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Compile Data Set for Download or QSAR

Found 123 hits Enz. Inhib. hit(s) with Target = 'Beta-chymotrypsin' 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
Beta-chymotrypsin


(Homo sapiens)
BDBM50024092
PNG
(6-Iodomethylene-4-phenyl-tetrahydro-pyran-2-one | ...)
Show SMILES I\C=C1/CC(CC(=O)O1)c1ccccc1
Show InChI InChI=1S/C12H11IO2/c13-8-11-6-10(7-12(14)15-11)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2/b11-8+
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5.30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding constant of the compound alpha-chymotrypsin was determined by competitive inhibition assay with Suc-Ala-Ala-Pro-Phe-pNA as substrate


J Med Chem 29: 230-8 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50014743
PNG
(CHEMBL132171 | N-(1-{2-[2-(1-Benzyl-3,3,3-trifluor...)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(F)(F)F
Show InChI InChI=1S/C26H33F3N4O7/c1-15(30-20(34)11-12-21(35)40-3)23(37)31-16(2)25(39)33-13-7-10-19(33)24(38)32-18(22(36)26(27,28)29)14-17-8-5-4-6-9-17/h4-6,8-9,15-16,18-19H,7,10-14H2,1-3H3,(H,30,34)(H,31,37)(H,32,38)/t15-,16-,18-,19-/m0/s1
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17n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against alpha-chymotrypsin


J Med Chem 33: 394-407 (1990)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50014731
PNG
(3-[(1-{2-[2-(3-Methoxycarbonyl-propionylamino)-pro...)
Show SMILES COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)OC
Show InChI InChI=1S/C27H36N4O9/c1-16(28-21(32)12-13-22(33)39-3)24(35)29-17(2)26(37)31-14-8-11-20(31)25(36)30-19(23(34)27(38)40-4)15-18-9-6-5-7-10-18/h5-7,9-10,16-17,19-20H,8,11-15H2,1-4H3,(H,28,32)(H,29,35)(H,30,36)/t16-,17-,19-,20-/m0/s1
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79n/an/an/an/an/an/an/an/a



Merrell Dow Research Institute

Curated by ChEMBL


Assay Description
Binding affinity against alpha-chymotrypsin


J Med Chem 33: 394-407 (1990)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50025866
PNG
(CHEMBL60695 | N-[1R-(2-phenyl ethyl)]benzamide dif...)
Show SMILES FB(F)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C15H14BF2NO/c17-16(18)14(11-12-7-3-1-4-8-12)19-15(20)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,19,20)/t14-/m0/s1
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270n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competetive inhibition of alpha-chymotrypsin


J Med Chem 28: 1917-25 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50025877
PNG
(CHEMBL58683 | N-[1R-(2-phenyl ethyl)]propanamide d...)
Show SMILES CC(N)C(=O)N[C@@H](Cc1ccccc1)B(F)F
Show InChI InChI=1S/C11H15BF2N2O/c1-8(15)11(17)16-10(12(13)14)7-9-5-3-2-4-6-9/h2-6,8,10H,7,15H2,1H3,(H,16,17)/t8?,10-/m0/s1
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290n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competetive inhibition of alpha-chymotrypsin


J Med Chem 28: 1917-25 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50025875
PNG
(2-Amino-N-[1R-(2-phenyl ethyl)]propanamide boronic...)
Show SMILES CC(N)C(=O)N[C@@H](Cc1ccccc1)B(O)O
Show InChI InChI=1S/C11H17BN2O3/c1-8(13)11(15)14-10(12(16)17)7-9-5-3-2-4-6-9/h2-6,8,10,16-17H,7,13H2,1H3,(H,14,15)/t8?,10-/m0/s1
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320n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competetive inhibition of alpha-chymotrypsin


J Med Chem 28: 1917-25 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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320n/an/an/an/an/an/an/an/a



ProScript, Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against human Chymotrypsinogen


Bioorg Med Chem Lett 8: 333-8 (1999)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50025872
PNG
(CHEMBL293513 | N-[1R-(2-phenyl ethyl)]benzamide bo...)
Show SMILES OB(O)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C15H16BNO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14,19-20H,11H2,(H,17,18)/t14-/m0/s1
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360n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competetive inhibition of alpha-chymotrypsin


J Med Chem 28: 1917-25 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50025870
PNG
(CHEMBL57262 | N-(2-phenyl ethyl)benzamide difluoro...)
Show SMILES FB(F)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C15H14BF2NO/c17-16(18)14(11-12-7-3-1-4-8-12)19-15(20)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,19,20)
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650n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competetive inhibition of alpha-chymotrypsin


J Med Chem 28: 1917-25 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50025860
PNG
(CHEMBL292664 | N-(2-phenyl ethyl)benzamide boronic...)
Show SMILES OB(O)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C15H16BNO3/c18-15(13-9-5-2-6-10-13)17-14(16(19)20)11-12-7-3-1-4-8-12/h1-10,14,19-20H,11H2,(H,17,18)
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650n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competetive inhibition of alpha-chymotrypsin


J Med Chem 28: 1917-25 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50025868
PNG
(2-Amino-N-(2-phenyl ethyl)propanamide difluorobora...)
Show SMILES CC(N)C(=O)NC(Cc1ccccc1)B(F)F
Show InChI InChI=1S/C11H15BF2N2O/c1-8(15)11(17)16-10(12(13)14)7-9-5-3-2-4-6-9/h2-6,8,10H,7,15H2,1H3,(H,16,17)
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1.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competetive inhibition of alpha-chymotrypsin


J Med Chem 28: 1917-25 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50025865
PNG
(CHEMBL292593 | N-[1R-(2-phenyl ethyl)]acetamide di...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)B(F)F
Show InChI InChI=1S/C10H12BF2NO/c1-8(15)14-10(11(12)13)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,15)/t10-/m0/s1
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1.70E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competetive inhibition of alpha-chymotrypsin


J Med Chem 28: 1917-25 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50025874
PNG
(2-Amino-N-benzylpropanamide difluoroborane | CHEMB...)
Show SMILES CC(N)C(=O)NC(B(F)F)c1ccccc1
Show InChI InChI=1S/C10H13BF2N2O/c1-7(14)10(16)15-9(11(12)13)8-5-3-2-4-6-8/h2-7,9H,14H2,1H3,(H,15,16)
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2.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competetive inhibition of alpha-chymotrypsin


J Med Chem 28: 1917-25 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50025862
PNG
(CHEMBL58706 | N-[1R-(2-phenyl ethyl)]acetamide bor...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)B(O)O
Show InChI InChI=1S/C10H14BNO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,14-15H,7H2,1H3,(H,12,13)/t10-/m0/s1
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2.10E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competetive inhibition of alpha-chymotrypsin


J Med Chem 28: 1917-25 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50284625
PNG
((3R,4S)-3-Benzyl-4-bromomethyl-oxetan-2-one | CHEM...)
Show SMILES BrC[C@H]1OC(=O)[C@@H]1Cc1ccccc1
Show InChI InChI=1S/C11H11BrO2/c12-7-10-9(11(13)14-10)6-8-4-2-1-3-5-8/h1-5,9-10H,6-7H2/t9-,10-/m1/s1
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Article
2.55E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of Alpha-chymotrypsin was determined by competitive substrate assay method


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


(Homo sapiens)
BDBM50133629
PNG
(2,3-Dioxo-2,3-dihydro-indole-1-carboxylic acid ben...)
Show SMILES O=C(OCc1ccccc1)N1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C16H11NO4/c18-14-12-8-4-5-9-13(12)17(15(14)19)16(20)21-10-11-6-2-1-3-7-11/h1-9H,10H2
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3.80E+3n/an/an/an/a 0.000948 253n/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of the compound against Alpha-chymotrypsin inhibitor was determined


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


(Homo sapiens)
BDBM50025861
PNG
(CHEMBL56829 | N-benzylbenzamide difluoroborane)
Show SMILES FB(F)C(NC(=O)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C14H12BF2NO/c16-15(17)13(11-7-3-1-4-8-11)18-14(19)12-9-5-2-6-10-12/h1-10,13H,(H,18,19)
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5.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competetive inhibition of alpha-chymotrypsin


J Med Chem 28: 1917-25 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50025859
PNG
(CHEMBL61146 | N-(2-phenyl ethyl)acetamide boronic ...)
Show SMILES CC(=O)NC(Cc1ccccc1)B(O)O
Show InChI InChI=1S/C10H14BNO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10,14-15H,7H2,1H3,(H,12,13)
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6.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competetive inhibition of alpha-chymotrypsin


J Med Chem 28: 1917-25 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50025863
PNG
(2-Amino-N-[(1R)-benzyl]propanamide difluoroborane ...)
Show SMILES CC(N)C(=O)N[C@H](B(F)F)c1ccccc1
Show InChI InChI=1S/C10H13BF2N2O/c1-7(14)10(16)15-9(11(12)13)8-5-3-2-4-6-8/h2-7,9H,14H2,1H3,(H,15,16)/t7?,9-/m0/s1
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6.50E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competetive inhibition of alpha-chymotrypsin


J Med Chem 28: 1917-25 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50025871
PNG
(CHEMBL430767 | N-(2-phenyl ethyl)acetamide difluor...)
Show SMILES CC(=O)NC(Cc1ccccc1)B(F)F
Show InChI InChI=1S/C10H12BF2NO/c1-8(15)14-10(11(12)13)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,15)
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7.40E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Competetive inhibition of alpha-chymotrypsin


J Med Chem 28: 1917-25 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50175075
PNG
((S,Z)-4-hydroxybutyl 2-cyano-3-(2-methylbenzofuran...)
Show SMILES Cc1cc2cc(ccc2o1)N=C(N[C@H]1CCCCN(CC(=O)N2CCCC2)C1=O)C(C#N)C(=O)OCCCCO
Show InChI InChI=1S/C29H37N5O6/c1-20-16-21-17-22(9-10-25(21)40-20)31-27(23(18-30)29(38)39-15-7-6-14-35)32-24-8-2-3-13-34(28(24)37)19-26(36)33-11-4-5-12-33/h9-10,16-17,23-24,35H,2-8,11-15,19H2,1H3,(H,31,32)/t23?,24-/m0/s1
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PubMed
9.42E+3n/an/an/an/an/an/an/an/a



Bristol-Myers Squibb Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to chymotrypsin


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


(Homo sapiens)
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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>1.70E+4n/an/an/an/an/an/an/an/a



Pharmaceutical Research Institute

Curated by ChEMBL


Assay Description
Tested in vitro for inhibition of human Chymotrypsinogen


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


(Homo sapiens)
BDBM12657
PNG
(1-[3-(Aminomethyl)phenyl]-N-[3-fluoro-2-(methylsul...)
Show SMILES CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(nn2-c2cccc(CN)c2)C(F)(F)F)c(F)c1
Show InChI InChI=1S/C25H20F4N4O3S/c1-37(35,36)22-8-3-2-7-18(22)16-9-10-20(19(26)12-16)31-24(34)21-13-23(25(27,28)29)32-33(21)17-6-4-5-15(11-17)14-30/h2-13H,14,30H2,1H3,(H,31,34)
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>1.70E+4n/an/an/an/an/an/an/an/a



DuPont Pharmaceuticals Company

Curated by ChEMBL


Assay Description
In vitro activity against human Chymotrypsinogen B1


J Med Chem 44: 566-78 (2001)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50126635
PNG
(3-[3-({[(Z)-amino(imino)methyl]amino}oxy)ethoxy]-5...)
Show SMILES Cc1cc(OCCCONC(N)=N)cc(OS(=O)(=O)c2ccccc2S(C)(=O)=O)c1
Show InChI InChI=1S/C18H23N3O7S2/c1-13-10-14(26-8-5-9-27-21-18(19)20)12-15(11-13)28-30(24,25)17-7-4-3-6-16(17)29(2,22)23/h3-4,6-7,10-12H,5,8-9H2,1-2H3,(H4,19,20,21)
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>2.20E+4n/an/an/an/an/an/an/an/a



3-Dimensional Pharmaceuticals, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibitory activity of the compound was tested against serine protease Chymotrypsin


Bioorg Med Chem Lett 13: 1495-8 (2003)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50287589
PNG
((S)-3-Acetylamino-2,2-difluoro-4-phenyl-butyric ac...)
Show SMILES COC(=O)C(F)(F)[C@H](Cc1ccccc1)NC(C)=O
Show InChI InChI=1S/C13H15F2NO3/c1-9(17)16-11(13(14,15)12(18)19-2)8-10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,16,17)/t11-/m0/s1
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3.40E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibitory activity of the compound toward alpha-chymotrypsin (5 nM concentration) at a pH of 7.8 by progress curve method.


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


(Homo sapiens)
BDBM50152755
PNG
(2-((S)-2-{(S)-3-Methoxy-2-[(pyrazine-2-carbonyl)-a...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)OC)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O7/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(3,4)5)39-29(43)24(18(2)47-6)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t18?,19?,21?,22?,24-,25-,27+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity towards human Chymotrypsinogen


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


(Homo sapiens)
BDBM50152748
PNG
((S)-2-((S)-2-{(S)-2-Cyclohexyl-2-[(pyrazine-2-carb...)
Show SMILES CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)CC
Show InChI InChI=1S/C37H57N7O6/c1-7-13-26(30(45)35(49)40-22(3)8-2)41-34(48)29-25-17-12-16-24(25)21-44(29)36(50)31(37(4,5)6)43-33(47)28(23-14-10-9-11-15-23)42-32(46)27-20-38-18-19-39-27/h18-20,22-26,28-29,31H,7-17,21H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t22-,24?,25?,26?,28+,29+,31-/m1/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity towards human Chymotrypsinogen


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


(Homo sapiens)
BDBM50152752
PNG
((S)-2-((S)-2-{(S)-3,3-Dimethyl-2-[(pyrazine-2-carb...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C34H51N7O6/c1-8-10-22(25(42)30(45)37-20-13-14-20)38-29(44)24-21-12-9-11-19(21)18-41(24)32(47)27(34(5,6)7)40-31(46)26(33(2,3)4)39-28(43)23-17-35-15-16-36-23/h15-17,19-22,24,26-27H,8-14,18H2,1-7H3,(H,37,45)(H,38,44)(H,39,43)(H,40,46)/t19?,21?,22?,24-,26+,27+/m0/s1
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Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity towards human Chymotrypsinogen


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


(Homo sapiens)
BDBM50152753
PNG
((S)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[(pyrazi...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)[C@@H](C)CC)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C34H51N7O6/c1-7-10-23(27(42)32(46)37-21-13-14-21)38-31(45)26-22-12-9-11-20(22)18-41(26)33(47)28(34(4,5)6)40-30(44)25(19(3)8-2)39-29(43)24-17-35-15-16-36-24/h15-17,19-23,25-26,28H,7-14,18H2,1-6H3,(H,37,46)(H,38,45)(H,39,43)(H,40,44)/t19?,20?,22?,23?,25-,26-,28+/m0/s1
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>5.00E+4n/an/an/an/an/an/an/an/a



Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity towards human Chymotrypsinogen


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


(Homo sapiens)
BDBM50152751
PNG
(2-((S)-2-{(S)-2-Cyclohexyl-2-[((R)-pyrazine-2-carb...)
Show SMILES CCCC(NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
Show InChI InChI=1S/C41H57N7O6/c1-6-14-30(34(49)39(53)44-25(2)26-15-9-7-10-16-26)45-38(52)33-29-20-13-19-28(29)24-48(33)40(54)35(41(3,4)5)47-37(51)32(27-17-11-8-12-18-27)46-36(50)31-23-42-21-22-43-31/h7,9-10,15-16,21-23,25,27-30,32-33,35H,6,8,11-14,17-20,24H2,1-5H3,(H,44,53)(H,45,52)(H,46,50)(H,47,51)/t25-,28?,29?,30?,32+,33+,35-/m1/s1
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Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity towards human Chymotrypsinogen


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


(Homo sapiens)
BDBM50152750
PNG
(2-((S)-2-{(S)-2-Cyclohexyl-2-[(pyrazine-2-carbonyl...)
Show SMILES CC(C)(C)[C@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(=O)N1CC2CCCC2[C@H]1C(=O)NC(CC(F)F)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C35H49F2N7O6/c1-35(2,3)29(43-31(47)26(19-8-5-4-6-9-19)42-30(46)24-17-38-14-15-39-24)34(50)44-18-20-10-7-11-22(20)27(44)32(48)41-23(16-25(36)37)28(45)33(49)40-21-12-13-21/h14-15,17,19-23,25-27,29H,4-13,16,18H2,1-3H3,(H,40,49)(H,41,48)(H,42,46)(H,43,47)/t20?,22?,23?,26-,27-,29+/m0/s1
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Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity towards human Chymotrypsinogen


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


(Homo sapiens)
BDBM50152754
PNG
(2-((S)-2-{(S)-2-Cyclohexyl-2-[(pyrazine-2-carbonyl...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C2CCCC2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C36H53N7O6/c1-5-10-25(29(44)34(48)39-23-15-16-23)40-33(47)28-24-14-9-13-22(24)20-43(28)35(49)30(36(2,3)4)42-32(46)27(21-11-7-6-8-12-21)41-31(45)26-19-37-17-18-38-26/h17-19,21-25,27-28,30H,5-16,20H2,1-4H3,(H,39,48)(H,40,47)(H,41,45)(H,42,46)/t22?,24?,25?,27-,28-,30+/m0/s1
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Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity towards human Chymotrypsinogen


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


(Homo sapiens)
BDBM50137733
PNG
((1S,5S,6R)-2-((S)-3,3-Dimethyl-2-{(S)-3-methyl-2-[...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C33H49N7O6/c1-7-9-22(26(41)31(45)36-20-12-13-20)37-30(44)25-21-11-8-10-19(21)17-40(25)32(46)27(33(4,5)6)39-29(43)24(18(2)3)38-28(42)23-16-34-14-15-35-23/h14-16,18-22,24-25,27H,7-13,17H2,1-6H3,(H,36,45)(H,37,44)(H,38,42)(H,39,43)/t19-,21-,22-,24-,25-,27+/m0/s1
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Lilly Research Laboratory

Curated by ChEMBL


Assay Description
Binding affinity towards human Chymotrypsinogen


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


(Homo sapiens)
BDBM50024093
PNG
(6-Iodomethylene-5-phenyl-tetrahydro-pyran-2-one | ...)
Show SMILES I\C=C1\OC(=O)CCC1c1ccccc1
Show InChI InChI=1S/C12H11IO2/c13-8-11-10(6-7-12(14)15-11)9-4-2-1-3-5-9/h1-5,8,10H,6-7H2/b11-8+
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5.50E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Binding constant of the compound alpha-chymotrypsin was determined by competitive inhibition assay with BTEE as substrate


J Med Chem 29: 230-8 (1986)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50076819
PNG
(4-((S)-1-Hydroxymethyl-2-phenyl-ethylamino)-pyridi...)
Show SMILES Nc1ccc(cc1)[C@H](NS(=O)(=O)c1cnccc1N[C@H](CO)Cc1ccccc1)C(=O)N1CCC(CCF)CC1
Show InChI InChI=1S/C29H36FN5O4S/c30-14-10-21-12-16-35(17-13-21)29(37)28(23-6-8-24(31)9-7-23)34-40(38,39)27-19-32-15-11-26(27)33-25(20-36)18-22-4-2-1-3-5-22/h1-9,11,15,19,21,25,28,34,36H,10,12-14,16-18,20,31H2,(H,32,33)/t25-,28-/m0/s1
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1.15E+5n/an/an/an/an/an/an/an/a



Novartis Horsham Research Centre

Curated by ChEMBL


Assay Description
Binding affinity of the compound was evaluated against against human chymotrypsin


Bioorg Med Chem Lett 9: 1103-8 (1999)

More data for this
Ligand-Target Pair
Beta-chymotrypsin


(Homo sapiens)
BDBM50410995
PNG
(CHEMBL536972)
Show SMILES NCCCC[C@H](NC(=O)c1ccc(F)c(F)c1)C(=O)c1noc(Cc2ccc(OCCc3ccc(Cl)c(Cl)c3)cc2)n1
Show InChI InChI=1S/C30H28Cl2F2N4O4/c31-22-10-6-19(15-23(22)32)12-14-41-21-8-4-18(5-9-21)16-27-37-29(38-42-27)28(39)26(3-1-2-13-35)36-30(40)20-7-11-24(33)25(34)17-20/h4-11,15,17,26H,1-3,12-14,16,35H2,(H,36,40)/t26-/m0/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin


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


(Homo sapiens)
BDBM50187800
PNG
((S)-ethyl 1-(5-(4-phenethoxybenzyl)-1,2,4-oxadiazo...)
Show SMILES CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1
Show InChI InChI=1S/C26H32N4O5/c1-2-33-26(32)28-22(10-6-7-16-27)24(31)25-29-23(35-30-25)18-20-11-13-21(14-12-20)34-17-15-19-8-4-3-5-9-19/h3-5,8-9,11-14,22H,2,6-7,10,15-18,27H2,1H3,(H,28,32)/t22-/m0/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Binding affinity to chymotrypsin


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


(Homo sapiens)
BDBM50187800
PNG
((S)-ethyl 1-(5-(4-phenethoxybenzyl)-1,2,4-oxadiazo...)
Show SMILES CCOC(=O)N[C@@H](CCCCN)C(=O)c1noc(Cc2ccc(OCCc3ccccc3)cc2)n1
Show InChI InChI=1S/C26H32N4O5/c1-2-33-26(32)28-22(10-6-7-16-27)24(31)25-29-23(35-30-25)18-20-11-13-21(14-12-20)34-17-15-19-8-4-3-5-9-19/h3-5,8-9,11-14,22H,2,6-7,10,15-18,27H2,1H3,(H,28,32)/t22-/m0/s1
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>1.50E+5n/an/an/an/an/an/an/an/a



Celera Genomics

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin


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


(Homo sapiens)
BDBM50403613
PNG
(CHEMBL175648)
Show SMILES COC(=O)CN1CC(Cc2ccccc2)(NC(=O)c2ccccc2)C1=O
Show InChI InChI=1S/C20H20N2O4/c1-26-17(23)13-22-14-20(19(22)25,12-15-8-4-2-5-9-15)21-18(24)16-10-6-3-7-11-16/h2-11H,12-14H2,1H3,(H,21,24)
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3.00E+5n/an/an/an/an/an/an/an/a


TBA

Assay Description
Compound was tested for inhibition of alpha-chymotrypsin serine protease to produce one-half maximal enzyme activity.


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


(Homo sapiens)
BDBM50287590
PNG
(CHEMBL291936 | N-((S)-1-Benzyl-2,2-difluoro-but-3-...)
Show SMILES CC(=O)N[C@@H](Cc1ccccc1)C(F)(F)C=C
Show InChI InChI=1S/C13H15F2NO/c1-3-13(14,15)12(16-10(2)17)9-11-7-5-4-6-8-11/h3-8,12H,1,9H2,2H3,(H,16,17)/t12-/m0/s1
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4.60E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibitory activity of the compound toward alpha-chymotrypsin (5 nM concentration) at a pH of 7.8 by progress curve method.


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


(Homo sapiens)
BDBM50288336
PNG
(1-Benzoyl-pyrrolidine-2-carboxylic acid ((S)-1-(R)...)
Show SMILES O=C(N[C@@H](Cc1ccccc1)[C@@H]1CO1)C1CCCN1C(=O)c1ccccc1
Show InChI InChI=1S/C22H24N2O3/c25-21(23-18(20-15-27-20)14-16-8-3-1-4-9-16)19-12-7-13-24(19)22(26)17-10-5-2-6-11-17/h1-6,8-11,18-20H,7,12-15H2,(H,23,25)/t18-,19?,20-/m0/s1
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8.20E+5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibitory activity against alpha-chymotrypsin


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


(Homo sapiens)
BDBM50284351
PNG
(2,3-Dioxo-2,3-dihydro-indole-1-carboxylic acid ter...)
Show SMILES CC(C)(C)OC(=O)N1C(=O)C(=O)c2ccccc12
Show InChI InChI=1S/C13H13NO4/c1-13(2,3)18-12(17)14-9-7-5-4-6-8(9)10(15)11(14)16/h4-7H,1-3H3
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>2.00E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition constant of the compound against Alpha-chymotrypsin inhibitor was determined


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


(Homo sapiens)
BDBM50287591
PNG
((S)-3-Acetylamino-2-fluoro-4-phenyl-butyric acid m...)
Show SMILES COC(=O)C(F)[C@H](Cc1ccccc1)NC(C)=O
Show InChI InChI=1S/C13H16FNO3/c1-9(16)15-11(12(14)13(17)18-2)8-10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3,(H,15,16)/t11-,12?/m0/s1
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6.44E+6n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibitory activity of the compound toward alpha-chymotrypsin (5 nM concentration) at a pH of 7.8 by progress curve method.


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


(Homo sapiens)
BDBM50287591
PNG
((S)-3-Acetylamino-2-fluoro-4-phenyl-butyric acid m...)
Show SMILES COC(=O)C(F)[C@H](Cc1ccccc1)NC(C)=O
Show InChI InChI=1S/C13H16FNO3/c1-9(16)15-11(12(14)13(17)18-2)8-10-6-4-3-5-7-10/h3-7,11-12H,8H2,1-2H3,(H,15,16)/t11-,12?/m0/s1
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1.91E+7n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Reversible inhibitory activity of the compound toward alpha-chymotrypsin (5 nM concentration) at a pH of 7.8 by progress curve method.


Citation and Details
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)


Bioorg Med Chem Lett 9: 413-8 (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)


Bioorg Med Chem Lett 9: 413-8 (1999)

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


Citation and Details
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)


Bioorg Med Chem Lett 9: 413-8 (1999)

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)


Bioorg Med Chem Lett 9: 413-8 (1999)

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


Citation and Details
More data for this
Ligand-Target Pair
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