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PubMed code 6406670

Compile data set for download or QSAR
Found 17 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
Pepsin A


(Porcine)		BDBM50027905
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES COC(=O)C(CC(C)C)NC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C28H52N4O7/c1-15(2)11-20(30-27(37)25(18(7)8)32-23(34)13-17(5)6)22(33)14-24(35)29-19(9)26(36)31-21(12-16(3)4)28(38)39-10/h15-22,25,33H,11-14H2,1-10H3,(H,29,35)(H,30,37)(H,31,36)(H,32,34)
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 1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time dependent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50027909
PNG
(2-(2-{3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-b...)
Show SMILES COC(=O)C(Cc1ccccc1)NC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C31H50N4O7/c1-18(2)14-23(33-30(40)28(20(5)6)35-26(37)15-19(3)4)25(36)17-27(38)32-21(7)29(39)34-24(31(41)42-8)16-22-12-10-9-11-13-22/h9-13,18-21,23-25,28,36H,14-17H2,1-8H3,(H,32,38)(H,33,40)(H,34,39)(H,35,37)
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 1.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time dependent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50027914
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C26H50N4O5/c1-15(2)10-11-27-25(34)19(9)28-23(33)14-21(31)20(12-16(3)4)29-26(35)24(18(7)8)30-22(32)13-17(5)6/h15-21,24,31H,10-14H2,1-9H3,(H,27,34)(H,28,33)(H,29,35)(H,30,32)
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 3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time dependent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50025509
PNG
(2-(3-Hydroxy-6-methyl-4-{3-methyl-2-[3-methyl-2-(3...)
Show SMILES COC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C |r|
Show InChI InChI=1S/C27H50N4O7/c1-14(2)11-19(20(32)13-22(34)28-18(9)27(37)38-10)29-25(35)24(17(7)8)31-26(36)23(16(5)6)30-21(33)12-15(3)4/h14-20,23-24,32H,11-13H2,1-10H3,(H,28,34)(H,29,35)(H,30,33)(H,31,36)/t18?,19?,20-,23-,24?/m1/s1
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 3.5n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time dependent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50027915
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)C(CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C29H56N4O5/c1-17(2)11-12-30-28(37)23(14-19(5)6)31-26(36)16-24(34)22(13-18(3)4)32-29(38)27(21(9)10)33-25(35)15-20(7)8/h17-24,27,34H,11-16H2,1-10H3,(H,30,37)(H,31,36)(H,32,38)(H,33,35)
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 4.60n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time dependent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50025517
PNG
(3-Hydroxy-6-methyl-4-{3-methyl-2-[3-methyl-2-(3-me...)
Show SMILES CCOC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(C)C |r|
Show InChI InChI=1S/C25H47N3O6/c1-10-34-21(31)13-19(29)18(11-14(2)3)26-24(32)23(17(8)9)28-25(33)22(16(6)7)27-20(30)12-15(4)5/h14-19,22-23,29H,10-13H2,1-9H3,(H,26,32)(H,27,30)(H,28,33)/t18?,19-,22-,23?/m1/s1
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 10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time independent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50027906
PNG
(3-Hydroxy-6-methyl-4-[4-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)CNC(=O)CC(C)C
Show InChI InChI=1S/C23H44N4O5/c1-14(2)8-9-24-23(32)17(7)26-21(30)12-19(28)18(10-15(3)4)27-22(31)13-25-20(29)11-16(5)6/h14-19,28H,8-13H2,1-7H3,(H,24,32)(H,25,29)(H,26,30)(H,27,31)
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 10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time independent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50027911
PNG
(3-Hydroxy-6-methyl-4-[4-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(CC(C)C)NC(=O)CC(C)C
Show InChI InChI=1S/C27H52N4O5/c1-16(2)10-11-28-26(35)20(9)29-25(34)15-23(32)21(12-17(3)4)31-27(36)22(13-18(5)6)30-24(33)14-19(7)8/h16-23,32H,10-15H2,1-9H3,(H,28,35)(H,29,34)(H,30,33)(H,31,36)
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 13n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time independent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50027912
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CC(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(O)CC(=O)NC(C)C(=O)NC(C)C
Show InChI InChI=1S/C24H46N4O5/c1-13(2)10-18(19(29)12-21(31)26-17(9)23(32)25-16(7)8)27-24(33)22(15(5)6)28-20(30)11-14(3)4/h13-19,22,29H,10-12H2,1-9H3,(H,25,32)(H,26,31)(H,27,33)(H,28,30)
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 20n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time dependent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50027910
PNG
(3-Hydroxy-4-[3-(4-hydroxy-phenyl)-2-(3-methyl-buty...)
Show SMILES CC(C)CCNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1ccc(O)cc1)NC(=O)CC(C)C
Show InChI InChI=1S/C30H50N4O6/c1-18(2)12-13-31-29(39)21(7)32-28(38)17-26(36)24(14-19(3)4)34-30(40)25(33-27(37)15-20(5)6)16-22-8-10-23(35)11-9-22/h8-11,18-21,24-26,35-36H,12-17H2,1-7H3,(H,31,39)(H,32,38)(H,33,37)(H,34,40)
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 21n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time independent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50027901
PNG
(3-Hydroxy-6-methyl-4-[4-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(C)NC(=O)CC(C)C
Show InChI InChI=1S/C24H46N4O5/c1-14(2)9-10-25-23(32)17(7)26-22(31)13-20(29)19(11-15(3)4)28-24(33)18(8)27-21(30)12-16(5)6/h14-20,29H,9-13H2,1-8H3,(H,25,32)(H,26,31)(H,27,30)(H,28,33)
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 30n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time dependent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50027904
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)CNC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C25H48N4O5/c1-15(2)9-10-26-23(33)14-27-21(31)13-20(30)19(11-16(3)4)28-25(34)24(18(7)8)29-22(32)12-17(5)6/h15-20,24,30H,9-14H2,1-8H3,(H,26,33)(H,27,31)(H,28,34)(H,29,32)
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 56n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time independent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50027902
PNG
((2-{3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-but...)
Show SMILES COC(=O)CNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C24H44N4O7/c1-13(2)9-17(27-24(34)22(15(5)6)28-19(30)10-14(3)4)18(29)11-20(31)26-16(7)23(33)25-12-21(32)35-8/h13-18,22,29H,9-12H2,1-8H3,(H,25,33)(H,26,31)(H,27,34)(H,28,30)
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 68n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time independent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50027907
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CNC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C22H42N4O5/c1-12(2)9-16(17(27)11-19(29)24-15(7)21(30)23-8)25-22(31)20(14(5)6)26-18(28)10-13(3)4/h12-17,20,27H,9-11H2,1-8H3,(H,23,30)(H,24,29)(H,25,31)(H,26,28)
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 140n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time independent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50027913
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CC(NC(=O)C(NC(=O)CC(C)C)C(C)C)C(O)CC(=O)NC(C)C
Show InChI InChI=1S/C21H41N3O4/c1-12(2)9-16(17(25)11-19(27)22-15(7)8)23-21(28)20(14(5)6)24-18(26)10-13(3)4/h12-17,20,25H,9-11H2,1-8H3,(H,22,27)(H,23,28)(H,24,26)
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 300n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time independent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50027916
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES COC(=O)C(C)NC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C22H41N3O6/c1-12(2)9-16(17(26)11-19(28)23-15(7)22(30)31-8)24-21(29)20(14(5)6)25-18(27)10-13(3)4/h12-17,20,26H,9-11H2,1-8H3,(H,23,28)(H,24,29)(H,25,27)
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 600n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time independent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50027908
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CCOC(=O)CC(O)C(CC(C)C)NC(=O)C(NC(=O)CC(C)C)C(C)C
Show InChI InChI=1S/C20H38N2O5/c1-8-27-18(25)11-16(23)15(9-12(2)3)21-20(26)19(14(6)7)22-17(24)10-13(4)5/h12-16,19,23H,8-11H2,1-7H3,(H,21,26)(H,22,24)
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 800n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Tested for time independent inhibition constant against porcine pepsin

J Med Chem 26: 904-10 (1983)


BindingDB Entry DOI: 10.7270/Q2057DX2
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%