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PubMed code 18569346

Compile data set for download or QSAR
Found 3 hits of Enzyme Inhibition Constant Data   
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-C


(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 |c:30|
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-C


(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-C


(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 |(3.08,-7.7,;4.41,-6.93,;5.75,-7.7,;7.08,-6.93,;7.08,-5.39,;5.75,-4.62,;4.41,-5.39,;8.41,-4.62,;8.41,-3.08,;7.08,-2.31,;9.75,-2.31,;11.08,-3.08,;12.42,-2.31,;12.42,-.77,;11.08,,;9.75,-.77,;11.08,1.54,;12.62,1.54,;9.54,1.54,;11.08,3.08,;12.42,3.85,;12.42,5.39,;11.08,6.16,;11.08,7.7,;9.75,5.39,;9.75,3.85,)|
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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Article
PubMed
 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
* indicates data uncertainty>20%