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Compile Data Set for Download or QSAR

Found 151 hits of ic50 for UniProtKB: P00791   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kcal/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Pepsin A


(Porcine)		BDBM50022521
PNG
(Boc-Phe-His-Cha-CH2-S-Leu-NHCO(CH2)2C6H5 | CHEMBL3...)
Show SMILES CC(C)CC(NC(=O)CCc1ccccc1)SCC(O)C(CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C44H64N6O6S/c1-30(2)23-40(50-39(52)22-21-31-15-9-6-10-16-31)57-28-38(51)35(24-32-17-11-7-12-18-32)47-42(54)37(26-34-27-45-29-46-34)48-41(53)36(25-33-19-13-8-14-20-33)49-43(55)56-44(3,4)5/h6,8-10,13-16,19-20,27,29-30,32,35-38,40,51H,7,11-12,17-18,21-26,28H2,1-5H3,(H,45,46)(H,47,54)(H,48,53)(H,49,55)(H,50,52)/t35?,36-,37-,38?,40?/m0/s1
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n/an/a>1n/an/an/an/a1.9n/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of porcine pepsin at pH 1.9

J Med Chem 31: 625-9 (1988)


BindingDB Entry DOI: 10.7270/Q2B85742
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50022508
PNG
(Boc-Pro-Phe-NMe-His-Leu-OHCH2-Val-Ile-Amp | CHEMBL...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C(CC(O)C(CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(C)C)C(=O)NCc1ccccn1
Show InChI InChI=1S/C50H75N9O8/c1-11-33(6)43(47(64)53-29-35-20-15-16-22-52-35)57-44(61)37(32(4)5)27-42(60)38(24-31(2)3)55-46(63)41(26-36-28-51-30-54-36)58(10)48(65)39(25-34-18-13-12-14-19-34)56-45(62)40-21-17-23-59(40)49(66)67-50(7,8)9/h12-16,18-20,22,28,30-33,37-43,60H,11,17,21,23-27,29H2,1-10H3,(H,51,54)(H,53,64)(H,55,63)(H,56,62)(H,57,61)/t33-,37?,38?,39-,40-,41-,42?,43-/m0/s1
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n/an/a 6.80n/an/an/an/a2.0n/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of porcine pepsin at pH 2.0

J Med Chem 31: 625-9 (1988)


BindingDB Entry DOI: 10.7270/Q2B85742
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		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 |r|
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 7n/an/an/an/an/an/a



University of Arkansas

Curated by ChEMBL


Assay Description
Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.

J Med Chem 34: 2298-300 (1991)


BindingDB Entry DOI: 10.7270/Q28G8JPJ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		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 |r|
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 10n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
Compound was tested for inhibition of porcine pepsin

J Med Chem 29: 2080-7 (1986)


BindingDB Entry DOI: 10.7270/Q25X29G7
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		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 |r|
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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TBA

Curated by ChEMBL


Assay Description
Inhibition of porcine pepsin

J Med Chem 29: 2088-93 (1986)


BindingDB Entry DOI: 10.7270/Q2251JRT
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		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 |r|
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 10n/an/an/an/a2.0n/a



TBA

Curated by ChEMBL


Assay Description
Inhibitory activity was evaluated against pepsin using porcine pepsin (sigma), porcine hemoglobin (sigma) and 0.02 M KCl-HCl buffer (pH 2)

J Med Chem 28: 1553-5 (1985)


BindingDB Entry DOI: 10.7270/Q23B60QP
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50012626
PNG
(3-hydroxy-4-[2-methyl-1-[2-methyl-1-benzyloxycarbo...)
Show SMILES CCCCC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(O)=O
Show InChI InChI=1S/C26H41N3O7/c1-6-7-13-19(20(30)14-21(31)32)27-24(33)22(16(2)3)28-25(34)23(17(4)5)29-26(35)36-15-18-11-9-8-10-12-18/h8-12,16-17,19-20,22-23,30H,6-7,13-15H2,1-5H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t19?,20?,22-,23-/m0/s1
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University of Arkansas

Curated by ChEMBL


Assay Description
Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.

J Med Chem 34: 2298-300 (1991)


BindingDB Entry DOI: 10.7270/Q28G8JPJ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50022866
PNG
(4-[1-{3-[1-[1-(1-amino-1-methylpropylcarboxamido)-...)
Show SMILES CCC(C)(N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)NC(CC(C)C)C(O)CC(O)=O
Show InChI InChI=1S/C34H64N6O9/c1-12-34(11,35)33(49)40-29(20(8)9)32(48)39-28(19(6)7)31(47)38-22(13-17(2)3)24(41)15-26(43)36-21(10)30(46)37-23(14-18(4)5)25(42)16-27(44)45/h17-25,28-29,41-42H,12-16,35H2,1-11H3,(H,36,43)(H,37,46)(H,38,47)(H,39,48)(H,40,49)(H,44,45)/t21-,22?,23?,24?,25?,28-,29-,34?/m0/s1
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n/an/a 11n/an/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Inhibitory activity against porcine pepsin

J Med Chem 31: 284-95 (1988)


BindingDB Entry DOI: 10.7270/Q2S75FBX
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50022509
PNG
(Boc-Phe-Phe-Sta-Ala-Sta-OMe | CHEMBL3349390)
Show SMILES COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C43H65N5O10/c1-26(2)20-31(35(49)24-37(51)44-28(5)39(53)45-32(21-27(3)4)36(50)25-38(52)57-9)46-40(54)33(22-29-16-12-10-13-17-29)47-41(55)34(23-30-18-14-11-15-19-30)48-42(56)58-43(6,7)8/h10-19,26-28,31-36,49-50H,20-25H2,1-9H3,(H,44,51)(H,45,53)(H,46,54)(H,47,55)(H,48,56)/t28-,31?,32?,33-,34-,35?,36?/m0/s1
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n/an/a 14n/an/an/an/a2.0n/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of porcine pepsin at pH 2.0

J Med Chem 31: 625-9 (1988)


BindingDB Entry DOI: 10.7270/Q2B85742
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		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 |r|
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 18n/an/an/an/an/an/a



Kissei Pharmaceutical Company, Ltd.

Curated by ChEMBL


Assay Description
Tested for inhibition of pepsin from porcine

J Med Chem 33: 2707-14 (1990)


BindingDB Entry DOI: 10.7270/Q2N29XJZ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50421761
PNG
(CHEMBL2311113)
Show SMILES COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1)C(C)C
Show InChI InChI=1S/C42H63N5O10/c1-25(2)19-31(34(48)22-36(50)43-28(7)39(52)44-32(20-26(3)4)35(49)23-37(51)56-8)45-41(54)38(27(5)6)47-40(53)33(21-29-15-11-9-12-16-29)46-42(55)57-24-30-17-13-10-14-18-30/h9-18,25-28,31-35,38,48-49H,19-24H2,1-8H3,(H,43,50)(H,44,52)(H,45,54)(H,46,55)(H,47,53)/t28-,31-,32-,33-,34?,35?,38-/m0/s1
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n/an/a 60n/an/an/an/a2.0n/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of porcine pepsin at pH 2.0

J Med Chem 31: 625-9 (1988)


BindingDB Entry DOI: 10.7270/Q2B85742
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50022516
PNG
(Boc-Trp-Trp-Sta-Ala-Sta-OMe | CHEMBL3142766)
Show SMILES COC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C47H67N7O10/c1-26(2)18-35(39(55)22-41(57)50-28(5)43(59)51-36(19-27(3)4)40(56)23-42(58)63-9)52-44(60)37(20-29-24-48-33-16-12-10-14-31(29)33)53-45(61)38(54-46(62)64-47(6,7)8)21-30-25-49-34-17-13-11-15-32(30)34/h10-17,24-28,35-40,48-49,55-56H,18-23H2,1-9H3,(H,50,57)(H,51,59)(H,52,60)(H,53,61)(H,54,62)/t28-,35?,36?,37-,38-,39?,40?/m0/s1
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n/an/a 120n/an/an/an/a2.0n/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of porcine pepsin at pH 2.0

J Med Chem 31: 625-9 (1988)


BindingDB Entry DOI: 10.7270/Q2B85742
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50108796
PNG
(2-{4-[3-(4-Bromo-benzyloxy)-piperidin-4-yl]-phenox...)
Show SMILES Brc1ccc(CO[C@H]2CNCC[C@@H]2c2ccc(OCC(=O)c3ccc4ccccc4c3)cc2)cc1
Show InChI InChI=1S/C30H28BrNO3/c31-26-11-5-21(6-12-26)19-35-30-18-32-16-15-28(30)23-9-13-27(14-10-23)34-20-29(33)25-8-7-22-3-1-2-4-24(22)17-25/h1-14,17,28,30,32H,15-16,18-20H2/t28-,30+/m1/s1
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University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Inhibitory concentration against porcine pepsin

J Med Chem 45: 541-58 (2002)


BindingDB Entry DOI: 10.7270/Q2M9080M
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50012623
PNG
(3-hydroxy-6-methyl-4-[2-methyl-1-[2-methyl-1-benzy...)
Show SMILES CC(C)CC(NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C)C(O)CC(O)=O
Show InChI InChI=1S/C26H41N3O7/c1-15(2)12-19(20(30)13-21(31)32)27-24(33)22(16(3)4)28-25(34)23(17(5)6)29-26(35)36-14-18-10-8-7-9-11-18/h7-11,15-17,19-20,22-23,30H,12-14H2,1-6H3,(H,27,33)(H,28,34)(H,29,35)(H,31,32)/t19?,20?,22-,23-/m0/s1
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University of Arkansas

Curated by ChEMBL


Assay Description
Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.

J Med Chem 34: 2298-300 (1991)


BindingDB Entry DOI: 10.7270/Q28G8JPJ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50108797
PNG
(3-(4-Bromo-benzyloxy)-4-phenyl-piperidine | CHEMBL...)
Show SMILES Brc1ccc(CO[C@H]2CNCC[C@@H]2c2ccccc2)cc1
Show InChI InChI=1S/C18H20BrNO/c19-16-8-6-14(7-9-16)13-21-18-12-20-11-10-17(18)15-4-2-1-3-5-15/h1-9,17-18,20H,10-13H2/t17-,18+/m1/s1
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n/an/a 200n/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Inhibitory concentration against porcine pepsin

J Med Chem 45: 541-58 (2002)


BindingDB Entry DOI: 10.7270/Q2M9080M
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50077623
PNG
(CHEMBL63831 | {(S)-1-[(S)-1-((S)-2-Hydroxy-1-isobu...)
Show SMILES CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](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 210n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry and Institute of Pharmaceutical Technology

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase

J Med Chem 42: 2041-5 (1999)


Article DOI: 10.1021/jm9807306
BindingDB Entry DOI: 10.7270/Q21N809J
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50012624
PNG
(3-hydroxy-4-[2-methyl-1-[2-methyl-1-benzyloxycarbo...)
Show SMILES CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)NC(C(O)CC(O)=O)c1ccccc1
Show InChI InChI=1S/C28H37N3O7/c1-17(2)23(26(35)30-25(21(32)15-22(33)34)20-13-9-6-10-14-20)29-27(36)24(18(3)4)31-28(37)38-16-19-11-7-5-8-12-19/h5-14,17-18,21,23-25,32H,15-16H2,1-4H3,(H,29,36)(H,30,35)(H,31,37)(H,33,34)/t21?,23-,24-,25?/m0/s1
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n/an/a 420n/an/an/an/an/an/a



University of Arkansas

Curated by ChEMBL


Assay Description
Compound was measured for the inhibition of pepsin hydrolysis of hemoglobin.

J Med Chem 34: 2298-300 (1991)


BindingDB Entry DOI: 10.7270/Q28G8JPJ
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50077620
PNG
(CHEMBL62319 | {(S)-1-[(S)-1-((S)-2-Hydroxy-1-isobu...)
Show SMILES CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C30H51N3O5/c1-8-9-10-14-17-25(34)24(18-20(2)3)31-28(35)26(21(4)5)32-29(36)27(22(6)7)33-30(37)38-19-23-15-12-11-13-16-23/h11-13,15-16,20-22,24-27,34H,8-10,14,17-19H2,1-7H3,(H,31,35)(H,32,36)(H,33,37)/t24-,25?,26-,27-/m0/s1
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n/an/a 690n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry and Institute of Pharmaceutical Technology

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase

J Med Chem 42: 2041-5 (1999)


Article DOI: 10.1021/jm9807306
BindingDB Entry DOI: 10.7270/Q21N809J
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50077624
PNG
((S)-N-[(S)-1-((S)-2-Hydroxy-1-isobutyl-octylcarbam...)
Show SMILES CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C
Show InChI InChI=1S/C31H53N3O4/c1-8-9-10-14-17-26(35)25(20-21(2)3)32-30(37)29(23(6)7)34-31(38)28(22(4)5)33-27(36)19-18-24-15-12-11-13-16-24/h11-13,15-16,21-23,25-26,28-29,35H,8-10,14,17-20H2,1-7H3,(H,32,37)(H,33,36)(H,34,38)/t25-,26?,28-,29-/m0/s1
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n/an/a 730n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry and Institute of Pharmaceutical Technology

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase

J Med Chem 42: 2041-5 (1999)


Article DOI: 10.1021/jm9807306
BindingDB Entry DOI: 10.7270/Q21N809J
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50010417
PNG
(BOC-Phe-beta-Ala-Leu-psi[CHOHCH2]Val-Ile N-[(4-ami...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C41H66N8O7/c1-11-26(6)35(39(54)45-23-29-22-44-27(7)46-36(29)42)49-37(52)30(25(4)5)21-33(50)31(19-24(2)3)47-34(51)17-18-43-38(53)32(20-28-15-13-12-14-16-28)48-40(55)56-41(8,9)10/h12-16,22,24-26,30-33,35,50H,11,17-21,23H2,1-10H3,(H,43,53)(H,45,54)(H,47,51)(H,48,55)(H,49,52)(H2,42,44,46)/t26-,30-,31-,32-,33-,35-/m0/s1
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n/an/a 830n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Pepsin.

J Med Chem 34: 3267-80 (1991)


BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50022511
PNG
(Boc-Trp-His-Sta-Ala-Sta-OMe | CHEMBL3349392)
Show SMILES COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C42H64N8O10/c1-23(2)14-30(34(51)18-36(53)46-25(5)38(55)47-31(15-24(3)4)35(52)19-37(54)59-9)48-40(57)33(17-27-21-43-22-45-27)49-39(56)32(50-41(58)60-42(6,7)8)16-26-20-44-29-13-11-10-12-28(26)29/h10-13,20-25,30-35,44,51-52H,14-19H2,1-9H3,(H,43,45)(H,46,53)(H,47,55)(H,48,57)(H,49,56)(H,50,58)/t25-,30?,31?,32-,33-,34?,35?/m0/s1
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n/an/a 850n/an/an/an/a2.0n/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of porcine pepsin at pH 2.0

J Med Chem 31: 625-9 (1988)


BindingDB Entry DOI: 10.7270/Q2B85742
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50077622
PNG
((S)-N-[(S)-1-((S)-2-Hydroxy-1-isobutyl-octylcarbam...)
Show SMILES CCCCCCC(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
Show InChI InChI=1S/C27H53N3O4/c1-10-11-12-13-14-22(31)21(15-17(2)3)28-26(33)25(20(8)9)30-27(34)24(19(6)7)29-23(32)16-18(4)5/h17-22,24-25,31H,10-16H2,1-9H3,(H,28,33)(H,29,32)(H,30,34)/t21-,22?,24-,25-/m0/s1
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n/an/a 920n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry and Institute of Pharmaceutical Technology

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase

J Med Chem 42: 2041-5 (1999)


Article DOI: 10.1021/jm9807306
BindingDB Entry DOI: 10.7270/Q21N809J
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50010424
PNG
(BOC-Phe-Ala-ACHPA-Ile N-[(4-amino-2-methyl-5-pyrim...)
Show SMILES CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H62N8O7/c1-8-24(2)34(38(53)43-23-29-22-42-26(4)45-35(29)41)48-33(50)21-32(49)30(19-27-15-11-9-12-16-27)46-36(51)25(3)44-37(52)31(20-28-17-13-10-14-18-28)47-39(54)55-40(5,6)7/h10,13-14,17-18,22,24-25,27,30-32,34,49H,8-9,11-12,15-16,19-21,23H2,1-7H3,(H,43,53)(H,44,52)(H,46,51)(H,47,54)(H,48,50)(H2,41,42,45)/t24-,25-,30-,31-,32-,34-/m0/s1
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n/an/a 950n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Pepsin.

J Med Chem 34: 3267-80 (1991)


BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50011704
PNG
(CHEMBL170504 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1C(=O)[C@@H](CC1(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C36H54N6O6/c1-35(2,3)48-34(47)41-28(18-24-15-11-8-12-16-24)31(44)40-29(19-25-21-37-22-38-25)32(45)39-27(17-23-13-9-7-10-14-23)30(43)26-20-36(4,5)42(6)33(26)46/h8,11-12,15-16,21-23,26-30,43H,7,9-10,13-14,17-20H2,1-6H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin

J Med Chem 34: 887-900 (1991)


BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50011702
PNG
(CHEMBL169870 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@H](C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O)C=C
Show InChI InChI=1S/C36H52N6O6/c1-6-26-20-27(34(46)42(26)5)31(43)28(17-23-13-9-7-10-14-23)39-33(45)30(19-25-21-37-22-38-25)40-32(44)29(18-24-15-11-8-12-16-24)41-35(47)48-36(2,3)4/h6,8,11-12,15-16,21-23,26-31,43H,1,7,9-10,13-14,17-20H2,2-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-,31-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin

J Med Chem 34: 887-900 (1991)


BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM201
PNG
((2S)-N-[(2S,3S)-4-[(2S)-N'-(cyclohexylmethyl)-2-ac...)
Show SMILES CC(C)[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C |r|
Show InChI InChI=1S/C31H51N5O5/c1-20(2)28(32-22(5)37)30(40)34-26(17-24-13-9-7-10-14-24)27(39)19-36(18-25-15-11-8-12-16-25)35-31(41)29(21(3)4)33-23(6)38/h7,9-10,13-14,20-21,25-29,39H,8,11-12,15-19H2,1-6H3,(H,32,37)(H,33,38)(H,34,40)(H,35,41)/t26-,27-,28-,29-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



TBA

Curated by ChEMBL


Assay Description
The compound was tested for its inhibitory activity against human pepsin

Bioorg Med Chem Lett 3: 2837-2842 (1993)


Article DOI: 10.1016/S0960-894X(01)80775-7
BindingDB Entry DOI: 10.7270/Q22F7NC5
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50011706
PNG
(CHEMBL353944 | {1-[1-[2-(1-Butyl-5,5-dimethyl-2-ox...)
Show SMILES CCCCN1C(=O)[C@@H](CC1(C)C)[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C39H60N6O6/c1-7-8-19-45-36(49)29(23-39(45,5)6)33(46)30(20-26-15-11-9-12-16-26)42-35(48)32(22-28-24-40-25-41-28)43-34(47)31(21-27-17-13-10-14-18-27)44-37(50)51-38(2,3)4/h10,13-14,17-18,24-26,29-33,46H,7-9,11-12,15-16,19-23H2,1-6H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t29-,30-,31-,32-,33-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin

J Med Chem 34: 887-900 (1991)


BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50011707
PNG
(CHEMBL405692 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@H](CO)C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C35H52N6O7/c1-35(2,3)48-34(47)40-28(16-23-13-9-6-10-14-23)31(44)39-29(17-24-19-36-21-37-24)32(45)38-27(15-22-11-7-5-8-12-22)30(43)26-18-25(20-42)41(4)33(26)46/h6,9-10,13-14,19,21-22,25-30,42-43H,5,7-8,11-12,15-18,20H2,1-4H3,(H,36,37)(H,38,45)(H,39,44)(H,40,47)/t25-,26-,27-,28-,29-,30-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin

J Med Chem 34: 887-900 (1991)


BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50368239
PNG
(CHEMBL1169539)
Show SMILES CN1CCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O |r|
Show InChI InChI=1S/C34H50N6O6/c1-34(2,3)46-33(45)39-27(18-23-13-9-6-10-14-23)30(42)38-28(19-24-20-35-21-36-24)31(43)37-26(17-22-11-7-5-8-12-22)29(41)25-15-16-40(4)32(25)44/h6,9-10,13-14,20-22,25-29,41H,5,7-8,11-12,15-19H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,45)/t25?,26-,27-,28-,29+/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin

J Med Chem 34: 887-900 (1991)


BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50011698
PNG
(CHEMBL354505 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1[C@@H](C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O)C=C
Show InChI InChI=1S/C36H52N6O6/c1-6-26-20-27(34(46)42(26)5)31(43)28(17-23-13-9-7-10-14-23)39-33(45)30(19-25-21-37-22-38-25)40-32(44)29(18-24-15-11-8-12-16-24)41-35(47)48-36(2,3)4/h6,8,11-12,15-16,21-23,26-31,43H,1,7,9-10,13-14,17-20H2,2-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27+,28+,29+,30+,31+/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin

J Med Chem 34: 887-900 (1991)


BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50368240
PNG
(CHEMBL1169538)
Show SMILES CN1CC[C@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O |r|
Show InChI InChI=1S/C34H50N6O6/c1-34(2,3)46-33(45)39-27(18-23-13-9-6-10-14-23)30(42)38-28(19-24-20-35-21-36-24)31(43)37-26(17-22-11-7-5-8-12-22)29(41)25-15-16-40(4)32(25)44/h6,9-10,13-14,20-22,25-29,41H,5,7-8,11-12,15-19H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,45)/t25-,26+,27+,28+,29+/m1/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin

J Med Chem 34: 887-900 (1991)


BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50011699
PNG
(CHEMBL171236 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES COC[C@@H]1C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C(=O)N1C
Show InChI InChI=1S/C36H54N6O7/c1-36(2,3)49-35(47)41-29(17-24-14-10-7-11-15-24)32(44)40-30(18-25-20-37-22-38-25)33(45)39-28(16-23-12-8-6-9-13-23)31(43)27-19-26(21-48-5)42(4)34(27)46/h7,10-11,14-15,20,22-23,26-31,43H,6,8-9,12-13,16-19,21H2,1-5H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t26-,27-,28-,29-,30-,31-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin

J Med Chem 34: 887-900 (1991)


BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50368239
PNG
(CHEMBL1169539)
Show SMILES CN1CCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O |r|
Show InChI InChI=1S/C34H50N6O6/c1-34(2,3)46-33(45)39-27(18-23-13-9-6-10-14-23)30(42)38-28(19-24-20-35-21-36-24)31(43)37-26(17-22-11-7-5-8-12-22)29(41)25-15-16-40(4)32(25)44/h6,9-10,13-14,20-22,25-29,41H,5,7-8,11-12,15-19H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,45)/t25?,26-,27-,28-,29+/m0/s1
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n/an/a>1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin

J Med Chem 34: 887-900 (1991)


BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50011696
PNG
(CHEMBL170772 | {1-[1-[1-Cyclohexylmethyl-2-(1-cycl...)
Show SMILES CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H]1CCN(C2CCCCC2)C1=O
Show InChI InChI=1S/C39H58N6O6/c1-39(2,3)51-38(50)44-32(22-27-15-9-5-10-16-27)35(47)43-33(23-28-24-40-25-41-28)36(48)42-31(21-26-13-7-4-8-14-26)34(46)30-19-20-45(37(30)49)29-17-11-6-12-18-29/h5,9-10,15-16,24-26,29-34,46H,4,6-8,11-14,17-23H2,1-3H3,(H,40,41)(H,42,48)(H,43,47)(H,44,50)/t30-,31-,32-,33-,34-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin

J Med Chem 34: 887-900 (1991)


BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50011694
PNG
(CHEMBL354360 | {1-[1-[2-(5-Benzyloxymethyl-1-methy...)
Show SMILES CN1[C@H](COCc2ccccc2)C[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C42H58N6O7/c1-42(2,3)55-41(53)47-35(21-29-16-10-6-11-17-29)38(50)46-36(22-31-24-43-27-44-31)39(51)45-34(20-28-14-8-5-9-15-28)37(49)33-23-32(48(4)40(33)52)26-54-25-30-18-12-7-13-19-30/h6-7,10-13,16-19,24,27-28,32-37,49H,5,8-9,14-15,20-23,25-26H2,1-4H3,(H,43,44)(H,45,51)(H,46,50)(H,47,53)/t32-,33-,34-,35-,36-,37-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin

J Med Chem 34: 887-900 (1991)


BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50011705
PNG
(CHEMBL173204 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CCCCC([C@@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C36H54N6O6/c1-36(2,3)48-35(47)41-29(20-25-15-9-6-10-16-25)32(44)40-30(21-26-22-37-23-38-26)33(45)39-28(19-24-13-7-5-8-14-24)31(43)27-17-11-12-18-42(4)34(27)46/h6,9-10,15-16,22-24,27-31,43H,5,7-8,11-14,17-21H2,1-4H3,(H,37,38)(H,39,45)(H,40,44)(H,41,47)/t27?,28-,29-,30-,31+/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin

J Med Chem 34: 887-900 (1991)


BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50011703
PNG
(CHEMBL355128 | {1-[1-[1-Cyclohexylmethyl-2-hydroxy...)
Show SMILES CN1CC[C@@H]([C@H](O)[C@H](CC2CCCCC2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)C1=O
Show InChI InChI=1S/C34H50N6O6/c1-34(2,3)46-33(45)39-27(18-23-13-9-6-10-14-23)30(42)38-28(19-24-20-35-21-36-24)31(43)37-26(17-22-11-7-5-8-12-22)29(41)25-15-16-40(4)32(25)44/h6,9-10,13-14,20-22,25-29,41H,5,7-8,11-12,15-19H2,1-4H3,(H,35,36)(H,37,43)(H,38,42)(H,39,45)/t25-,26-,27-,28-,29-/m0/s1
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n/an/a 1.00E+3n/an/an/an/an/an/a



Merck Sharp and Dohme Research Laboratories

Curated by ChEMBL


Assay Description
Inhibitory concentration against Pepsin

J Med Chem 34: 887-900 (1991)


BindingDB Entry DOI: 10.7270/Q2MK6DGK
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50077626
PNG
(CHEMBL294529 | N-{(S)-1-[(S)-1-((S)-2-Hydroxy-1-is...)
Show SMILES CCCCCCC(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
Show InChI InChI=1S/C28H55N3O4/c1-11-12-13-14-15-22(32)21(16-18(2)3)29-26(34)25(20(6)7)31-27(35)24(19(4)5)30-23(33)17-28(8,9)10/h18-22,24-25,32H,11-17H2,1-10H3,(H,29,34)(H,30,33)(H,31,35)/t21-,22?,24-,25-/m0/s1
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Institute of Pharmaceutical Chemistry and Institute of Pharmaceutical Technology

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase

J Med Chem 42: 2041-5 (1999)


Article DOI: 10.1021/jm9807306
BindingDB Entry DOI: 10.7270/Q21N809J
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50077618
PNG
(CHEMBL64893 | {(S)-1-[(S)-1-((S)-2-Hydroxy-1-isobu...)
Show SMILES CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C26H51N3O5/c1-10-11-12-13-14-21(30)20(15-16(2)3)27-24(31)22(17(4)5)28-25(32)23(18(6)7)29-26(33)34-19(8)9/h16-23,30H,10-15H2,1-9H3,(H,27,31)(H,28,32)(H,29,33)/t20-,21?,22-,23-/m0/s1
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Institute of Pharmaceutical Chemistry and Institute of Pharmaceutical Technology

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase

J Med Chem 42: 2041-5 (1999)


Article DOI: 10.1021/jm9807306
BindingDB Entry DOI: 10.7270/Q21N809J
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50025903
PNG
(4-(2-{4-[2-(2-tert-Butoxycarbonylamino-3-phenyl-pr...)
Show SMILES COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C40H63N7O10/c1-23(2)15-28(32(48)19-34(50)43-25(5)36(52)44-29(16-24(3)4)33(49)20-35(51)56-9)45-38(54)31(18-27-21-41-22-42-27)46-37(53)30(17-26-13-11-10-12-14-26)47-39(55)57-40(6,7)8/h10-14,21-25,28-33,48-49H,15-20H2,1-9H3,(H,41,42)(H,43,50)(H,44,52)(H,45,54)(H,46,53)(H,47,55)/t25-,28-,29-,30-,31-,32?,33?/m0/s1
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n/an/a 1.30E+3n/an/an/an/a2.0n/a



University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of porcine pepsin at pH 2.0

J Med Chem 31: 625-9 (1988)


BindingDB Entry DOI: 10.7270/Q2B85742
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50025903
PNG
(4-(2-{4-[2-(2-tert-Butoxycarbonylamino-3-phenyl-pr...)
Show SMILES COC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C40H63N7O10/c1-23(2)15-28(32(48)19-34(50)43-25(5)36(52)44-29(16-24(3)4)33(49)20-35(51)56-9)45-38(54)31(18-27-21-41-22-42-27)46-37(53)30(17-26-13-11-10-12-14-26)47-39(55)57-40(6,7)8/h10-14,21-25,28-33,48-49H,15-20H2,1-9H3,(H,41,42)(H,43,50)(H,44,52)(H,45,54)(H,46,53)(H,47,55)/t25-,28-,29-,30-,31-,32?,33?/m0/s1
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University of Wisconsin

Curated by ChEMBL


Assay Description
Inhibition of porcine pepsin at pH 2.0

J Med Chem 31: 625-9 (1988)


BindingDB Entry DOI: 10.7270/Q2B85742
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50010425
PNG
(BOC-Phe-Gly-Leu-psi[CHOHCH2]Gly-Ile N-[(4-amino-2-...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C40H64N8O7/c1-11-25(6)34(38(53)43-21-28-20-42-26(7)45-35(28)41)48-36(51)29(24(4)5)19-32(49)30(17-23(2)3)46-33(50)22-44-37(52)31(18-27-15-13-12-14-16-27)47-39(54)55-40(8,9)10/h12-16,20,23-25,29-32,34,49H,11,17-19,21-22H2,1-10H3,(H,43,53)(H,44,52)(H,46,50)(H,47,54)(H,48,51)(H2,41,42,45)/t25-,29-,30-,31-,32-,34-/m0/s1
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n/an/a 1.40E+3n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Pepsin.

J Med Chem 34: 3267-80 (1991)


BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50084651
PNG
(3-{2-[2-Benzyl-4-(4-methylamino-piperidin-1-yl)-4-...)
Show SMILES CNC1CCN(CC1)C(=O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CSC)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C(=O)OC(C)C
Show InChI InChI=1S/C34H54N4O6S/c1-23(2)44-34(43)31(40)28(20-25-13-9-6-10-14-25)36-33(42)29(22-45-4)37-32(41)26(19-24-11-7-5-8-12-24)21-30(39)38-17-15-27(35-3)16-18-38/h5,7-8,11-12,23,25-29,31,35,40H,6,9-10,13-22H2,1-4H3,(H,36,42)(H,37,41)/t26-,28+,29+,31-/m1/s1
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n/an/a 2.10E+3n/an/an/an/an/an/a



University of Queensland

Curated by ChEMBL


Assay Description
Inhibitory concentration against porcine pepsin

J Med Chem 43: 305-41 (2000)

Checked by Author
BindingDB Entry DOI: 10.7270/Q2JD4XH4
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50002990
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)COc1ccccn1
Show InChI InChI=1S/C34H49N5O6S/c1-46-23-28(32(41)37-27(20-24-10-4-2-5-11-24)29(40)22-44-31-14-8-9-17-36-31)38-33(42)30(21-25-12-6-3-7-13-25)45-34(43)39-18-15-26(35)16-19-39/h3,6-9,12-14,17,24,26-30,40H,2,4-5,10-11,15-16,18-23,35H2,1H3,(H,37,41)(H,38,42)/t27-,28-,29-,30-/m0/s1
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n/an/a 2.70E+3n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured on porcine pepsin.

J Med Chem 35: 3525-36 (1992)


BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50077625
PNG
((S)-N-[(S)-1-((S)-2-Hydroxy-1-isobutyl-octylcarbam...)
Show SMILES CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC)C(C)C)C(C)C
Show InChI InChI=1S/C25H49N3O4/c1-9-11-12-13-14-20(29)19(15-16(3)4)26-24(31)23(18(7)8)28-25(32)22(17(5)6)27-21(30)10-2/h16-20,22-23,29H,9-15H2,1-8H3,(H,26,31)(H,27,30)(H,28,32)/t19-,20?,22-,23-/m0/s1
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n/an/a 3.20E+3n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry and Institute of Pharmaceutical Technology

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase

J Med Chem 42: 2041-5 (1999)


Article DOI: 10.1021/jm9807306
BindingDB Entry DOI: 10.7270/Q21N809J
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50077621
PNG
((S)-N-[(S)-1-((S)-2-Hydroxy-1-isobutyl-octylcarbam...)
Show SMILES CCCCCCC(O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)C)C(C)C)C(C)C
Show InChI InChI=1S/C26H51N3O4/c1-10-11-12-13-14-21(30)20(15-16(2)3)27-25(32)22(17(4)5)29-26(33)23(18(6)7)28-24(31)19(8)9/h16-23,30H,10-15H2,1-9H3,(H,27,32)(H,28,31)(H,29,33)/t20-,21?,22-,23-/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



Institute of Pharmaceutical Chemistry and Institute of Pharmaceutical Technology

Curated by ChEMBL


Assay Description
The compound was tested for inhibitory effect towards the pepsin hydrolysis of Horseradish peroxidase

J Med Chem 42: 2041-5 (1999)


Article DOI: 10.1021/jm9807306
BindingDB Entry DOI: 10.7270/Q21N809J
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50002967
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CSc1ccccn1
Show InChI InChI=1S/C34H49N5O5S2/c1-45-22-28(32(41)37-27(20-24-10-4-2-5-11-24)29(40)23-46-31-14-8-9-17-36-31)38-33(42)30(21-25-12-6-3-7-13-25)44-34(43)39-18-15-26(35)16-19-39/h3,6-9,12-14,17,24,26-30,40H,2,4-5,10-11,15-16,18-23,35H2,1H3,(H,37,41)(H,38,42)/t27-,28-,29-,30-/m0/s1
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n/an/a 4.00E+3n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured on porcine pepsin.

J Med Chem 35: 3525-36 (1992)


BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50010416
PNG
(CHEMBL324692 | [[4-(Ethoxycarbonyl)piperdino]carbo...)
Show SMILES CCOC(=O)C1CCN(CC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)NCc1cnc(C)nc1N
Show InChI InChI=1S/C44H67N9O8/c1-5-28(3)39(42(58)48-27-33-26-47-29(4)49-40(33)45)52-38(56)25-36(54)34(23-30-13-9-7-10-14-30)50-37(55)17-20-46-41(57)35(24-31-15-11-8-12-16-31)51-44(60)53-21-18-32(19-22-53)43(59)61-6-2/h8,11-12,15-16,26,28,30,32,34-36,39,54H,5-7,9-10,13-14,17-25,27H2,1-4H3,(H,46,57)(H,48,58)(H,50,55)(H,51,60)(H,52,56)(H2,45,47,49)/t28-,34-,35-,36-,39-/m0/s1
PDB
MMDB

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n/an/a 4.20E+3n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity against porcine Pepsin.

J Med Chem 34: 3267-80 (1991)


BindingDB Entry DOI: 10.7270/Q2G161FT
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50002975
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CCCC(NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1ccccn1
Show InChI InChI=1S/C36H53N5O5S/c1-2-11-29(39-35(44)32(25-27-14-7-4-8-15-27)46-36(45)41-21-17-28(37)18-22-41)34(43)40-30(24-26-12-5-3-6-13-26)31(42)19-23-47-33-16-9-10-20-38-33/h4,7-10,14-16,20,26,28-32,42H,2-3,5-6,11-13,17-19,21-25,37H2,1H3,(H,39,44)(H,40,43)/t29?,30-,31-,32-/m0/s1
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n/an/a 4.50E+3n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured on porcine pepsin.

J Med Chem 35: 3525-36 (1992)


BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
Pepsin A


(Porcine)		BDBM50002985
PNG
(4-Amino-piperidine-1-carboxylic acid 1-{1-[1-cyclo...)
Show SMILES CSC[C@H](NC(=O)[C@H](Cc1ccccc1)OC(=O)N1CCC(N)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CCSc1nccs1
Show InChI InChI=1S/C33H49N5O5S3/c1-44-22-27(30(40)36-26(20-23-8-4-2-5-9-23)28(39)14-18-45-32-35-15-19-46-32)37-31(41)29(21-24-10-6-3-7-11-24)43-33(42)38-16-12-25(34)13-17-38/h3,6-7,10-11,15,19,23,25-29,39H,2,4-5,8-9,12-14,16-18,20-22,34H2,1H3,(H,36,40)(H,37,41)/t26-,27-,28-,29-/m0/s1
PDB
MMDB

KEGG

UniProtKB/SwissProt

B.MOAD
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PC cid
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PubMed
n/an/a 4.80E+3n/an/an/an/an/an/a



E. Merck Darmstadt

Curated by ChEMBL


Assay Description
In vitro inhibitory activity was measured on porcine pepsin.

J Med Chem 35: 3525-36 (1992)


BindingDB Entry DOI: 10.7270/Q2DB80S4
More data for this
Ligand-Target Pair
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