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Compile Data Set for Download or QSAR

Found 185 hits with Last Name = 'harbeson' and Initial = 'sl'   
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
Aminopeptidase B


(Rattus norvegicus)
BDBM50017480
PNG
(5-Amino-8-guanidino-2-(4-hydroxy-benzyl)-4-oxo-oct...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)C[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C16H24N4O4/c17-13(2-1-7-20-16(18)19)14(22)9-11(15(23)24)8-10-3-5-12(21)6-4-10/h3-6,11,13,21H,1-2,7-9,17H2,(H,23,24)(H4,18,19,20)/t11-,13+/m1/s1
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0.840n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver


J Med Chem 32: 1378-92 (1989)


Article DOI: 10.1021/jm00126a039
BindingDB Entry DOI: 10.7270/Q20G3KQ1
More data for this
Ligand-Target Pair
Aminopeptidase B


(Rattus norvegicus)
BDBM50017482
PNG
(5-Amino-2-benzyl-8-guanidino-4-oxo-octanoic acid |...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)C[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N4O3/c17-13(7-4-8-20-16(18)19)14(21)10-12(15(22)23)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2,(H,22,23)(H4,18,19,20)/t12-,13+/m1/s1
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2.5n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver


J Med Chem 32: 1378-92 (1989)


Article DOI: 10.1021/jm00126a039
BindingDB Entry DOI: 10.7270/Q20G3KQ1
More data for this
Ligand-Target Pair
Pepsinogen C


(Rattus norvegicus)
BDBM50017486
PNG
(2-(2-{4-Hydroxy-2,7-dimethyl-5-[3-methyl-2-(3-meth...)
Show SMILES CCC(NC(=O)[C@H](C)NC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(O)=O
Show InChI InChI=1S/C27H50N4O7/c1-10-19(27(37)38)29-25(35)18(9)28-24(34)17(8)13-21(32)20(11-14(2)3)30-26(36)23(16(6)7)31-22(33)12-15(4)5/h14-21,23,32H,10-13H2,1-9H3,(H,28,34)(H,29,35)(H,30,36)(H,31,33)(H,37,38)/t17-,18+,19?,20+,21+,23+/m1/s1
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3n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Inhibition of enzyme pepsin


J Med Chem 32: 1378-92 (1989)


Article DOI: 10.1021/jm00126a039
BindingDB Entry DOI: 10.7270/Q20G3KQ1
More data for this
Ligand-Target Pair
Pepsinogen C


(Rattus norvegicus)
BDBM50017485
PNG
(1N-[1-isopentylcarbamoyl-(1S)-ethyl]-4-[1-(1-amino...)
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)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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3n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Inhibition of enzyme pepsin


J Med Chem 32: 1378-92 (1989)


Article DOI: 10.1021/jm00126a039
BindingDB Entry DOI: 10.7270/Q20G3KQ1
More data for this
Ligand-Target Pair
Aminopeptidase B


(Rattus norvegicus)
BDBM50017476
PNG
(5,9-Diamino-2-benzyl-4-oxo-nonanoic acid | CHEMBL2...)
Show SMILES NCCCC[C@H](N)C(=O)CC(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O3/c17-9-5-4-8-14(18)15(19)11-13(16(20)21)10-12-6-2-1-3-7-12/h1-3,6-7,13-14H,4-5,8-11,17-18H2,(H,20,21)/t13?,14-/m0/s1
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4n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver; Ki value reporting the slope effect(Kis)


J Med Chem 32: 1378-92 (1989)


Article DOI: 10.1021/jm00126a039
BindingDB Entry DOI: 10.7270/Q20G3KQ1
More data for this
Ligand-Target Pair
Aminopeptidase B


(Rattus norvegicus)
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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14n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver


J Med Chem 32: 1378-92 (1989)


Article DOI: 10.1021/jm00126a039
BindingDB Entry DOI: 10.7270/Q20G3KQ1
More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Rattus norvegicus)
BDBM23971
PNG
((2S)-2-[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanami...)
Show SMILES CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-14,19H,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t12-,13+,14+/m1/s1
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20n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Inhibition of leucine aminopeptidase


J Med Chem 32: 1378-92 (1989)


Article DOI: 10.1021/jm00126a039
BindingDB Entry DOI: 10.7270/Q20G3KQ1
More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Rattus norvegicus)
BDBM50017478
PNG
(Amastatin | CHEMBL28650 | Leu[1psi,CHOHCONH]ValVal...)
Show SMILES CC(C)C[C@@H](N)[C@H](O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(O)=O
Show InChI InChI=1S/C21H38N4O8/c1-9(2)7-12(22)17(28)20(31)25-16(11(5)6)19(30)24-15(10(3)4)18(29)23-13(21(32)33)8-14(26)27/h9-13,15-17,28H,7-8,22H2,1-6H3,(H,23,29)(H,24,30)(H,25,31)(H,26,27)(H,32,33)/t12-,13+,15+,16+,17+/m1/s1
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20n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Inhibition of aminopeptidase M or membrane leucine aminopeptidase


J Med Chem 32: 1378-92 (1989)


Article DOI: 10.1021/jm00126a039
BindingDB Entry DOI: 10.7270/Q20G3KQ1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143464
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (3R,...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C45H56N8O10/c1-6-12-32(38(54)42(58)49-33(44(60)61)21-28-13-8-7-9-14-28)48-40(56)35-22-31(63-45(62)52-20-17-29-15-10-11-16-30(29)24-52)25-53(35)43(59)37(27(4)5)51-41(57)36(26(2)3)50-39(55)34-23-46-18-19-47-34/h7-11,13-16,18-19,23,26-27,31-33,35-37H,6,12,17,20-22,24-25H2,1-5H3,(H,48,56)(H,49,58)(H,50,55)(H,51,57)(H,60,61)/t31-,32+,33+,35+,36-,37-/m1/s1
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20n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039998
PNG
(CHEMBL99129 | [(S)-1-((S)-1-Ethylcarbamoyl-butylca...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17-,18-/m0/s1
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32n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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35n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain 2 from placenta


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50040007
PNG
(CHEMBL316932 | [(S)-1-((S)-1-Ethylcarbamoyl-2-phen...)
Show SMILES CCNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22-/m0/s1
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36n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain 2


(Bos taurus)
BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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40n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on bovine calpain 2 from heart


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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42n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on porcine calpain 2 from kidney


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain 2


(Bos taurus)
BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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50n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on bovine calpain 2 from heart


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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51n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on porcine calpain 2 from kidney


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50040009
PNG
(CHEMBL101791 | {(S)-1-[(S)-1-((S)-1-Ethylcarbamoyl...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC
Show InChI InChI=1S/C27H44N4O5/c1-8-13-20(23(32)28-9-2)29-24(33)21(16-18(3)4)30-25(34)22(17-19-14-11-10-12-15-19)31-26(35)36-27(5,6)7/h10-12,14-15,18,20-22H,8-9,13,16-17H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t20-,21-,22-/m0/s1
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61n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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66n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain 1 from erythrocytes


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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73n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain 2 from placenta


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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74n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain 1 from erythrocytes


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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78n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039994
PNG
(CHEMBL419898 | [(S)-1-(1-Ethylcarbamoyl-butylcarba...)
Show SMILES CCCC(NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C21H33N3O4/c1-5-10-17(19(25)22-6-2)23-20(26)18(13-15(3)4)24-21(27)28-14-16-11-8-7-9-12-16/h7-9,11-12,15,17-18H,5-6,10,13-14H2,1-4H3,(H,22,25)(H,23,26)(H,24,27)/t17?,18-/m0/s1
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78n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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89n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039995
PNG
(CHEMBL98777 | [(S)-1-(1-Ethylcarbamoyl-2-phenyl-et...)
Show SMILES CCNC(=O)C(Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C25H33N3O4/c1-4-26-23(29)22(16-19-11-7-5-8-12-19)27-24(30)21(15-18(2)3)28-25(31)32-17-20-13-9-6-10-14-20/h5-14,18,21-22H,4,15-17H2,1-3H3,(H,26,29)(H,27,30)(H,28,31)/t21-,22?/m0/s1
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89n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143458
PNG
((4S,5R)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C36H57N7O6/c1-7-11-25(29(44)34(48)39-23-14-15-23)40-33(47)28-24(21(2)3)16-19-43(28)35(49)30(36(4,5)6)42-32(46)27(22-12-9-8-10-13-22)41-31(45)26-20-37-17-18-38-26/h17-18,20-25,27-28,30-31,41,45H,7-16,19H2,1-6H3,(H,39,48)(H,40,47)(H,42,46)/t24-,25+,27-,28+,30+,31?/m1/s1
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90n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039999
PNG
((S)-2-[(R)-3-((S)-2-Benzyloxycarbonylamino-4-methy...)
Show SMILES COC(=O)[C@H](C)NC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H35N3O7/c1-18(2)15-23(31-28(36)38-17-21-13-9-6-10-14-21)25(33)30-22(16-20-11-7-5-8-12-20)24(32)26(34)29-19(3)27(35)37-4/h5-14,18-19,22-23H,15-17H2,1-4H3,(H,29,34)(H,30,33)(H,31,36)/t19-,22+,23-/m0/s1
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92n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50040000
PNG
(CHEMBL327974 | {(R)-1-[(S)-1-((S)-1-Ethylcarbamoyl...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCC
Show InChI InChI=1S/C27H44N4O5/c1-8-13-20(23(32)28-9-2)29-24(33)21(16-18(3)4)30-25(34)22(17-19-14-11-10-12-15-19)31-26(35)36-27(5,6)7/h10-12,14-15,18,20-22H,8-9,13,16-17H2,1-7H3,(H,28,32)(H,29,33)(H,30,34)(H,31,35)/t20-,21-,22+/m0/s1
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93n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Rattus norvegicus)
BDBM50017480
PNG
(5-Amino-8-guanidino-2-(4-hydroxy-benzyl)-4-oxo-oct...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)C[C@@H](Cc1ccc(O)cc1)C(O)=O
Show InChI InChI=1S/C16H24N4O4/c17-13(2-1-7-20-16(18)19)14(22)9-11(15(23)24)8-10-3-5-12(21)6-4-10/h3-6,11,13,21H,1-2,7-9,17H2,(H,23,24)(H4,18,19,20)/t11-,13+/m1/s1
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>100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Non-competitive inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver; Ki value reporting the slope effect(Kis)


J Med Chem 32: 1378-92 (1989)


Article DOI: 10.1021/jm00126a039
BindingDB Entry DOI: 10.7270/Q20G3KQ1
More data for this
Ligand-Target Pair
Angiotensin-converting enzyme


(Homo sapiens (Human))
BDBM50027141
PNG
(1-(5-Benzoylamino-4-oxo-6-phenyl-hexanoyl)-pyrroli...)
Show SMILES OC(=O)[C@@H]1CCCN1C(=O)CCC(=O)C(Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C24H26N2O5/c27-21(13-14-22(28)26-15-7-12-20(26)24(30)31)19(16-17-8-3-1-4-9-17)25-23(29)18-10-5-2-6-11-18/h1-6,8-11,19-20H,7,12-16H2,(H,25,29)(H,30,31)/t19?,20-/m0/s1
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100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Compound was evaluated for the inhibition of Angiotensin I converting enzyme


J Med Chem 32: 1378-92 (1989)


Article DOI: 10.1021/jm00126a039
BindingDB Entry DOI: 10.7270/Q20G3KQ1
More data for this
Ligand-Target Pair
Cystinyl aminopeptidase


(Rattus norvegicus)
BDBM50017482
PNG
(5-Amino-2-benzyl-8-guanidino-4-oxo-octanoic acid |...)
Show SMILES N[C@@H](CCCNC(N)=N)C(=O)C[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H24N4O3/c17-13(7-4-8-20-16(18)19)14(21)10-12(15(22)23)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10,17H2,(H,22,23)(H4,18,19,20)/t12-,13+/m1/s1
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>100n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Inhibition of leucine aminopeptidase


J Med Chem 32: 1378-92 (1989)


Article DOI: 10.1021/jm00126a039
BindingDB Entry DOI: 10.7270/Q20G3KQ1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143459
PNG
((4S,5R)-3-Cyclohexyl-1-((R)-2-{2-cyclohexyl-2-[(hy...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C1CCCCC1)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C39H61N7O6/c1-5-12-28(32(47)37(51)42-26-17-18-26)43-36(50)31-27(24-13-8-6-9-14-24)19-22-46(31)38(52)33(39(2,3)4)45-35(49)30(25-15-10-7-11-16-25)44-34(48)29-23-40-20-21-41-29/h20-21,23-28,30-31,33-34,44,48H,5-19,22H2,1-4H3,(H,42,51)(H,43,50)(H,45,49)/t27-,28+,30-,31+,33+,34?/m1/s1
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100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143472
PNG
((4S,5R)-3-sec-Butyl-1-((R)-2-{2-cyclohexyl-2-[(hyd...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(C)CC)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C37H59N7O6/c1-7-12-26(30(45)35(49)40-24-15-16-24)41-34(48)29-25(22(3)8-2)17-20-44(29)36(50)31(37(4,5)6)43-33(47)28(23-13-10-9-11-14-23)42-32(46)27-21-38-18-19-39-27/h18-19,21-26,28-29,31-32,42,46H,7-17,20H2,1-6H3,(H,40,49)(H,41,48)(H,43,47)/t22?,25-,26+,28-,29+,31+,32?/m1/s1
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100n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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109n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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109n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Pepsinogen C


(Rattus norvegicus)
BDBM50017481
PNG
(2-(2-{2,7-Dimethyl-5-[3-methyl-2-(3-methyl-butyryl...)
Show SMILES CCC(NC(=O)[C@H](C)NC(=O)[C@H](C)CC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CC(C)C)C(C)C)C(O)=O
Show InChI InChI=1S/C27H48N4O7/c1-10-19(27(37)38)29-25(35)18(9)28-24(34)17(8)13-21(32)20(11-14(2)3)30-26(36)23(16(6)7)31-22(33)12-15(4)5/h14-20,23H,10-13H2,1-9H3,(H,28,34)(H,29,35)(H,30,36)(H,31,33)(H,37,38)/t17-,18+,19?,20+,23+/m1/s1
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110n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Inhibition of enzyme pepsin


J Med Chem 32: 1378-92 (1989)


Article DOI: 10.1021/jm00126a039
BindingDB Entry DOI: 10.7270/Q20G3KQ1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50135430
PNG
(CHEMBL434033 | Naphthalene-2-carboxylic acid (3R,5...)
Show SMILES CC[C@H](NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@@H](NC(=O)[C@H](NC(=O)CCCCC(O)=O)C(C)C)C(C)C)OC(=O)c1ccc2ccccc2c1)C=O
Show InChI InChI=1S/C36H48N4O9/c1-6-26(20-41)37-33(45)28-18-27(49-36(48)25-16-15-23-11-7-8-12-24(23)17-25)19-40(28)35(47)32(22(4)5)39-34(46)31(21(2)3)38-29(42)13-9-10-14-30(43)44/h7-8,11-12,15-17,20-22,26-28,31-32H,6,9-10,13-14,18-19H2,1-5H3,(H,37,45)(H,38,42)(H,39,46)(H,43,44)/t26-,27+,28-,31+,32-/m0/s1
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110n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.


Bioorg Med Chem Lett 13: 4059-63 (2003)


Article DOI: 10.1016/j.bmcl.2003.08.050
BindingDB Entry DOI: 10.7270/Q2028QX4
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50040001
PNG
((S)-2-((S)-2-Amino-3-phenyl-propionylamino)-4-meth...)
Show SMILES CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC
Show InChI InChI=1S/C22H36N4O3/c1-5-10-18(21(28)24-6-2)25-22(29)19(13-15(3)4)26-20(27)17(23)14-16-11-8-7-9-12-16/h7-9,11-12,15,17-19H,5-6,10,13-14,23H2,1-4H3,(H,24,28)(H,25,29)(H,26,27)/t17-,18-,19-/m0/s1
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116n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50039996
PNG
(CHEMBL98950 | Morpholine-4-carboxylic acid [(S)-1-...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
Show InChI InChI=1S/C17H32N4O4/c1-4-18-15(22)6-5-7-19-16(23)14(12-13(2)3)20-17(24)21-8-10-25-11-9-21/h13-14H,4-12H2,1-3H3,(H,18,22)(H,19,23)(H,20,24)/t14-/m0/s1
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119n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143470
PNG
(2-((S)-3-{[(4S,5R)-3-sec-Butyl-1-((R)-3-methyl-2-{...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(C)CC)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C39H55N7O8/c1-8-13-27(33(47)37(51)43-28(39(53)54)20-25-14-11-10-12-15-25)42-36(50)32-26(24(7)9-2)16-19-46(32)38(52)31(23(5)6)45-35(49)30(22(3)4)44-34(48)29-21-40-17-18-41-29/h10-12,14-15,17-18,21-24,26-28,30-32H,8-9,13,16,19-20H2,1-7H3,(H,42,50)(H,43,51)(H,44,48)(H,45,49)(H,53,54)/t24?,26-,27+,28+,30-,31-,32+/m1/s1
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120n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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122n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on bovine calpain 2 from heart


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50040004
PNG
(CHEMBL330417 | {(S)-1-[(R)-1-Benzyl-2-(2-ethanesul...)
Show SMILES CCS(=O)(=O)CCNC(=O)C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C28H37N3O7S/c1-4-39(36,37)16-15-29-27(34)25(32)23(18-21-11-7-5-8-12-21)30-26(33)24(17-20(2)3)31-28(35)38-19-22-13-9-6-10-14-22/h5-14,20,23-24H,4,15-19H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)/t23-,24+/m1/s1
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129n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain-2 (m-Calpain)


(Homo sapiens (Human))
BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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138n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on human calpain II from placenta


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Calpain 2


(Bos taurus)
BDBM50039993
PNG
(CHEMBL330186 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C20H31N3O4/c1-4-21-18(24)11-8-12-22-19(25)17(13-15(2)3)23-20(26)27-14-16-9-6-5-7-10-16/h5-7,9-10,15,17H,4,8,11-14H2,1-3H3,(H,21,24)(H,22,25)(H,23,26)/t17-/m0/s1
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138n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
Tested for inhibitory activity on bovine calpain II from heart


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143469
PNG
((4S,5S)-1-((R)-2-{2-Cyclohexyl-2-[(hydroxy-pyrazin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@@H](CC)CCN1C(=O)[C@H](NC(=O)[C@H](NC(O)c1cnccn1)C1CCCCC1)C(C)(C)C)C(=O)C(=O)NC1CC1
Show InChI InChI=1S/C35H55N7O6/c1-6-11-24(28(43)33(47)38-23-14-15-23)39-32(46)27-21(7-2)16-19-42(27)34(48)29(35(3,4)5)41-31(45)26(22-12-9-8-10-13-22)40-30(44)25-20-36-17-18-37-25/h17-18,20-24,26-27,29-30,40,44H,6-16,19H2,1-5H3,(H,38,47)(H,39,46)(H,41,45)/t21-,24-,26+,27-,29-,30?/m0/s1
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150n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Calpain1/2


(Homo sapiens (Human))
BDBM50040008
PNG
(CHEMBL100395 | [(S)-1-(3-Ethylcarbamoyl-propylcarb...)
Show SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
Show InChI InChI=1S/C17H33N3O4/c1-7-18-14(21)9-8-10-19-15(22)13(11-12(2)3)20-16(23)24-17(4,5)6/h12-13H,7-11H2,1-6H3,(H,18,21)(H,19,22)(H,20,23)/t13-/m0/s1
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170n/an/an/an/an/an/an/an/a



Alkermes, Inc.

Curated by ChEMBL


Assay Description
In vitro inhibition of porcine erythrocyte calpain 1.


J Med Chem 37: 2918-29 (1994)


Article DOI: 10.1021/jm00044a013
BindingDB Entry DOI: 10.7270/Q2BR8R64
More data for this
Ligand-Target Pair
Aminopeptidase B


(Rattus norvegicus)
BDBM50008434
PNG
(5-Amino-2-benzyl-7-methyl-4-oxo-octanoic acid | CH...)
Show SMILES CC(C)C[C@H](N)C(=O)CC(Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C16H23NO3/c1-11(2)8-14(17)15(18)10-13(16(19)20)9-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10,17H2,1-2H3,(H,19,20)/t13?,14-/m0/s1
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170n/an/an/an/an/an/an/an/a



University of Wisconsin-Madison

Curated by ChEMBL


Assay Description
Competitive inhibition of aminopeptidase B or arginyl aminopeptidase purified from rat liver; Ki value reporting the slope effect(Kis)


J Med Chem 32: 1378-92 (1989)


Article DOI: 10.1021/jm00126a039
BindingDB Entry DOI: 10.7270/Q20G3KQ1
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50143471
PNG
((4S,5S)-2-[1-((S)-(S)-1-Carboxy-2-phenyl-ethylamin...)
Show SMILES CCC[C@H](NC(=O)[C@@H]1[C@H](CCN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)OC)C(=O)C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show InChI InChI=1S/C37H49N7O10/c1-7-11-24(30(45)34(49)41-25(36(51)52)18-22-12-9-8-10-13-22)40-33(48)29-23(37(53)54-6)14-17-44(29)35(50)28(21(4)5)43-32(47)27(20(2)3)42-31(46)26-19-38-15-16-39-26/h8-10,12-13,15-16,19-21,23-25,27-29H,7,11,14,17-18H2,1-6H3,(H,40,48)(H,41,49)(H,42,46)(H,43,47)(H,51,52)/t23-,24-,25-,27+,28+,29-/m0/s1
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180n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Inhibitory activity against hepatitis C virus NS3.4A protease


Bioorg Med Chem Lett 14: 1939-42 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.078
BindingDB Entry DOI: 10.7270/Q2862FVH
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141199
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid 5-[(...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NC(C)C(O)=O
Show InChI InChI=1S/C39H52N8O10/c1-7-10-27(32(48)36(52)42-23(6)38(54)55)43-34(50)29-17-26(57-39(56)46-16-13-24-11-8-9-12-25(24)19-46)20-47(29)37(53)31(22(4)5)45-35(51)30(21(2)3)44-33(49)28-18-40-14-15-41-28/h8-9,11-12,14-15,18,21-23,26-27,29-31H,7,10,13,16-17,19-20H2,1-6H3,(H,42,52)(H,43,50)(H,44,49)(H,45,51)(H,54,55)/t23?,26-,27?,29+,30-,31-/m1/s1
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200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.18)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141198
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)NCc1ccccc1
Show InChI InChI=1S/C43H54N8O8/c1-6-12-32(37(52)41(56)46-22-28-13-8-7-9-14-28)47-39(54)34-21-31(59-43(58)50-20-17-29-15-10-11-16-30(29)24-50)25-51(34)42(57)36(27(4)5)49-40(55)35(26(2)3)48-38(53)33-23-44-18-19-45-33/h7-11,13-16,18-19,23,26-27,31-32,34-36H,6,12,17,20-22,24-25H2,1-5H3,(H,46,56)(H,47,54)(H,48,53)(H,49,55)/t31-,32?,34+,35-,36-/m1/s1
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<200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.15)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
Hepatitis C virus serine protease, NS3/NS4A


(Hepatitis C virus)
BDBM50141206
PNG
(3,4-Dihydro-1H-isoquinoline-2-carboxylic acid (S)-...)
Show SMILES CCCC(NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C)OC(=O)N1CCc2ccccc2C1)C(=O)C(=O)N[C@@H](C)c1ccccc1
Show InChI InChI=1S/C44H56N8O8/c1-7-13-33(38(53)42(57)47-28(6)29-14-9-8-10-15-29)48-40(55)35-22-32(60-44(59)51-21-18-30-16-11-12-17-31(30)24-51)25-52(35)43(58)37(27(4)5)50-41(56)36(26(2)3)49-39(54)34-23-45-19-20-46-34/h8-12,14-17,19-20,23,26-28,32-33,35-37H,7,13,18,21-22,24-25H2,1-6H3,(H,47,57)(H,48,55)(H,49,54)(H,50,56)/t28-,32+,33?,35-,36+,37+/m0/s1
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<200n/an/an/an/an/an/an/an/a



Vertex Pharmaceuticals Inc.

Curated by ChEMBL


Assay Description
Binding inhibition of hepatitis C virus NS3.4A protease 2 using p-nitroaniline assay (pNA); <0.2 (0.10)


Bioorg Med Chem Lett 14: 1441-6 (2004)


Article DOI: 10.1016/j.bmcl.2004.01.022
BindingDB Entry DOI: 10.7270/Q24Q7TD2
More data for this
Ligand-Target Pair
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