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PubMed code 2187995

Compile data set for download or QSAR
Found 12 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
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50014065
PNG
(2-Benzoylamino-3-[4-(3-oxiranyl-propoxy)-phenyl]-p...)
Show SMILES CCOC(=O)[C@H](Cc1ccc(OCCCC2CO2)cc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C23H27NO5/c1-2-27-23(26)21(24-22(25)18-7-4-3-5-8-18)15-17-10-12-19(13-11-17)28-14-6-9-20-16-29-20/h3-5,7-8,10-13,20-21H,2,6,9,14-16H2,1H3,(H,24,25)/t20?,21-/m0/s1
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 1.40E+3n/an/an/an/an/an/an/an/a



State University

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-chymotrypsin

J Med Chem 33: 1620-34 (1990)


BindingDB Entry DOI: 10.7270/Q2HT2N96
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50014070
PNG
(CHEMBL44182 | N-[1-(4-Nitro-phenylcarbamoyl)-2-(4-...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)[C@H](Cc2ccc(OCC3CO3)cc2)NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H23N3O6/c29-24(18-4-2-1-3-5-18)27-23(25(30)26-19-8-10-20(11-9-19)28(31)32)14-17-6-12-21(13-7-17)33-15-22-16-34-22/h1-13,22-23H,14-16H2,(H,26,30)(H,27,29)/t22?,23-/m0/s1
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 3.30E+3n/an/an/an/an/an/an/an/a



State University

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-chymotrypsin

J Med Chem 33: 1620-34 (1990)


BindingDB Entry DOI: 10.7270/Q2HT2N96
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50014069
PNG
(2-Benzoylamino-3-[4-(2-oxiranyl-ethoxy)-phenyl]-pr...)
Show SMILES CCOC(=O)[C@H](Cc1ccc(OCCC2CO2)cc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C22H25NO5/c1-2-26-22(25)20(23-21(24)17-6-4-3-5-7-17)14-16-8-10-18(11-9-16)27-13-12-19-15-28-19/h3-11,19-20H,2,12-15H2,1H3,(H,23,24)/t19?,20-/m0/s1
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 1.38E+4n/an/an/an/an/an/an/an/a



State University

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-chymotrypsin

J Med Chem 33: 1620-34 (1990)


BindingDB Entry DOI: 10.7270/Q2HT2N96
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50014067
PNG
(CHEMBL290047 | N-{1-(4-Nitro-phenylcarbamoyl)-2-[4...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)[C@H](Cc2ccc(OCCC3CO3)cc2)NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C26H25N3O6/c30-25(19-4-2-1-3-5-19)28-24(26(31)27-20-8-10-21(11-9-20)29(32)33)16-18-6-12-22(13-7-18)34-15-14-23-17-35-23/h1-13,23-24H,14-17H2,(H,27,31)(H,28,30)/t23?,24-/m0/s1
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 1.38E+4n/an/an/an/an/an/an/an/a



State University

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-chymotrypsin

J Med Chem 33: 1620-34 (1990)


BindingDB Entry DOI: 10.7270/Q2HT2N96
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50014065
PNG
(2-Benzoylamino-3-[4-(3-oxiranyl-propoxy)-phenyl]-p...)
Show SMILES CCOC(=O)[C@H](Cc1ccc(OCCCC2CO2)cc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C23H27NO5/c1-2-27-23(26)21(24-22(25)18-7-4-3-5-8-18)15-17-10-12-19(13-11-17)28-14-6-9-20-16-29-20/h3-5,7-8,10-13,20-21H,2,6,9,14-16H2,1H3,(H,24,25)/t20?,21-/m0/s1
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 3.50E+4n/an/an/an/an/an/an/an/a



State University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-chymotrypsin

J Med Chem 33: 1620-34 (1990)


BindingDB Entry DOI: 10.7270/Q2HT2N96
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50014069
PNG
(2-Benzoylamino-3-[4-(2-oxiranyl-ethoxy)-phenyl]-pr...)
Show SMILES CCOC(=O)[C@H](Cc1ccc(OCCC2CO2)cc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C22H25NO5/c1-2-26-22(25)20(23-21(24)17-6-4-3-5-7-17)14-16-8-10-18(11-9-16)27-13-12-19-15-28-19/h3-11,19-20H,2,12-15H2,1H3,(H,23,24)/t19?,20-/m0/s1
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 5.70E+4n/an/an/an/an/an/an/an/a



State University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-chymotrypsin

J Med Chem 33: 1620-34 (1990)


BindingDB Entry DOI: 10.7270/Q2HT2N96
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50014067
PNG
(CHEMBL290047 | N-{1-(4-Nitro-phenylcarbamoyl)-2-[4...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)[C@H](Cc2ccc(OCCC3CO3)cc2)NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C26H25N3O6/c30-25(19-4-2-1-3-5-19)28-24(26(31)27-20-8-10-21(11-9-20)29(32)33)16-18-6-12-22(13-7-18)34-15-14-23-17-35-23/h1-13,23-24H,14-17H2,(H,27,31)(H,28,30)/t23?,24-/m0/s1
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 5.90E+4n/an/an/an/an/an/an/an/a



State University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-chymotrypsin

J Med Chem 33: 1620-34 (1990)


BindingDB Entry DOI: 10.7270/Q2HT2N96
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50014070
PNG
(CHEMBL44182 | N-[1-(4-Nitro-phenylcarbamoyl)-2-(4-...)
Show SMILES [O-][N+](=O)c1ccc(NC(=O)[C@H](Cc2ccc(OCC3CO3)cc2)NC(=O)c2ccccc2)cc1
Show InChI InChI=1S/C25H23N3O6/c29-24(18-4-2-1-3-5-18)27-23(25(30)26-19-8-10-20(11-9-19)28(31)32)14-17-6-12-21(13-7-17)33-15-22-16-34-22/h1-13,22-23H,14-16H2,(H,26,30)(H,27,29)/t22?,23-/m0/s1
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 6.60E+4n/an/an/an/an/an/an/an/a



State University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-chymotrypsin

J Med Chem 33: 1620-34 (1990)


BindingDB Entry DOI: 10.7270/Q2HT2N96
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50014066
PNG
(2-Acetylamino-3-(4-oxiranylmethoxy-phenyl)-propion...)
Show SMILES CCOC(=O)[C@H](Cc1ccc(OCC2CO2)cc1)NC(C)=O
Show InChI InChI=1S/C16H21NO5/c1-3-20-16(19)15(17-11(2)18)8-12-4-6-13(7-5-12)21-9-14-10-22-14/h4-7,14-15H,3,8-10H2,1-2H3,(H,17,18)/t14?,15-/m0/s1
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 2.00E+5n/an/an/an/an/an/an/an/a



State University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against subtilisin

J Med Chem 33: 1620-34 (1990)


BindingDB Entry DOI: 10.7270/Q2HT2N96
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50014068
PNG
(2-Benzoylamino-3-(4-oxiranylmethoxy-phenyl)-propio...)
Show SMILES CCOC(=O)[C@H](Cc1ccc(OCC2CO2)cc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C21H23NO5/c1-2-25-21(24)19(22-20(23)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)26-13-18-14-27-18/h3-11,18-19H,2,12-14H2,1H3,(H,22,23)/t18?,19-/m0/s1
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 3.80E+5n/an/an/an/an/an/an/an/a



State University

Curated by ChEMBL


Assay Description
Inhibitory activity against alpha-chymotrypsin

J Med Chem 33: 1620-34 (1990)


BindingDB Entry DOI: 10.7270/Q2HT2N96
More data for this
Ligand-Target Pair
Chymotrypsinogen A


(Bos taurus (bovine))		BDBM50014068
PNG
(2-Benzoylamino-3-(4-oxiranylmethoxy-phenyl)-propio...)
Show SMILES CCOC(=O)[C@H](Cc1ccc(OCC2CO2)cc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C21H23NO5/c1-2-25-21(24)19(22-20(23)16-6-4-3-5-7-16)12-15-8-10-17(11-9-15)26-13-18-14-27-18/h3-11,18-19H,2,12-14H2,1H3,(H,22,23)/t18?,19-/m0/s1
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 3.80E+5n/an/an/an/an/an/an/an/a



State University

Curated by ChEMBL


Assay Description
Inhibitory activity of the compound was tested against alpha-chymotrypsin

J Med Chem 33: 1620-34 (1990)


BindingDB Entry DOI: 10.7270/Q2HT2N96
More data for this
Ligand-Target Pair
Proprotein convertase subtilisin/kexin type 9


(Homo sapiens (Human))		BDBM50014066
PNG
(2-Acetylamino-3-(4-oxiranylmethoxy-phenyl)-propion...)
Show SMILES CCOC(=O)[C@H](Cc1ccc(OCC2CO2)cc1)NC(C)=O
Show InChI InChI=1S/C16H21NO5/c1-3-20-16(19)15(17-11(2)18)8-12-4-6-13(7-5-12)21-9-14-10-22-14/h4-7,14-15H,3,8-10H2,1-2H3,(H,17,18)/t14?,15-/m0/s1
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n/an/an/an/an/a 3.50E+3n/an/an/a



State University

Curated by ChEMBL


Assay Description
Inhibitory activity against subtilisin

J Med Chem 33: 1620-34 (1990)


BindingDB Entry DOI: 10.7270/Q2HT2N96
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%