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PubMed code 6767029

Compile data set for download or QSAR
Found 14 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)		BDBM50028313
PNG
(3-Hydroxy-6-methyl-4-{3-methyl-2-[3-methyl-2-(3-me...)
Show SMILES CC(C)CC(NC(=O)[C@@H](C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CO
Show InChI InChI=1S/C33H63N5O8/c1-17(2)12-23(25(40)15-28(43)34-22(11)31(44)35-24(13-18(3)4)26(41)16-39)36-32(45)30(21(9)10)38-33(46)29(20(7)8)37-27(42)14-19(5)6/h17-26,29-30,39-41H,12-16H2,1-11H3,(H,34,43)(H,35,44)(H,36,45)(H,37,42)(H,38,46)/t22-,23?,24?,25+,26+,29-,30-/m1/s1
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 0.0457n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe

J Med Chem 23: 27-33 (1980)


BindingDB Entry DOI: 10.7270/Q24T6HCJ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50028314
PNG
(CHEMBL325506 | N-(3-{1-Hydroxy-2-[1-(3-methyl-buty...)
Show SMILES CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)NC(C(=O)[C@H](NC(=O)CC(C)C)C(C)C)c1ccccc1
Show InChI InChI=1S/C28H46N4O5/c1-17(2)13-14-29-28(37)20(7)30-23(34)16-24(35)32-26(21-11-9-8-10-12-21)27(36)25(19(5)6)31-22(33)15-18(3)4/h8-12,17-20,24-26,32,35H,13-16H2,1-7H3,(H,29,37)(H,30,34)(H,31,33)/t20-,24-,25+,26?/m0/s1
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 0.900n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe

J Med Chem 23: 27-33 (1980)


BindingDB Entry DOI: 10.7270/Q24T6HCJ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50028312
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)[C@H](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)/t19-,20?,21-,24+/m0/s1
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 1.10n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe

J Med Chem 23: 27-33 (1980)


BindingDB Entry DOI: 10.7270/Q24T6HCJ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50028311
PNG
(3-Hydroxy-6-methyl-4-(3-methyl-butyrylamino)-hepta...)
Show SMILES CC(C)CCNC(=O)[C@@H](C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)CC(C)C
Show InChI InChI=1S/C21H41N3O4/c1-13(2)8-9-22-21(28)16(7)23-20(27)12-18(25)17(10-14(3)4)24-19(26)11-15(5)6/h13-18,25H,8-12H2,1-7H3,(H,22,28)(H,23,27)(H,24,26)/t16-,17?,18+/m1/s1
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 350n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe

J Med Chem 23: 27-33 (1980)


BindingDB Entry DOI: 10.7270/Q24T6HCJ
More data for this
Ligand-Target Pair
Pepsin A-5


(Homo sapiens (Human))		BDBM50028318
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@H](O)C(CC(C)C)NC(=O)[C@H](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)/t19-,20?,21+,24+/m0/s1
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 3.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Pepsin inhibition using synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe

J Med Chem 23: 27-33 (1980)


BindingDB Entry DOI: 10.7270/Q24T6HCJ
More data for this
Ligand-Target Pair
Pepsin A-5


(Homo sapiens (Human))		BDBM50028315
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)[C@H](C)NC(=O)CC(O)[C@@H](CC(C)C)NC(=O)[C@H](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)/t19-,20+,21?,24+/m0/s1
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>6.00E+3n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Pepsin inhibition using synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe

J Med Chem 23: 27-33 (1980)


BindingDB Entry DOI: 10.7270/Q24T6HCJ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50028316
PNG
(4-Acetyl-3-hydroxy-6-methyl-heptanoic acid [1-(3-m...)
Show SMILES CC(C)CCNC(=O)[C@@H](C)NC(=O)C[C@H](O)C(CC(C)C)C(C)=O
Show InChI InChI=1S/C18H34N2O4/c1-11(2)7-8-19-18(24)13(5)20-17(23)10-16(22)15(14(6)21)9-12(3)4/h11-13,15-16,22H,7-10H2,1-6H3,(H,19,24)(H,20,23)/t13-,15?,16+/m1/s1
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 3.00E+4n/an/an/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Pepsin inhibition was measured using the synthetic heptapeptide substrate Phe-Gly-His-Phe-(N02)-Phe-Ala- Phe-OMe

J Med Chem 23: 27-33 (1980)


BindingDB Entry DOI: 10.7270/Q24T6HCJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50028313
PNG
(3-Hydroxy-6-methyl-4-{3-methyl-2-[3-methyl-2-(3-me...)
Show SMILES CC(C)CC(NC(=O)[C@@H](C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CO
Show InChI InChI=1S/C33H63N5O8/c1-17(2)12-23(25(40)15-28(43)34-22(11)31(44)35-24(13-18(3)4)26(41)16-39)36-32(45)30(21(9)10)38-33(46)29(20(7)8)37-27(42)14-19(5)6/h17-26,29-30,39-41H,12-16H2,1-11H3,(H,34,43)(H,35,44)(H,36,45)(H,37,42)(H,38,46)/t22-,23?,24?,25+,26+,29-,30-/m1/s1
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n/an/a 320n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of renin was measured using hog kidney reninand the radiolabeled synthetic substrate, H-Ile-His-Pro-Phe-His-Leu-[14C]Leu-Val-Tyr-Ser-OH

J Med Chem 23: 27-33 (1980)


BindingDB Entry DOI: 10.7270/Q24T6HCJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50028314
PNG
(CHEMBL325506 | N-(3-{1-Hydroxy-2-[1-(3-methyl-buty...)
Show SMILES CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)NC(C(=O)[C@H](NC(=O)CC(C)C)C(C)C)c1ccccc1
Show InChI InChI=1S/C28H46N4O5/c1-17(2)13-14-29-28(37)20(7)30-23(34)16-24(35)32-26(21-11-9-8-10-12-21)27(36)25(19(5)6)31-22(33)15-18(3)4/h8-12,17-20,24-26,32,35H,13-16H2,1-7H3,(H,29,37)(H,30,34)(H,31,33)/t20-,24-,25+,26?/m0/s1
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n/an/a 1.40E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of renin was measured using hog kidney and the radiolabeled synthetic substrate, H-Ile-His-Pro-Phe-His-Leu-[14C]Leu-Val-Tyr-Ser-OH

J Med Chem 23: 27-33 (1980)


BindingDB Entry DOI: 10.7270/Q24T6HCJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50028312
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)[C@H](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)/t19-,20?,21-,24+/m0/s1
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n/an/a 1.40E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of renin was measured using hog kidney and the radiolabeled synthetic substrate, H-Ile-His-Pro-Phe-His-Leu-[14C]Leu-Val-Tyr-Ser-OH

J Med Chem 23: 27-33 (1980)


BindingDB Entry DOI: 10.7270/Q24T6HCJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50028316
PNG
(4-Acetyl-3-hydroxy-6-methyl-heptanoic acid [1-(3-m...)
Show SMILES CC(C)CCNC(=O)[C@@H](C)NC(=O)C[C@H](O)C(CC(C)C)C(C)=O
Show InChI InChI=1S/C18H34N2O4/c1-11(2)7-8-19-18(24)13(5)20-17(23)10-16(22)15(14(6)21)9-12(3)4/h11-13,15-16,22H,7-10H2,1-6H3,(H,19,24)(H,20,23)/t13-,15?,16+/m1/s1
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n/an/a>3.30E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of renin was measured using hog kidney reninand the radiolabeled synthetic substrate, H-Ile-His-Pro-Phe-His-Leu-[14C]Leu-Val-Tyr-Ser-OH

J Med Chem 23: 27-33 (1980)


BindingDB Entry DOI: 10.7270/Q24T6HCJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50028319
PNG
(3-Hydroxy-6-methyl-4-{3-methyl-2-[3-methyl-2-(3-me...)
Show SMILES CC(C)CC(NC(=O)[C@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(C)C)[C@@H](O)CC(N)=O
Show InChI InChI=1S/C23H44N4O5/c1-12(2)9-16(17(28)11-18(24)29)25-22(31)21(15(7)8)27-23(32)20(14(5)6)26-19(30)10-13(3)4/h12-17,20-21,28H,9-11H2,1-8H3,(H2,24,29)(H,25,31)(H,26,30)(H,27,32)/t16?,17-,20+,21+/m0/s1
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n/an/a>3.30E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of renin was measured using hog kidney and the radiolabeled synthetic substrate, H-Ile-His-Pro-Phe-His-Leu-[14C]Leu-Val-Tyr-Ser-OH

J Med Chem 23: 27-33 (1980)


BindingDB Entry DOI: 10.7270/Q24T6HCJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50028317
PNG
(3-Hydroxy-6-methyl-4-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](NC(=O)CC(C)C)C(C)C)C(O)CC(N)=O
Show InChI InChI=1S/C18H35N3O4/c1-10(2)7-13(14(22)9-15(19)23)20-18(25)17(12(5)6)21-16(24)8-11(3)4/h10-14,17,22H,7-9H2,1-6H3,(H2,19,23)(H,20,25)(H,21,24)/t13-,14?,17+/m0/s1
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n/an/a>3.30E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of renin was measured using hog kidney reninand the radiolabeled synthetic substrate, H-Ile-His-Pro-Phe-His-Leu-[14C]Leu-Val-Tyr-Ser-OH

J Med Chem 23: 27-33 (1980)


BindingDB Entry DOI: 10.7270/Q24T6HCJ
More data for this
Ligand-Target Pair
Renin


(Homo sapiens (Human))		BDBM50028311
PNG
(3-Hydroxy-6-methyl-4-(3-methyl-butyrylamino)-hepta...)
Show SMILES CC(C)CCNC(=O)[C@@H](C)NC(=O)C[C@H](O)C(CC(C)C)NC(=O)CC(C)C
Show InChI InChI=1S/C21H41N3O4/c1-13(2)8-9-22-21(28)16(7)23-20(27)12-18(25)17(10-14(3)4)24-19(26)11-15(5)6/h13-18,25H,8-12H2,1-7H3,(H,22,28)(H,23,27)(H,24,26)/t16-,17?,18+/m1/s1
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n/an/a>3.30E+5n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Inhibition of renin was measured using hog kidney reninand the radiolabeled synthetic substrate, H-Ile-His-Pro-Phe-His-Leu-[14C]Leu-Val-Tyr-Ser-OH

J Med Chem 23: 27-33 (1980)


BindingDB Entry DOI: 10.7270/Q24T6HCJ
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%