccc(cc1)C#N)C(C)(C)C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(cc1)C#N)c1ccccc1C
Show InChI InChI=1S/C40H38N4O5/c1-25-11-7-9-13-31(25)33(43-35(45)29-19-15-27(23-41)16-20-29)39(3,4)37(47)49-38(48)40(5,6)34(32-14-10-8-12-26(32)2)44-36(46)30-21-17-28(24-42)18-22-30/h7-22,33-34H,1-6H3,(H,43,45)(H,44,46)
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n/an/a 190n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075111
PNG
(2-(4-cyanophenylcarboxamido)-2-cyclohex-3-enyl-1,1...)
Show SMILES CC(C)(C(NC(=O)c1ccc(cc1)C#N)C1CCC=CC1)C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(cc1)C#N)C1CCC=CC1
Show InChI InChI=1S/C38H42N4O5/c1-37(2,31(27-11-7-5-8-12-27)41-33(43)29-19-15-25(23-39)16-20-29)35(45)47-36(46)38(3,4)32(28-13-9-6-10-14-28)42-34(44)30-21-17-26(24-40)18-22-30/h5-7,9,15-22,27-28,31-32H,8,10-14H2,1-4H3,(H,41,43)(H,42,44)
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n/an/a 220n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Bos taurus)
BDBM50073126
PNG
((S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-nonan...)
Show SMILES CCCCCCC(NC(=O)c1ccc(cc1)C#N)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCCC
Show InChI InChI=1S/C31H41N3O4/c1-5-7-8-12-15-27(34-28(35)25-18-16-24(22-32)17-19-25)31(3,4)30(37)33-26(29(36)38-20-6-2)21-23-13-10-9-11-14-23/h9-11,13-14,16-19,26-27H,5-8,12,15,20-21H2,1-4H3,(H,33,37)(H,34,35)/t26-,27?/m0/s1
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n/an/a 230n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine alpha chymotrypsin.


J Med Chem 42: 312-23 (1999)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Bos taurus)
BDBM50073141
PNG
((S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-5-phe...)
Show SMILES CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C32H35N3O4/c1-4-39-30(37)27(21-24-13-9-6-10-14-24)34-31(38)32(2,3)28(20-17-23-11-7-5-8-12-23)35-29(36)26-18-15-25(22-33)16-19-26/h5-16,18-19,27-28H,4,17,20-21H2,1-3H3,(H,34,38)(H,35,36)/t27-,28?/m0/s1
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n/an/a 250n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine alpha chymotrypsin.


J Med Chem 42: 312-23 (1999)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075108
PNG
(2-(2-chlorophenyl)-2-(4-cyanophenylcarboxamido)-1,...)
Show SMILES CC(C)(C(NC(=O)c1ccc(cc1)C#N)c1ccccc1Cl)C(=O)OC(=O)C(C)(C)C(NC(=O)c1ccc(cc1)C#N)c1ccccc1Cl
Show InChI InChI=1S/C38H32Cl2N4O5/c1-37(2,31(27-9-5-7-11-29(27)39)43-33(45)25-17-13-23(21-41)14-18-25)35(47)49-36(48)38(3,4)32(28-10-6-8-12-30(28)40)44-34(46)26-19-15-24(22-42)16-20-26/h5-20,31-32H,1-4H3,(H,43,45)(H,44,46)
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n/an/a 250n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50437993
PNG
(CHEMBL2409575)
Show SMILES CCOC(=O)c1nn(C(=O)c2cccc(C)c2)c2ccc(NC(=O)C3CC3)cc12
Show InChI InChI=1S/C22H21N3O4/c1-3-29-22(28)19-17-12-16(23-20(26)14-7-8-14)9-10-18(17)25(24-19)21(27)15-6-4-5-13(2)11-15/h4-6,9-12,14H,3,7-8H2,1-2H3,(H,23,26)
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n/an/a 370n/an/an/an/an/an/a



Universit£ degli Studi di Firenze

Curated by ChEMBL


Assay Description
Inhibition of human pancreatic chymotrypsin using Suc-Ala-Ala-Pro-7-amino-4-methylcoumarin as substrate by fluorescence microplate reader analysis


J Med Chem 56: 6259-72 (2013)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075107
PNG
(1,1-dimethyl-4-phenyl-2-propylcarboxamidopentanoic...)
Show SMILES CCCC(=O)NC(CCc1ccccc1)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCc1ccccc1)NC(=O)CCC
Show InChI InChI=1S/C34H48N2O5/c1-7-15-29(37)35-27(23-21-25-17-11-9-12-18-25)33(3,4)31(39)41-32(40)34(5,6)28(36-30(38)16-8-2)24-22-26-19-13-10-14-20-26/h9-14,17-20,27-28H,7-8,15-16,21-24H2,1-6H3,(H,35,37)(H,36,38)
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n/an/a 530n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50070440
PNG
(CHEMBL35762 | {(S)-1-[(S)-1-(1-Benzylcarbamoyl-4-o...)
Show SMILES CC(C)C[C@@H](CSC1CC(=O)N1C(=O)NCc1ccccc1)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C28H44N4O5S/c1-18(2)14-20(30-24(34)23(27(3,4)5)31-26(36)37-28(6,7)8)17-38-22-15-21(33)32(22)25(35)29-16-19-12-10-9-11-13-19/h9-13,18,20,22-23H,14-17H2,1-8H3,(H,29,35)(H,30,34)(H,31,36)/t20-,22?,23+/m0/s1
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n/an/a 800n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-chymotrypsin


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50075112
PNG
(1,1-dimethyl-2-propylcarboxamidooctanoic anhydride...)
Show SMILES CCCCCC(NC(=O)CCC)C(C)(C)C(=O)OC(=O)C(C)(C)C(CCCCC)NC(=O)CCC
Show InChI InChI=1S/C28H52N2O5/c1-9-13-15-19-21(29-23(31)17-11-3)27(5,6)25(33)35-26(34)28(7,8)22(20-16-14-10-2)30-24(32)18-12-4/h21-22H,9-20H2,1-8H3,(H,29,31)(H,30,32)
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n/an/a 810n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Bos taurus)
BDBM50073128
PNG
((S)-2-(3-tert-Butoxycarbonylamino-2,2-dimethyl-non...)
Show SMILES CCCCCCC(NC(=O)OC(C)(C)C)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
Show InChI InChI=1S/C27H44N2O5/c1-8-10-11-15-18-22(29-25(32)34-26(3,4)5)27(6,7)24(31)28-21(23(30)33-9-2)19-20-16-13-12-14-17-20/h12-14,16-17,21-22H,8-11,15,18-19H2,1-7H3,(H,28,31)(H,29,32)/t21-,22?/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine alpha chymotrypsin.


J Med Chem 42: 312-23 (1999)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Bos taurus)
BDBM50073125
PNG
((S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-nonan...)
Show SMILES CCCCCCC(NC(=O)c1ccc(cc1)C#N)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC
Show InChI InChI=1S/C29H37N3O4/c1-5-6-7-11-14-25(32-26(33)23-17-15-22(20-30)16-18-23)29(2,3)28(35)31-24(27(34)36-4)19-21-12-9-8-10-13-21/h8-10,12-13,15-18,24-25H,5-7,11,14,19H2,1-4H3,(H,31,35)(H,32,33)/t24-,25?/m0/s1
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n/an/a 1.10E+3n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine alpha chymotrypsin.


J Med Chem 42: 312-23 (1999)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Bos taurus)
BDBM50073133
PNG
((S)-2-[3-(3,5-Difluoro-benzoylamino)-2,2-dimethyl-...)
Show SMILES CCCCCCC(NC(=O)c1cc(F)cc(F)c1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
Show InChI InChI=1S/C29H38F2N2O4/c1-5-7-8-12-15-25(33-26(34)21-17-22(30)19-23(31)18-21)29(3,4)28(36)32-24(27(35)37-6-2)16-20-13-10-9-11-14-20/h9-11,13-14,17-19,24-25H,5-8,12,15-16H2,1-4H3,(H,32,36)(H,33,34)/t24-,25?/m0/s1
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n/an/a 1.50E+3n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine alpha chymotrypsin.


J Med Chem 42: 312-23 (1999)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50070444
PNG
((3R,4S)-3-Methyl-2-oxo-4-(pyridin-2-ylmethylsulfan...)
Show SMILES CC[C@@H](NC(=O)N1[C@@H](SCc2ccccn2)[C@H](C)C1=O)c1ccccc1
Show InChI InChI=1S/C20H23N3O2S/c1-3-17(15-9-5-4-6-10-15)22-20(25)23-18(24)14(2)19(23)26-13-16-11-7-8-12-21-16/h4-12,14,17,19H,3,13H2,1-2H3,(H,22,25)/t14-,17-,19+/m1/s1
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n/an/a 1.70E+3n/an/an/an/an/an/a



Boehringer Ingelheim (Canada) Ltd

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-chymotrypsin


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50063719
PNG
(2-Isopropylamino-5-methyl-benzo[d][1,3]oxazin-4-on...)
Show SMILES CC(C)Nc1nc2cccc(C)c2c(=O)o1
Show InChI InChI=1S/C12H14N2O2/c1-7(2)13-12-14-9-6-4-5-8(3)10(9)11(15)16-12/h4-7H,1-3H3,(H,13,14)
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n/an/a 2.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Bos taurus)
BDBM50073129
PNG
((S)-2-[3-(4-Cyano-benzoylamino)-2,2,4-trimethyl-pe...)
Show SMILES CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C(NC(=O)c1ccc(cc1)C#N)C(C)C
Show InChI InChI=1S/C27H33N3O4/c1-6-34-25(32)22(16-19-10-8-7-9-11-19)29-26(33)27(4,5)23(18(2)3)30-24(31)21-14-12-20(17-28)13-15-21/h7-15,18,22-23H,6,16H2,1-5H3,(H,29,33)(H,30,31)/t22-,23?/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine alpha chymotrypsin.


J Med Chem 42: 312-23 (1999)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50289948
PNG
(2-Dimethylamino-N-[5-methyl-4-oxo-2-(1-phenyl-ethy...)
Show SMILES C[C@@H](Nc1nc2ccc(NC(=O)CN(C)C)c(C)c2c(=O)o1)c1ccccc1
Show InChI InChI=1S/C21H24N4O3/c1-13-16(23-18(26)12-25(3)4)10-11-17-19(13)20(27)28-21(24-17)22-14(2)15-8-6-5-7-9-15/h5-11,14H,12H2,1-4H3,(H,22,24)(H,23,26)/t14-/m1/s1
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n/an/a 2.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Bos taurus)
BDBM50073137
PNG
((S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-penta...)
Show SMILES CCOC(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)C(CC)NC(=O)c1ccc(cc1)C#N
Show InChI InChI=1S/C26H31N3O4/c1-5-22(29-23(30)20-14-12-19(17-27)13-15-20)26(3,4)25(32)28-21(24(31)33-6-2)16-18-10-8-7-9-11-18/h7-15,21-22H,5-6,16H2,1-4H3,(H,28,32)(H,29,30)/t21-,22?/m0/s1
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n/an/a 3.40E+3n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine alpha chymotrypsin.


J Med Chem 42: 312-23 (1999)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50289950
PNG
(4-Methoxy-N-[5-methyl-4-oxo-2-(1-phenyl-ethylamino...)
Show SMILES COc1ccc(cc1)S(=O)(=O)Nc1ccc2nc(N[C@H](C)c3ccccc3)oc(=O)c2c1C
Show InChI InChI=1S/C24H23N3O5S/c1-15-20(27-33(29,30)19-11-9-18(31-3)10-12-19)13-14-21-22(15)23(28)32-24(26-21)25-16(2)17-7-5-4-6-8-17/h4-14,16,27H,1-3H3,(H,25,26)/t16-/m1/s1
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Article
n/an/a 3.60E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory concentration against human chymotrypsin


Bioorg Med Chem Lett 7: 2105-2108 (1997)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50139465
PNG
(((S)-1-Mercaptomethyl-2-phenyl-ethyl)-carbamic aci...)
Show SMILES SC[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C17H19NO2S/c19-17(20-12-15-9-5-2-6-10-15)18-16(13-21)11-14-7-3-1-4-8-14/h1-10,16,21H,11-13H2,(H,18,19)/t16-/m0/s1
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n/an/a 3.80E+3n/an/an/an/an/an/a



Pohang University of Science and Technology

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound against chymotrypsinogen in the presence of Zn(II) (500 microM)


Citation and Details
More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Bos taurus)
BDBM50073130
PNG
((S)-2-[3-(4-Cyano-benzoylamino)-2,2-dimethyl-penta...)
Show SMILES CCCCCCCCCCCCC(NC(=O)c1ccc(cc1)C#N)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
Show InChI InChI=1S/C36H51N3O4/c1-5-7-8-9-10-11-12-13-14-18-21-32(39-33(40)30-24-22-29(27-37)23-25-30)36(3,4)35(42)38-31(34(41)43-6-2)26-28-19-16-15-17-20-28/h15-17,19-20,22-25,31-32H,5-14,18,21,26H2,1-4H3,(H,38,42)(H,39,40)/t31-,32?/m0/s1
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n/an/a 4.20E+3n/an/an/an/an/an/a



Nippon Steel Corporation

Curated by ChEMBL


Assay Description
In vitro inhibition of bovine alpha chymotrypsin.


J Med Chem 42: 312-23 (1999)

More data for this
Ligand-Target Pair
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