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Compile Data Set for Download or QSAR

Found 11 hits of ph data with Target = '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
Chymotrypsin


(Homo sapiens (human))
BDBM93333
PNG
(Met-33)
Show SMILES CCn1c2ccccc2c2cc(\C=C\c3ccc4ccccc4[n+]3C)ccc12
Show InChI InChI=1S/C26H23N2/c1-3-28-25-11-7-5-9-22(25)23-18-19(13-17-26(23)28)12-15-21-16-14-20-8-4-6-10-24(20)27(21)2/h4-18H,3H2,1-2H3/q+1
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n/an/an/a 1.10E+5n/an/an/a7.4n/a



New York University



Assay Description
Fluorescence titration using alpha-chymotrypsin.


J Comb Chem 10: 460-5


Article DOI: 10.1021/cc700189b
BindingDB Entry DOI: 10.7270/Q2V123CN
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (human))
BDBM93337
PNG
(Sul-49)
Show SMILES [O-]S(=O)(=O)CCCC[n+]1c(\C=C\c2c([nH]c3ccccc23)-c2ccccc2)ccc2ccccc12
Show InChI InChI=1S/C29H26N2O3S/c32-35(33,34)21-9-8-20-31-24(17-16-22-10-4-7-15-28(22)31)18-19-26-25-13-5-6-14-27(25)30-29(26)23-11-2-1-3-12-23/h1-7,10-19H,8-9,20-21H2,(H,32,33,34)
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n/an/an/a 1.90E+5n/an/an/a7.4n/a



New York University



Assay Description
Fluorescence titration using alpha-chymotrypsin.


J Comb Chem 10: 460-5


Article DOI: 10.1021/cc700189b
BindingDB Entry DOI: 10.7270/Q2V123CN
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (human))
BDBM93336
PNG
(Met-49)
Show SMILES C[n+]1c(\C=C\c2c([nH]c3ccccc23)-c2ccccc2)ccc2ccccc12
Show InChI InChI=1S/C26H20N2/c1-28-21(16-15-19-9-5-8-14-25(19)28)17-18-23-22-12-6-7-13-24(22)27-26(23)20-10-3-2-4-11-20/h2-18H,1H3/p+1
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n/an/an/a 4.10E+4n/an/an/a7.4n/a



New York University



Assay Description
Fluorescence titration using alpha-chymotrypsin.


J Comb Chem 10: 460-5


Article DOI: 10.1021/cc700189b
BindingDB Entry DOI: 10.7270/Q2V123CN
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (human))
BDBM93335
PNG
(QN-49)
Show SMILES NCCNC(=O)CCCCC[n+]1c(\C=C\c2c([nH]c3ccccc23)-c2ccccc2)ccc2ccccc12
Show InChI InChI=1S/C33H34N4O/c34-22-23-35-32(38)17-5-2-10-24-37-27(19-18-25-11-6-9-16-31(25)37)20-21-29-28-14-7-8-15-30(28)36-33(29)26-12-3-1-4-13-26/h1,3-4,6-9,11-16,18-21H,2,5,10,17,22-24,34H2,(H,35,38)/p+1
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n/an/an/a 2.24E+4n/an/an/a7.4n/a



New York University



Assay Description
Fluorescence titration using alpha-chymotrypsin.


J Comb Chem 10: 460-5


Article DOI: 10.1021/cc700189b
BindingDB Entry DOI: 10.7270/Q2V123CN
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (human))
BDBM93332
PNG
(QN-33)
Show SMILES CCn1c2ccccc2c2cc(\C=C\c3ccc4ccccc4[n+]3CCCCCC(=O)NCCN)ccc12
Show InChI InChI=1S/C33H36N4O/c1-2-36-31-13-8-6-11-28(31)29-24-25(16-20-32(29)36)15-18-27-19-17-26-10-5-7-12-30(26)37(27)23-9-3-4-14-33(38)35-22-21-34/h5-8,10-13,15-20,24H,2-4,9,14,21-23,34H2,1H3/p+1
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n/an/an/a 2.53E+4n/an/an/a7.4n/a



New York University



Assay Description
Fluorescence titration using alpha-chymotrypsin.


J Comb Chem 10: 460-5


Article DOI: 10.1021/cc700189b
BindingDB Entry DOI: 10.7270/Q2V123CN
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (human))
BDBM93338
PNG
(Neu-49)
Show SMILES C(=C/c1ccc2ccccc2n1)\c1c([nH]c2ccccc12)-c1ccccc1
Show InChI InChI=1S/C25H18N2/c1-2-9-19(10-3-1)25-22(21-11-5-7-13-24(21)27-25)17-16-20-15-14-18-8-4-6-12-23(18)26-20/h1-17,27H/b17-16+
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n/an/an/a>5.00E+5n/an/an/a7.4n/a



New York University



Assay Description
Fluorescence titration using alpha-chymotrypsin.


J Comb Chem 10: 460-5


Article DOI: 10.1021/cc700189b
BindingDB Entry DOI: 10.7270/Q2V123CN
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (human))
BDBM93334
PNG
(Sul-33)
Show SMILES CCn1c2ccccc2c2cc(\C=C\c3ccc4ccccc4[n+]3CCCCS([O-])(=O)=O)ccc12
Show InChI InChI=1S/C29H28N2O3S/c1-2-30-28-12-6-4-10-25(28)26-21-22(14-18-29(26)30)13-16-24-17-15-23-9-3-5-11-27(23)31(24)19-7-8-20-35(32,33)34/h3-6,9-18,21H,2,7-8,19-20H2,1H3
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n/an/an/a 3.51E+5n/an/an/a7.4n/a



New York University



Assay Description
Fluorescence titration using alpha-chymotrypsin.


J Comb Chem 10: 460-5


Article DOI: 10.1021/cc700189b
BindingDB Entry DOI: 10.7270/Q2V123CN
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (human))
BDBM87059
PNG
(CHEMBL247767 | Chymostatin)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(O)=O)C1CCNC(N)=N1)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C31H41N7O6/c1-19(2)15-24(27(40)34-22(18-39)16-20-9-5-3-6-10-20)35-28(41)26(23-13-14-33-30(32)36-23)38-31(44)37-25(29(42)43)17-21-11-7-4-8-12-21/h3-12,18-19,22-26H,13-17H2,1-2H3,(H,34,40)(H,35,41)(H,42,43)(H3,32,33,36)(H2,37,38,44)/t22-,23?,24-,25-,26-/m0/s1
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Article
PubMed
8.24E+3 -29.0n/an/an/an/an/a7.625



University of Karachi



Assay Description
Chymotrypsin inhibitory activity of compunds was perfomred by the method of Cannel.


J Enzyme Inhib Med Chem 23: 400-5 (2008)


Article DOI: 10.1080/14756360701584653
BindingDB Entry DOI: 10.7270/Q2JS9P23
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (human))
BDBM87058
PNG
(Lignan, 3 | MLS000034632 | N-tert-Butyl-N-(tert-bu...)
Show SMILES CC(C)(C)NC(=O)CN(C(=O)CCN1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C22H35N3O2/c1-21(2,3)23-19(26)16-25(22(4,5)6)20(27)13-15-24-14-9-11-17-10-7-8-12-18(17)24/h7-8,10,12H,9,11,13-16H2,1-6H3,(H,23,26)
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PubMed
3.18E+4 -25.7n/an/an/an/an/a7.625



University of Karachi



Assay Description
Chymotrypsin inhibitory activity of compunds was perfomred by the method of Cannel.


J Enzyme Inhib Med Chem 23: 400-5 (2008)


Article DOI: 10.1080/14756360701584653
BindingDB Entry DOI: 10.7270/Q2JS9P23
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (human))
BDBM87060
PNG
(Lignan, 4 | MLS001138823 | N-(4-methylcyclohexyl)-...)
Show SMILES CC1CCC(CC1)NC(=O)c1cccc(c1)S(=O)(=O)N1CCN(C)CC1
Show InChI InChI=1S/C19H29N3O3S/c1-15-6-8-17(9-7-15)20-19(23)16-4-3-5-18(14-16)26(24,25)22-12-10-21(2)11-13-22/h3-5,14-15,17H,6-13H2,1-2H3,(H,20,23)
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4.71E+4 -24.7n/an/an/an/an/a7.625



University of Karachi



Assay Description
Chymotrypsin inhibitory activity of compunds was perfomred by the method of Cannel.


J Enzyme Inhib Med Chem 23: 400-5 (2008)


Article DOI: 10.1080/14756360701584653
BindingDB Entry DOI: 10.7270/Q2JS9P23
More data for this
Ligand-Target Pair
Chymotrypsin


(Homo sapiens (human))
BDBM16127
PNG
(2,2 -methanediylbis(1H-benzimidazole-6-carboximida...)
Show SMILES NC(=N)c1ccc2nc(Cc3nc4ccc(cc4[nH]3)C(N)=N)[nH]c2c1
Show InChI InChI=1S/C17H16N8/c18-16(19)8-1-3-10-12(5-8)24-14(22-10)7-15-23-11-4-2-9(17(20)21)6-13(11)25-15/h1-6H,7H2,(H3,18,19)(H3,20,21)(H,22,24)(H,23,25)
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1.20E+5 -22.2n/an/an/an/an/a8.222



Arris



Assay Description
Enzymes were incubated with inhibitors at eight inhibitor concentrations bracketing the Ki, prepared by serial dilution along with control lacking th...


Nature 391: 608-12 (1998)


Article DOI: 10.1038/35422
BindingDB Entry DOI: 10.7270/Q29P2ZW9
More data for this
Ligand-Target Pair