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Compile Data Set for Download or QSAR

Found 39 hits Enz. Inhib. hit(s) with Target = 'Pepsin A' AND taxid = 9606   
Target
(Institution)
LigandTarget
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
Pepsinogen A5


(Homo sapiens)
BDBM50108795
PNG
(CHEMBL3143435 | {1-[1-(1-{1-Hydroxy-1-methyl-2-[1-...)
Show SMILES CC(C)CCNC(=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)OCCC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C33H63N5O7/c1-19(2)13-15-34-29(40)24(11)35-26(39)18-33(12,44)25(17-21(5)6)36-30(41)27(22(7)8)37-31(42)28(23(9)10)38-32(43)45-16-14-20(3)4/h19-25,27-28,44H,13-18H2,1-12H3,(H,34,40)(H,35,39)(H,36,41)(H,37,42)(H,38,43)/t24-,25-,27?,28?,33-/m0/s1
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0.100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Inhibition of pepsin


J Med Chem 45: 541-58 (2002)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50108798
PNG
(CHEMBL3143437 | {1-[1-(1-{1-Hydroxy-2-[1-(3-methyl...)
Show SMILES CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@@](C)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C32H61N5O7/c1-18(2)12-14-33-29(40)23(11)34-26(39)17-25(38)24(16-20(5)6)35-30(41)27(21(7)8)36-31(42)28(22(9)10)37-32(43)44-15-13-19(3)4/h18-25,27-28,38H,12-17H2,1-11H3,(H,33,40)(H,34,39)(H,35,41)(H,36,42)(H,37,43)/t23-,24-,25-,27?,28?/m0/s1
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1.5n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Inhibition of pepsin


J Med Chem 45: 541-58 (2002)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50008139
PNG
(2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...)
Show SMILES FC(F)(C(=O)NCCN1CCOCC1)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C35H52F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-30,41H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-/m0/s1
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11n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045292
PNG
((S)-2-[(S)-2-(Morpholine-4-sulfonylamino)-3-phenyl...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C32H52N4O7S/c1-4-11-26(31(39)34-27(21-24-12-7-5-8-13-24)30(38)29(37)20-23(2)3)33-32(40)28(22-25-14-9-6-10-15-25)35-44(41,42)36-16-18-43-19-17-36/h4,6,9-10,14-15,23-24,26-30,35,37-38H,1,5,7-8,11-13,16-22H2,2-3H3,(H,33,40)(H,34,39)/t26-,27-,28-,29-,30+/m0/s1
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13n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045285
PNG
(2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...)
Show SMILES O[C@@H](C[C@H](O)C1SCCCS1)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N4O7S3/c1-2-10-26(34-32(41)28(22-25-13-7-4-8-14-25)36-47(42,43)37-15-17-44-18-16-37)31(40)35-27(21-24-11-5-3-6-12-24)29(38)23-30(39)33-45-19-9-20-46-33/h2,4,7-8,13-14,24,26-30,33,36,38-39H,1,3,5-6,9-12,15-23H2,(H,34,41)(H,35,40)/t26-,27-,28-,29-,30-/m0/s1
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16n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045290
PNG
(2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...)
Show SMILES CC[C@H](C)CNC(=O)C(F)(F)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C34H51F2N5O7S/c1-4-12-27(38-32(44)29(22-26-15-10-7-11-16-26)40-49(46,47)41-17-19-48-20-18-41)31(43)39-28(21-25-13-8-6-9-14-25)30(42)34(35,36)33(45)37-23-24(3)5-2/h4,7,10-11,15-16,24-25,27-29,40H,1,5-6,8-9,12-14,17-23H2,2-3H3,(H,37,45)(H,38,44)(H,39,43)/t24-,27-,28-,29-/m0/s1
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24n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045284
PNG
(2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...)
Show SMILES CC[C@H](C)CNC(=O)C(F)(F)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C34H53F2N5O7S/c1-4-12-27(38-32(44)29(22-26-15-10-7-11-16-26)40-49(46,47)41-17-19-48-20-18-41)31(43)39-28(21-25-13-8-6-9-14-25)30(42)34(35,36)33(45)37-23-24(3)5-2/h4,7,10-11,15-16,24-25,27-30,40,42H,1,5-6,8-9,12-14,17-23H2,2-3H3,(H,37,45)(H,38,44)(H,39,43)/t24-,27-,28-,29-,30+/m0/s1
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27n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045281
PNG
(2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...)
Show SMILES CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C32H52N4O7S/c1-4-11-26(31(39)34-27(20-24-12-7-5-8-13-24)30(38)22-29(37)23(2)3)33-32(40)28(21-25-14-9-6-10-15-25)35-44(41,42)36-16-18-43-19-17-36/h4,6,9-10,14-15,23-24,26-30,35,37-38H,1,5,7-8,11-13,16-22H2,2-3H3,(H,33,40)(H,34,39)/t26-,27-,28-,29-,30-/m0/s1
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57n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045283
PNG
(2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...)
Show SMILES CC[C@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C31H50N4O7S/c1-3-11-26(30(38)33-27(29(37)22-25(36)4-2)20-23-12-7-5-8-13-23)32-31(39)28(21-24-14-9-6-10-15-24)34-43(40,41)35-16-18-42-19-17-35/h3,6,9-10,14-15,23,25-29,34,36-37H,1,4-5,7-8,11-13,16-22H2,2H3,(H,32,39)(H,33,38)/t25-,26-,27-,28-,29-/m0/s1
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69n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045282
PNG
(2-[2-(Morpholine-4-sulfonylamino)-3-phenyl-propion...)
Show SMILES CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C31H50N4O7S/c1-3-11-26(30(38)33-27(29(37)22-25(36)4-2)20-23-12-7-5-8-13-23)32-31(39)28(21-24-14-9-6-10-15-24)34-43(40,41)35-16-18-42-19-17-35/h3,6,9-10,14-15,23,25-29,34,36-37H,1,4-5,7-8,11-13,16-22H2,2H3,(H,32,39)(H,33,38)/t25-,26+,27+,28+,29+/m1/s1
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77n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045288
PNG
(CHEMBL329220 | N-(1-Cyclohexylmethyl-2,4-dihydroxy...)
Show SMILES CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(=O)OC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C31H50N4O9S/c1-3-24(36)20-28(37)25(18-22-10-6-4-7-11-22)32-30(39)26(21-29(38)43-2)33-31(40)27(19-23-12-8-5-9-13-23)34-45(41,42)35-14-16-44-17-15-35/h5,8-9,12-13,22,24-28,34,36-37H,3-4,6-7,10-11,14-21H2,1-2H3,(H,32,39)(H,33,40)/t24-,25+,26+,27+,28+/m1/s1
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185n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045287
PNG
(CHEMBL88526 | N-[Allylsulfanyl-(1-cyclohexylmethyl...)
Show SMILES CC[C@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)C(NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)SCC=C
Show InChI InChI=1S/C31H50N4O7S2/c1-3-19-43-31(30(39)32-26(28(37)22-25(36)4-2)20-23-11-7-5-8-12-23)33-29(38)27(21-24-13-9-6-10-14-24)34-44(40,41)35-15-17-42-18-16-35/h3,6,9-10,13-14,23,25-28,31,34,36-37H,1,4-5,7-8,11-12,15-22H2,2H3,(H,32,39)(H,33,38)/t25-,26-,27-,28-,31?/m0/s1
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516n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50108794
PNG
(CHEMBL3143436 | {1-[1-(1-{1-Hydroxy-1-methyl-2-[1-...)
Show SMILES CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@](C)(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCCC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C33H63N5O7/c1-19(2)13-15-34-29(40)24(11)35-26(39)18-33(12,44)25(17-21(5)6)36-30(41)27(22(7)8)37-31(42)28(23(9)10)38-32(43)45-16-14-20(3)4/h19-25,27-28,44H,13-18H2,1-12H3,(H,34,40)(H,35,39)(H,36,41)(H,37,42)(H,38,43)/t24-,25-,27?,28?,33+/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Inhibition of pepsin


J Med Chem 45: 541-58 (2002)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045291
PNG
(CHEMBL88340 | i2-[2-(Morpholine-4-sulfonylamino)-3...)
Show SMILES O[C@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC=C)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1)C(F)(F)C(=O)NCCN1CCOCC1
Show InChI InChI=1S/C35H54F2N6O8S/c1-2-9-28(39-33(46)30(25-27-12-7-4-8-13-27)41-52(48,49)43-18-22-51-23-19-43)32(45)40-29(24-26-10-5-3-6-11-26)31(44)35(36,37)34(47)38-14-15-42-16-20-50-21-17-42/h2,4,7-8,12-13,26,28-31,41,44H,1,3,5-6,9-11,14-25H2,(H,38,47)(H,39,46)(H,40,45)/t28-,29-,30-,31+/m0/s1
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1.24E+3n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
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)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
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)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045293
PNG
(CHEMBL90683 | N-[(1-Cyclohexylmethyl-2,4-dihydroxy...)
Show SMILES CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C28H46N4O7S/c1-2-23(33)19-26(34)24(17-21-9-5-3-6-10-21)30-27(35)20-29-28(36)25(18-22-11-7-4-8-12-22)31-40(37,38)32-13-15-39-16-14-32/h4,7-8,11-12,21,23-26,31,33-34H,2-3,5-6,9-10,13-20H2,1H3,(H,29,36)(H,30,35)/t23-,24+,25+,26+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045280
PNG
(CHEMBL88654 | N-[2-(5-Amino-thiophen-3-yl)-1-(1-cy...)
Show SMILES CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)c1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H51N5O7S2/c1-2-26(39)21-30(40)27(17-23-9-5-3-6-10-23)35-32(41)28(19-25-20-31(34)46-22-25)36-33(42)29(18-24-11-7-4-8-12-24)37-47(43,44)38-13-15-45-16-14-38/h4,7-8,11-12,20,22-23,26-30,37,39-40H,2-3,5-6,9-10,13-19,21,34H2,1H3,(H,35,41)(H,36,42)/t26-,27+,28+,29+,30+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045289
PNG
(6-(3-Methyl-thioureido)-2-[2-(morpholine-4-sulfony...)
Show SMILES CC[C@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CCCCNC(=S)NC)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C34H58N6O7S2/c1-3-27(41)24-31(42)29(22-25-12-6-4-7-13-25)38-32(43)28(16-10-11-17-36-34(48)35-2)37-33(44)30(23-26-14-8-5-9-15-26)39-49(45,46)40-18-20-47-21-19-40/h5,8-9,14-15,25,27-31,39,41-42H,3-4,6-7,10-13,16-24H2,1-2H3,(H,37,44)(H,38,43)(H2,35,36,48)/t27-,28-,29-,30-,31-/m0/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045286
PNG
(CHEMBL314858 | N-[1-(1-Cyclohexylmethyl-2,4-dihydr...)
Show SMILES CC[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C32H50N6O7S/c1-2-26(39)20-30(40)27(17-23-9-5-3-6-10-23)35-31(41)28(19-25-21-33-22-34-25)36-32(42)29(18-24-11-7-4-8-12-24)37-46(43,44)38-13-15-45-16-14-38/h4,7-8,11-12,21-23,26-30,37,39-40H,2-3,5-6,9-10,13-20H2,1H3,(H,33,34)(H,35,41)(H,36,42)/t26-,27+,28+,29+,30+/m1/s1
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>1.00E+4n/an/an/an/an/an/an/an/a



University of Florida

Curated by ChEMBL


Assay Description
Binding affinity against human pepsin


J Med Chem 36: 2614-20 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50022510
PNG
(Boc-Phe-His-Leu-CF3-Ile-Amp | CHEMBL154795)
Show SMILES CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C40H54F2N8O7/c1-8-25(4)32(36(54)45-22-27-16-12-13-17-44-27)50-37(55)40(41,42)33(51)29(18-24(2)3)47-35(53)31(20-28-21-43-23-46-28)48-34(52)30(19-26-14-10-9-11-15-26)49-38(56)57-39(5,6)7/h9-17,21,23-25,29-32H,8,18-20,22H2,1-7H3,(H,43,46)(H,45,54)(H,47,53)(H,48,52)(H,49,56)(H,50,55)/t25-,29?,30-,31-,32-/m0/s1
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n/an/a 4.20n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human pepsin at pH 2.0


J Med Chem 31: 625-9 (1988)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50022510
PNG
(Boc-Phe-His-Leu-CF3-Ile-Amp | CHEMBL154795)
Show SMILES CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C40H54F2N8O7/c1-8-25(4)32(36(54)45-22-27-16-12-13-17-44-27)50-37(55)40(41,42)33(51)29(18-24(2)3)47-35(53)31(20-28-21-43-23-46-28)48-34(52)30(19-26-14-10-9-11-15-26)49-38(56)57-39(5,6)7/h9-17,21,23-25,29-32H,8,18-20,22H2,1-7H3,(H,43,46)(H,45,54)(H,47,53)(H,48,52)(H,49,56)(H,50,55)/t25-,29?,30-,31-,32-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of human pepsin at pH 3.1


J Med Chem 31: 625-9 (1988)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM912
PNG
((3S,4S)-3-hydroxy-4-[(2S)-2-[(3S,4S)-3-hydroxy-6-m...)
Show SMILES CC(C)C[C@H](NC(=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)[C@@H](O)CC(O)=O
Show InChI InChI=1S/C34H63N5O9/c1-17(2)12-23(37-33(47)31(21(9)10)39-34(48)30(20(7)8)38-27(42)14-19(5)6)25(40)15-28(43)35-22(11)32(46)36-24(13-18(3)4)26(41)16-29(44)45/h17-26,30-31,40-41H,12-16H2,1-11H3,(H,35,43)(H,36,46)(H,37,47)(H,38,42)(H,39,48)(H,44,45)/t22-,23-,24-,25-,26-,30-,31-/m0/s1
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n/an/a 59n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)


Citation and Details
More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50064908
PNG
(CHEMBL77353 | {1-[1-((S)-2-Hydroxy-1-propyl-octylc...)
Show SMILES CCCCCCC(O)[C@H](CCC)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C26H51N3O5/c1-10-12-13-14-16-20(30)19(15-11-2)27-23(31)21(17(3)4)28-24(32)22(18(5)6)29-25(33)34-26(7,8)9/h17-22,30H,10-16H2,1-9H3,(H,27,31)(H,28,32)(H,29,33)/t19-,20?,21?,22?/m0/s1
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n/an/a 700n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)


Citation and Details
More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50064905
PNG
(CHEMBL305815 | {1-[1-((S)-2-Hydroxy-1-isobutyl-dec...)
Show SMILES CCCCCCCCC(O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C29H57N3O5/c1-11-12-13-14-15-16-17-23(33)22(18-19(2)3)30-26(34)24(20(4)5)31-27(35)25(21(6)7)32-28(36)37-29(8,9)10/h19-25,33H,11-18H2,1-10H3,(H,30,34)(H,31,35)(H,32,36)/t22-,23?,24?,25?/m0/s1
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n/an/a 790n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)


Citation and Details
More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50064912
PNG
(CHEMBL77718 | {1-[1-((S)-2-Hydroxy-1-isobutyl-octy...)
Show SMILES CCCCCCC(O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C27H53N3O5/c1-11-12-13-14-15-21(31)20(16-17(2)3)28-24(32)22(18(4)5)29-25(33)23(19(6)7)30-26(34)35-27(8,9)10/h17-23,31H,11-16H2,1-10H3,(H,28,32)(H,29,33)(H,30,34)/t20-,21?,22?,23?/m0/s1
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n/an/a 830n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)


Citation and Details
More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50064909
PNG
(CHEMBL78088 | {1-[1-((S)-2-Hydroxy-1-propyl-hexylc...)
Show SMILES CCCCC(O)[C@H](CCC)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C24H47N3O5/c1-10-12-14-18(28)17(13-11-2)25-21(29)19(15(3)4)26-22(30)20(16(5)6)27-23(31)32-24(7,8)9/h15-20,28H,10-14H2,1-9H3,(H,25,29)(H,26,30)(H,27,31)/t17-,18?,19?,20?/m0/s1
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n/an/a 910n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)


Citation and Details
More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50064911
PNG
(CHEMBL75352 | {1-[1-((S)-2-Hydroxy-1-propyl-decylc...)
Show SMILES CCCCCCCCC(O)[C@H](CCC)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C28H55N3O5/c1-10-12-13-14-15-16-18-22(32)21(17-11-2)29-25(33)23(19(3)4)30-26(34)24(20(5)6)31-27(35)36-28(7,8)9/h19-24,32H,10-18H2,1-9H3,(H,29,33)(H,30,34)(H,31,35)/t21-,22?,23?,24?/m0/s1
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n/an/a 1.07E+3n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)


Citation and Details
More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50064910
PNG
(CHEMBL80715 | {1-[1-((S)-2-Hydroxy-1-isobutyl-hexy...)
Show SMILES CCCCC(O)[C@H](CC(C)C)NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C25H49N3O5/c1-11-12-13-19(29)18(14-15(2)3)26-22(30)20(16(4)5)27-23(31)21(17(6)7)28-24(32)33-25(8,9)10/h15-21,29H,11-14H2,1-10H3,(H,26,30)(H,27,31)(H,28,32)/t18-,19?,20?,21?/m0/s1
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n/an/a 1.24E+3n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)


Citation and Details
More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50004778
PNG
(3-[18-(2-Carboxy-ethyl)-8,13-bis-(1,2-diacetoxy-et...)
Show SMILES Cc1c(CCC(O)=O)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c4C(COC(=O)C1=CC1)OC(=O)C1=CC1)c(C)c3CCC(O)=O
Show InChI InChI=1S/C50H46N4O12/c1-23-31(13-15-43(55)56)37-20-38-32(14-16-44(57)58)24(2)34(52-38)18-39-46(42(66-50(62)30-11-12-30)22-64-48(60)28-7-8-28)26(4)36(54-39)19-40-45(25(3)35(53-40)17-33(23)51-37)41(65-49(61)29-9-10-29)21-63-47(59)27-5-6-27/h5,7,9,11,17-20,41-42,53-54H,6,8,10,12-16,21-22H2,1-4H3,(H,55,56)(H,57,58)/b33-17-,34-18-,35-17-,36-19-,37-20-,38-20-,39-18-,40-19-
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n/an/a 4.00E+3n/an/an/an/an/an/a



University of California

Curated by ChEMBL


Assay Description
Inhibitory concentration against pepsin


J Med Chem 35: 3426-8 (1992)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50066260
PNG
(CHEMBL3400435)
Show SMILES COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]1CNC[C@H]1NCc1ccc2ccccc2c1)C(C)C
Show InChI InChI=1/C31H41N3O4/c1-22(2)34(31(35)26-12-13-29(37-4)30(17-26)38-15-7-14-36-3)21-27-19-32-20-28(27)33-18-23-10-11-24-8-5-6-9-25(24)16-23/h5-6,8-13,16-17,22,27-28,32-33H,7,14-15,18-21H2,1-4H3/t27-,28+/s2
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n/an/a>1.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of human pepsin A


Citation and Details
More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50064906
PNG
(CHEMBL309041 | {1-[1-((S)-1-sec-Butyl-2-hydroxy-de...)
Show SMILES CCCCCCCCC(O)[C@@H](NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)CC
Show InChI InChI=1S/C29H57N3O5/c1-11-13-14-15-16-17-18-22(33)25(21(7)12-2)31-26(34)23(19(3)4)30-27(35)24(20(5)6)32-28(36)37-29(8,9)10/h19-25,33H,11-18H2,1-10H3,(H,30,35)(H,31,34)(H,32,36)/t21?,22?,23?,24?,25-/m0/s1
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n/an/a 1.50E+4n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)


Citation and Details
More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50064907
PNG
(CHEMBL73965 | {1-[1-((S)-1-sec-Butyl-2-hydroxy-oct...)
Show SMILES CCCCCCC(O)[C@@H](NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)CC
Show InChI InChI=1S/C27H53N3O5/c1-11-13-14-15-16-20(31)23(19(7)12-2)29-24(32)21(17(3)4)28-25(33)22(18(5)6)30-26(34)35-27(8,9)10/h17-23,31H,11-16H2,1-10H3,(H,28,33)(H,29,32)(H,30,34)/t19?,20?,21?,22?,23-/m0/s1
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n/an/a 2.70E+4n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)


Citation and Details
More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50065660
PNG
(CHEMBL3403995)
Show SMILES COCCCOc1cc(ccc1OC)C(=O)N(C[C@@H]1CNC[C@H]1OC(=O)NCc1ccccc1)C(C)C
Show InChI InChI=1/C28H39N3O6/c1-20(2)31(27(32)22-11-12-24(35-4)25(15-22)36-14-8-13-34-3)19-23-17-29-18-26(23)37-28(33)30-16-21-9-6-5-7-10-21/h5-7,9-12,15,20,23,26,29H,8,13-14,16-19H2,1-4H3,(H,30,33)/t23-,26+/s2
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Pharma AG

Curated by ChEMBL


Assay Description
Inhibition of pepsin A (unknown origin)


Citation and Details
More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM98678
PNG
(US8497286, 154)
Show SMILES CCOC[C@@H](CC(C)C)NC(=O)[C@@H]1CNC[C@@H]([C@@H]1O)C(=O)N(C1CC1)c1ccc(cn1)C(C)C
Show InChI InChI=1S/C26H42N4O4/c1-6-34-15-19(11-16(2)3)29-25(32)21-13-27-14-22(24(21)31)26(33)30(20-8-9-20)23-10-7-18(12-28-23)17(4)5/h7,10,12,16-17,19-22,24,27,31H,6,8-9,11,13-15H2,1-5H3,(H,29,32)/t19-,21-,22+,24-/m1/s1
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n/an/a>3.00E+4n/an/an/an/an/an/a



Novartis Institutes for BioMedical Research

Curated by ChEMBL


Assay Description
Inhibition of human recombinant pepsinogen A expressed in Escherichia coli using fluorescence-quenched Dabcyl-E-R-Nle-F-L-S-F-P-EDANS substrate by fl...


Citation and Details
More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50369360
PNG
(CHEMBL1790562)
Show SMILES CCCCC(O)[C@@H](NC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C(C)C)[C@H](C)CC
Show InChI InChI=1S/C25H49N3O5/c1-11-13-14-18(29)21(17(7)12-2)27-22(30)19(15(3)4)26-23(31)20(16(5)6)28-24(32)33-25(8,9)10/h15-21,29H,11-14H2,1-10H3,(H,26,31)(H,27,30)(H,28,32)/t17-,18?,19?,20?,21+/m1/s1
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n/an/a 3.30E+4n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry

Curated by ChEMBL


Assay Description
Inhibitory activity against pepsin as oxidation of o-phenylenediamine by Horse radish peroxidase (Pepsin sensitive)


Citation and Details
More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50045683
PNG
(4-(4-Amino-piperidin-1-yl)-2-benzyl-N-[1-(1-cycloh...)
Show SMILES NC1CCN(CC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CCc1ccccn1
Show InChI InChI=1S/C39H55N7O5/c40-30-16-19-46(20-17-30)36(48)23-29(21-27-9-3-1-4-10-27)38(50)45-34(24-32-25-41-26-43-32)39(51)44-33(22-28-11-5-2-6-12-28)37(49)35(47)15-14-31-13-7-8-18-42-31/h1,3-4,7-10,13,18,25-26,28-30,33-35,37,47,49H,2,5-6,11-12,14-17,19-24,40H2,(H,41,43)(H,44,51)(H,45,50)/t29-,33+,34+,35+,37-/m1/s1
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n/an/a>1.00E+5n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Selectivity against human pepsin


J Med Chem 36: 2788-800 (1993)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50006844
PNG
((S)-N-[(S)-2-(2-Amino-thiazol-4-yl)-1-((1S,2R,3S)-...)
Show SMILES CC(C)C[C@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1csc(N)n1)NC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C33H52N6O7S2/c1-22(2)17-29(40)30(41)26(18-23-9-5-3-6-10-23)36-31(42)27(20-25-21-47-33(34)35-25)37-32(43)28(19-24-11-7-4-8-12-24)38-48(44,45)39-13-15-46-16-14-39/h4,7-8,11-12,21-23,26-30,38,40-41H,3,5-6,9-10,13-20H2,1-2H3,(H2,34,35)(H,36,42)(H,37,43)/t26-,27-,28-,29-,30+/m0/s1
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n/an/a 2.02E+5n/an/an/an/an/an/a



Parke-Davis Pharmaceutical Research Division of Warner-Lambert Co.

Curated by ChEMBL


Assay Description
Inhibitory activity against pepsin.


J Med Chem 35: 2562-72 (1992)

More data for this
Ligand-Target Pair
Pepsinogen A5


(Homo sapiens)
BDBM50008520
PNG
(2-Benzyl-N-[1-(1-cyclohexylmethyl-2,3,4,5,6-pentah...)
Show SMILES CC(C)(C)S(=O)(=O)CC(Cc1ccccc1)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Show InChI InChI=1S/C33H52N4O9S/c1-33(2,3)47(45,46)19-23(14-21-10-6-4-7-11-21)31(43)37-26(16-24-17-34-20-35-24)32(44)36-25(15-22-12-8-5-9-13-22)28(40)30(42)29(41)27(39)18-38/h4,6-7,10-11,17,20,22-23,25-30,38-42H,5,8-9,12-16,18-19H2,1-3H3,(H,34,35)(H,36,44)(H,37,43)/t23?,25-,26?,27+,28+,29+,30+/m0/s1
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n/an/a>1.00E+6n/an/an/an/an/an/a



Hoechst AG

Curated by ChEMBL


Assay Description
Inhibition of pepsin


J Med Chem 35: 559-67 (1992)

More data for this
Ligand-Target Pair