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Compile Data Set for Download or QSAR

Found 440 hits Enz. Inhib. hit(s) with Target = 'Papain'   
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
Papain


(Carica papaya)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCCN=C(N)N
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a 2n/an/an/an/an/an/a



University of Lisbon

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by spectrofluorometry


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCCN=C(N)N
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a 7n/an/an/an/an/an/a



University of Lisbon. Av. Prof. Gama Pinto

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Leu-Leu-Arg-AMC as substrate after 30 mins by fluorescence microplate reader analysis


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50094931
PNG
(CHEMBL430641 | Oxirane-2,3-dicarboxylic acid monoe...)
Show SMILES CCOC(=O)C1OC1C(O)=O
Show InChI InChI=1S/C6H8O5/c1-2-10-6(9)4-3(11-4)5(7)8/h3-4H,2H2,1H3,(H,7,8)
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n/an/a 10.5n/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of papain.


Bioorg Med Chem Lett 10: 2647-51 (2000)

More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50303441
PNG
(9-(3,5-Difluorophenyl)-6-(ethylamino)-9H-purine-2-...)
Show SMILES CCNc1nc(nc2n(cnc12)-c1cc(F)cc(F)c1)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-18-13-12-14(21-11(6-17)20-13)22(7-19-12)10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,18,20,21)
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n/an/a 33.1n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of papaya papain


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50303420
PNG
(6-(3,5-Difluorophenylamino)-9-ethyl-9H-purine-2-ca...)
Show SMILES CCn1cnc2c(Nc3cc(F)cc(F)c3)nc(nc12)C#N
Show InChI InChI=1S/C14H10F2N6/c1-2-22-7-18-12-13(20-11(6-17)21-14(12)22)19-10-4-8(15)3-9(16)5-10/h3-5,7H,2H2,1H3,(H,19,20,21)
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n/an/a 44.7n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of papaya papain


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50157741
PNG
(CHEMBL374508 | E-64 | E64)
Show SMILES CC(C)C[C@H](NC(=O)[C@H]1O[C@@H]1C(O)=O)C(=O)NCCCCN=C(N)N
Show InChI InChI=1S/C15H27N5O5/c1-8(2)7-9(20-13(22)10-11(25-10)14(23)24)12(21)18-5-3-4-6-19-15(16)17/h8-11H,3-7H2,1-2H3,(H,18,21)(H,20,22)(H,23,24)(H4,16,17,19)/t9-,10-,11-/m0/s1
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n/an/a 47n/an/an/an/an/an/a



Federal University of Alfenas

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain by spectrofluorimetry


Citation and Details
More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM50208940
PNG
(5-bromo-pyridin-3-yl furan-2-carboxylate | 5-bromo...)
Show SMILES Brc1cncc(OC(=O)c2ccco2)c1
Show InChI InChI=1S/C10H6BrNO3/c11-7-4-8(6-12-5-7)15-10(13)9-2-1-3-14-9/h1-6H
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n/an/a 50n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus 3C-like Protease


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11234
PNG
((2S)-N-(2-chloro-4-nitrophenyl)-2-{[4-(dimethylami...)
Show SMILES CN(C)c1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(cc1Cl)[N+]([O-])=O
Show InChI InChI=1S/C24H23ClN4O4/c1-28(2)18-10-8-17(9-11-18)23(30)27-22(14-16-6-4-3-5-7-16)24(31)26-21-13-12-19(29(32)33)15-20(21)25/h3-13,15,22H,14H2,1-2H3,(H,26,31)(H,27,30)/t22-/m0/s1
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30 -42.9 60n/an/an/an/a7.025



National Taiwan University



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


Citation and Details
More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM32805
PNG
((5-chloranylpyridin-3-yl) furan-2-carboxylate | (5...)
Show SMILES Clc1cncc(OC(=O)c2ccco2)c1
Show InChI InChI=1S/C10H6ClNO3/c11-7-4-8(6-12-5-7)15-10(13)9-2-1-3-14-9/h1-6H
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n/an/a 60n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease


Citation and Details
More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM50208942
PNG
(5-chloropyridin-3-yl 5-(4-chlorophenyl)furan-2-car...)
Show SMILES Clc1ccc(cc1)-c1ccc(o1)C(=O)Oc1cncc(Cl)c1
Show InChI InChI=1S/C16H9Cl2NO3/c17-11-3-1-10(2-4-11)14-5-6-15(22-14)16(20)21-13-7-12(18)8-19-9-13/h1-9H
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n/an/a 63n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease


Citation and Details
More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM50208939
PNG
(5-chloro-pyridin-3-yl-1H-indole-2-carboxylate | 5-...)
Show SMILES Clc1cncc(OC(=O)c2cc3ccccc3[nH]2)c1
Show InChI InChI=1S/C14H9ClN2O2/c15-10-6-11(8-16-7-10)19-14(18)13-5-9-3-1-2-4-12(9)17-13/h1-8,17H
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n/an/a 65n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50366497
PNG
(CHEMBL1790164)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C=O
Show InChI InChI=1S/C29H40N6O5/c1-3-20(2)25(27(38)33-23(18-36)17-21-11-6-4-7-12-21)35-26(37)24(15-10-16-32-28(30)31)34-29(39)40-19-22-13-8-5-9-14-22/h4-9,11-14,18,20,23-25H,3,10,15-17,19H2,1-2H3,(H,33,38)(H,34,39)(H,35,37)(H4,30,31,32)/t20-,23-,24-,25-/m0/s1
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n/an/a 70n/an/an/an/an/an/a



Institute for Drug Research

Curated by ChEMBL


Assay Description
Ability to inhibit papain was evaluated by amidolytic method using fluorogenic or chromogenic substrates


Bioorg Med Chem Lett 8: 1477-82 (1999)

Checked by Author
More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM50208941
PNG
(5-chloropyridin-3-yl benzo[b]thiophene-2-carboxyla...)
Show SMILES Clc1cncc(OC(=O)c2cc3ccccc3s2)c1
Show InChI InChI=1S/C14H8ClNO2S/c15-10-6-11(8-16-7-10)18-14(17)13-5-9-3-1-2-4-12(9)19-13/h1-8H
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n/an/a 95n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50070495
PNG
(CHEMBL290218 | [(S)-1-((S)-1-Formyl-4-guanidino-bu...)
Show SMILES CC(C)COC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C=O
Show InChI InChI=1S/C20H31N5O4/c1-14(2)13-29-20(28)25-17(11-15-7-4-3-5-8-15)18(27)24-16(12-26)9-6-10-23-19(21)22/h3-5,7-8,12,14,16-17H,6,9-11,13H2,1-2H3,(H,24,27)(H,25,28)(H4,21,22,23)/t16-,17-/m0/s1
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n/an/a 130n/an/an/an/an/an/a



Institute for Drug Research

Curated by ChEMBL


Assay Description
Ability to inhibit papain was evaluated by amidolytic method using fluorogenic or chromogenic substrates


Bioorg Med Chem Lett 8: 1477-82 (1999)

Checked by Author
More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM50208943
PNG
(5-chloropyridin-3-yl benzofuran-2-carboxylate | CH...)
Show SMILES Clc1cncc(OC(=O)c2cc3ccccc3o2)c1
Show InChI InChI=1S/C14H8ClNO3/c15-10-6-11(8-16-7-10)18-14(17)13-5-9-3-1-2-4-12(9)19-13/h1-8H
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n/an/a 170n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50094933
PNG
((S)-Thiirane-2-carboxylic acid methyl ester | CHEM...)
Show SMILES COC(=O)[C@H]1CS1
Show InChI InChI=1S/C4H6O2S/c1-6-4(5)3-2-7-3/h3H,2H2,1H3/t3-/m1/s1
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n/an/a 200n/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of papain.


Bioorg Med Chem Lett 10: 2647-51 (2000)

More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50094934
PNG
(CHEMBL329821 | Oxirane-2,3-dicarboxylic acid dieth...)
Show SMILES CCOC(=O)C1OC1C(=O)OCC
Show InChI InChI=1S/C8H12O5/c1-3-11-7(9)5-6(13-5)8(10)12-4-2/h5-6H,3-4H2,1-2H3
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n/an/a 207n/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of papain.


Bioorg Med Chem Lett 10: 2647-51 (2000)

More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM20120
PNG
((2S)-N-(cyanomethyl)-3-phenyl-2-[(4-phenylphenyl)f...)
Show SMILES O=C(NCC#N)[C@H](Cc1ccccc1)NC(=O)c1ccc(cc1)-c1ccccc1
Show InChI InChI=1S/C24H21N3O2/c25-15-16-26-24(29)22(17-18-7-3-1-4-8-18)27-23(28)21-13-11-20(12-14-21)19-9-5-2-6-10-19/h1-14,22H,16-17H2,(H,26,29)(H,27,28)/t22-/m0/s1
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n/an/a 220n/an/an/an/an/an/a



Radboud University Nijmegen

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50095489
PNG
(CHEMBL275080 | N-(1-Cyano-pyrrolidin-3-yl)-benzene...)
Show SMILES O=S(=O)(NC1CCN(C1)C#N)c1ccccc1
Show InChI InChI=1S/C11H13N3O2S/c12-9-14-7-6-10(8-14)13-17(15,16)11-4-2-1-3-5-11/h1-5,10,13H,6-8H2
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n/an/a 230n/an/an/an/an/an/a



Merck Frosst Centre for Therapeutic Research

Curated by ChEMBL


Assay Description
Inhibitory activity tested against papain at a pH 5.5


J Med Chem 44: 94-104 (2001)

More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM50208938
PNG
(5-chloropyridin-3-yl thiazole-4-carboxylate | 5-ch...)
Show SMILES Clc1cncc(OC(=O)c2cscn2)c1
Show InChI InChI=1S/C9H5ClN2O2S/c10-6-1-7(3-11-2-6)14-9(13)8-4-15-5-12-8/h1-5H
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n/an/a 270n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50048077
PNG
(CHEMBL3357470)
Show SMILES [N-]=[N+]=NCc1ccc(cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
Show InChI InChI=1/C19H18N6O2/c20-10-11-22-19(27)17(12-14-4-2-1-3-5-14)24-18(26)16-8-6-15(7-9-16)13-23-25-21/h1-9,17H,11-13H2,(H,22,27)(H,24,26)/t17-/s2
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n/an/a 270n/an/an/an/an/an/a



Radboud University Nijmegen

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50048079
PNG
(CHEMBL3357955)
Show SMILES Oc1ccc(C[C@H](NC(=O)c2ccc(CN=[N+]=[N-])cc2)C(=O)NCC#N)cc1
Show InChI InChI=1/C19H18N6O3/c20-9-10-22-19(28)17(11-13-3-7-16(26)8-4-13)24-18(27)15-5-1-14(2-6-15)12-23-25-21/h1-8,17,26H,10-12H2,(H,22,28)(H,24,27)/t17-/s2
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n/an/a 280n/an/an/an/an/an/a



Radboud University Nijmegen

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus 3C-like Protease


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11292
PNG
(1,5-dichloro-2-{[2,6-dinitro-4-(trifluoromethyl)be...)
Show SMILES Cc1cc(c(Cl)cc1Cl)S(=O)(=O)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O
Show InChI InChI=1S/C14H7Cl2F3N2O6S/c1-6-2-12(9(16)5-8(6)15)28(26,27)13-10(20(22)23)3-7(14(17,18)19)4-11(13)21(24)25/h2-5H,1H3
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n/an/a 300n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


Citation and Details
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM50208944
PNG
(5-chloropyridin-3-yl 3-methoxybenzoate | 5-chlorop...)
Show SMILES COc1cccc(c1)C(=O)Oc1cncc(Cl)c1
Show InChI InChI=1S/C13H10ClNO3/c1-17-11-4-2-3-9(5-11)13(16)18-12-6-10(14)7-15-8-12/h2-8H,1H3
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n/an/a 340n/an/an/an/an/an/a



University of Alberta

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus 3C-like protease


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50048070
PNG
(CHEMBL3357964)
Show SMILES NCCOCCOCCNC(=O)OC[C@@H]1[C@@H]2CCc3nnn(Cc4ccc(cc4)C(=O)N[C@@H](Cc4ccccc4)C(=O)NCC#N)c3CC[C@H]12
Show InChI InChI=1/C36H46N8O6/c37-14-16-39-35(46)32(22-25-4-2-1-3-5-25)41-34(45)27-8-6-26(7-9-27)23-44-33-13-11-29-28(10-12-31(33)42-43-44)30(29)24-50-36(47)40-17-19-49-21-20-48-18-15-38/h1-9,28-30,32H,10-13,15-24,38H2,(H,39,46)(H,40,47)(H,41,45)/t28-,29+,30-,32+/s2
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n/an/a 350n/an/an/an/an/an/a



Radboud University Nijmegen

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM20119
PNG
((2S)-N-(cyanomethyl)-3-phenyl-2-(phenylformamido)p...)
Show SMILES O=C(NCC#N)[C@H](Cc1ccccc1)NC(=O)c1ccccc1
Show InChI InChI=1S/C18H17N3O2/c19-11-12-20-18(23)16(13-14-7-3-1-4-8-14)21-17(22)15-9-5-2-6-10-15/h1-10,16H,12-13H2,(H,20,23)(H,21,22)/t16-/m0/s1
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n/an/a 360n/an/an/an/an/an/a



Radboud University Nijmegen

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM50055218
PNG
(1-(2-naphthlmethyl) isatin-5-carboxamide | 1-Napht...)
Show SMILES NC(=O)c1ccc2N(Cc3ccc4ccccc4c3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C20H14N2O3/c21-19(24)15-7-8-17-16(10-15)18(23)20(25)22(17)11-12-5-6-13-3-1-2-4-14(13)9-12/h1-10H,11H2,(H2,21,24)
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n/an/a 370n/an/an/an/an/an/a



Peking University

Curated by ChEMBL


Assay Description
Inhibition of SARS CoV 3C-like protease


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50303417
PNG
(4-(Cyclopentylamino)-6-(3,5-difluorophenylamino)-1...)
Show SMILES Fc1cc(F)cc(Nc2nc(NC3CCCC3)nc(n2)C#N)c1
Show InChI InChI=1S/C15H14F2N6/c16-9-5-10(17)7-12(6-9)20-15-22-13(8-18)21-14(23-15)19-11-3-1-2-4-11/h5-7,11H,1-4H2,(H2,19,20,21,22,23)
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n/an/a 389n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of papaya papain


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50303410
PNG
(4-(3-chlorophenylamino)-6-(cyclopentylamino)-1,3,5...)
Show SMILES Clc1cccc(Nc2nc(NC3CCCC3)nc(n2)C#N)c1
Show InChI InChI=1S/C15H15ClN6/c16-10-4-3-7-12(8-10)19-15-21-13(9-17)20-14(22-15)18-11-5-1-2-6-11/h3-4,7-8,11H,1-2,5-6H2,(H2,18,19,20,21,22)
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n/an/a 513n/an/an/an/an/an/a



National Human Genome Research Institute

Curated by ChEMBL


Assay Description
Inhibition of papaya papain


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50094932
PNG
((S)-Thiirane-2-carboxylic acid ethyl ester | CHEMB...)
Show SMILES CCOC(=O)[C@H]1CS1
Show InChI InChI=1S/C5H8O2S/c1-2-7-5(6)4-3-8-4/h4H,2-3H2,1H3/t4-/m1/s1
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n/an/a 570n/an/an/an/an/an/a



University of Würzburg

Curated by ChEMBL


Assay Description
The compound was evaluated for inhibition of papain.


Bioorg Med Chem Lett 10: 2647-51 (2000)

More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM51317
PNG
(1,6-dimethylnaphtho[1,2-g][1]benzofuran-10,11-dion...)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c-2ccc2c(C)cccc12
Show InChI InChI=1S/C18H12O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-8H,1-2H3
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n/an/a 700n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro deubiququitination expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence a...


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50048080
PNG
(CHEMBL3357956)
Show SMILES [N-]=[N+]=NCc1ccc(cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCC#N
Show InChI InChI=1/C20H20N6O2/c21-12-13-23-20(28)18(11-8-15-4-2-1-3-5-15)25-19(27)17-9-6-16(7-10-17)14-24-26-22/h1-7,9-10,18H,8,11,13-14H2,(H,23,28)(H,25,27)/t18-/s2
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n/an/a 710n/an/an/an/an/an/a



Radboud University Nijmegen

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM53072
PNG
((5Z)-3-allyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene...)
Show SMILES CCN1\C(Sc2ccccc12)=C1\SC(=S)N(CC=C)C1=O
Show InChI InChI=1S/C15H14N2OS3/c1-3-9-17-13(18)12(21-15(17)19)14-16(4-2)10-7-5-6-8-11(10)20-14/h3,5-8H,1,4,9H2,2H3/b14-12-
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n/an/a 800n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 30 mins by fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus 3C-like Protease


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11293
PNG
(4-({4-[(2,3,3-trichloroprop-2-enoyl)oxy]benzene}su...)
Show SMILES ClC(Cl)=C(Cl)C(=O)Oc1ccc(cc1)S(=O)(=O)c1ccc(OC(=O)C(Cl)=C(Cl)Cl)cc1
Show InChI InChI=1S/C18H8Cl6O6S/c19-13(15(21)22)17(25)29-9-1-5-11(6-2-9)31(27,28)12-7-3-10(4-8-12)30-18(26)14(20)16(23)24/h1-8H
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n/an/a 900n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


Citation and Details
More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM50167307
PNG
(1-Benzo[b]thiophen-2-ylmethyl-5-iodo-1H-indole-2,3...)
Show SMILES Ic1ccc2N(Cc3cc4ccccc4s3)C(=O)C(=O)c2c1
Show InChI InChI=1S/C17H10INO2S/c18-11-5-6-14-13(8-11)16(20)17(21)19(14)9-12-7-10-3-1-2-4-15(10)22-12/h1-8H,9H2
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n/an/a 950n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Citation and Details
More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM50167309
PNG
(1-Benzo[b]thiophen-2-ylmethyl-7-bromo-1H-indole-2,...)
Show SMILES Brc1cccc2C(=O)C(=O)N(Cc3cc4ccccc4s3)c12
Show InChI InChI=1S/C17H10BrNO2S/c18-13-6-3-5-12-15(13)19(17(21)16(12)20)9-11-8-10-4-1-2-7-14(10)22-11/h1-8H,9H2
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n/an/a 980n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration SARS coronavirus main protease (SARS CoV 3C-like protease)


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50048081
PNG
(CHEMBL3357957)
Show SMILES Oc1ccc(CC[C@H](NC(=O)c2ccc(CN=[N+]=[N-])cc2)C(=O)NCC#N)cc1
Show InChI InChI=1/C20H20N6O3/c21-11-12-23-20(29)18(10-5-14-3-8-17(27)9-4-14)25-19(28)16-6-1-15(2-7-16)13-24-26-22/h1-4,6-9,18,27H,5,10,12-13H2,(H,23,29)(H,25,28)/t18-/s2
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n/an/a 980n/an/an/an/an/an/a



Radboud University Nijmegen

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
SARS Coronavirus 3C-like Protease


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11261
PNG
(dipeptidomimetic unsaturated ester 18c | ethyl (2E...)
Show SMILES CCOC(=O)\C=C\[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)\C=C\c1ccc(cc1)N(C)C
Show InChI InChI=1S/C33H37N3O4/c1-4-40-32(38)22-18-28(23-26-11-7-5-8-12-26)34-33(39)30(24-27-13-9-6-10-14-27)35-31(37)21-17-25-15-19-29(20-16-25)36(2)3/h5-22,28,30H,4,23-24H2,1-3H3,(H,34,39)(H,35,37)/b21-17+,22-18+/t28-,30+/m1/s1
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520 -35.9 1.00E+3n/an/an/an/a7.025



National Taiwan University



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


Citation and Details
More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM50423877
PNG
(DIHYDROTANSHINONE | Dihydrotanshinone I)
Show SMILES C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c(C)cccc12
Show InChI InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3/t10-/m0/s1
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n/an/a 1.20E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro deubiququitination expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate by fluorescence a...


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50048082
PNG
(CHEMBL3357958)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(cc1)-c1ccc(CN=[N+]=[N-])cc1)C(=O)NCC#N
Show InChI InChI=1/C22H24N6O2/c1-15(2)13-20(22(30)25-12-11-23)27-21(29)19-9-7-18(8-10-19)17-5-3-16(4-6-17)14-26-28-24/h3-10,15,20H,12-14H2,1-2H3,(H,25,30)(H,27,29)/t20-/s2
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n/an/a 1.58E+3n/an/an/an/an/an/a



Radboud University Nijmegen

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM83922
PNG
(1,6,6-trimethyl-8,9-dihydro-7H-naphtho[1,2-g][1]be...)
Show SMILES Cc1coc-2c1C(=O)C(=O)c1c3CCCC(C)(C)c3ccc-21
Show InChI InChI=1S/C19H18O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,9H,4-5,8H2,1-3H3
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n/an/a 1.60E+3n/an/an/an/an/an/a



Korea Research Institute of Bioscience and Biotechnology

Curated by ChEMBL


Assay Description
Inhibition of SARS-CoV PLpro expressed in Escherichia coli BL21 (DE3) using Arg-Leu-Arg-Gly-Gly-AMC as substrate preincubated for 30 mins by fluoresc...


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50378032
PNG
(CHEMBL452483 | Guttiferone A)
Show SMILES CC(C)=CCC[C@]1(C)[C@@H](CC=C(C)C)C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccc(O)c(O)c3)C(=O)[C@]1(CC=C(C)C)C2=O
Show InChI InChI=1S/C38H50O6/c1-23(2)11-10-18-36(9)28(14-12-24(3)4)22-37(19-16-25(5)6)33(42)31(32(41)27-13-15-29(39)30(40)21-27)34(43)38(36,35(37)44)20-17-26(7)8/h11-13,15-17,21,28,31,39-40H,10,14,18-20,22H2,1-9H3/t28-,31?,36+,37-,38+/m0/s1
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n/an/a 1.90E+3n/an/an/an/an/an/a



Federal University of Alfenas

Curated by ChEMBL


Assay Description
Inhibition of Carica papaya papain by spectrofluorimetry


Citation and Details
More data for this
Ligand-Target Pair
SARS coronavirus 3C-like proteinase


(SARS coronavirus)
BDBM50167306
PNG
(1-Benzo[b]thiophen-2-ylmethyl-7-nitro-1H-indole-2,...)
Show SMILES [O-][N+](=O)c1cccc2C(=O)C(=O)N(Cc3cc4ccccc4s3)c12
Show InChI InChI=1S/C17H10N2O4S/c20-16-12-5-3-6-13(19(22)23)15(12)18(17(16)21)9-11-8-10-4-1-2-7-14(10)24-11/h1-8H,9H2
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n/an/a 2.00E+3n/an/an/an/an/an/a



Development Center for Biotechnology

Curated by ChEMBL


Assay Description
In vitro inhibitory concentration against SARS coronavirus main protease (SARS CoV 3C-like protease)


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50048072
PNG
(CHEMBL3357962)
Show SMILES CC(C)C[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
Show InChI InChI=1/C19H25N7O3/c1-13(2)10-15(24-17(27)12-23-26-21)19(29)25-16(18(28)22-9-8-20)11-14-6-4-3-5-7-14/h3-7,13,15-16H,9-12H2,1-2H3,(H,22,28)(H,24,27)(H,25,29)/t15-,16-/s2
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n/an/a 2.25E+3n/an/an/an/an/an/a



Radboud University Nijmegen

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50048074
PNG
(CHEMBL3357468)
Show SMILES CC(C)C[C@H](NC(=O)c1ccc(CN=[N+]=[N-])cc1)C(=O)NCC#N
Show InChI InChI=1/C16H20N6O2/c1-11(2)9-14(16(24)19-8-7-17)21-15(23)13-5-3-12(4-6-13)10-20-22-18/h3-6,11,14H,8-10H2,1-2H3,(H,19,24)(H,21,23)/t14-/s2
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n/an/a 2.27E+3n/an/an/an/an/an/a



Radboud University Nijmegen

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry


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Ligand-Target Pair
3C-like proteinase (3CL-PRO)


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM50297254
PNG
(3-[2-(3,4-Dihydroxy-phenyl)-3,5-dihydroxy-4-oxo-4H...)
Show SMILES Oc1ccc(cc1O)-c1oc2cc(OCc3cccc(c3)C#N)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C23H15NO7/c24-10-12-2-1-3-13(6-12)11-30-15-8-18(27)20-19(9-15)31-23(22(29)21(20)28)14-4-5-16(25)17(26)7-14/h1-9,25-27,29H,11H2
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n/an/a 2.70E+3n/an/an/an/an/an/a



Konkuk University

Curated by ChEMBL


Assay Description
Inhibition of SARS coronavirus helicase assessed as duplex-DNA unwinding by FRET based assay


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Ligand-Target Pair
Papain


(Carica papaya)
BDBM50048068
PNG
(CHEMBL3357961)
Show SMILES CC(C)C[C@H](NC(=O)CN=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)NCC#N
Show InChI InChI=1/C16H27N7O3/c1-10(2)7-12(15(25)19-6-5-17)22-16(26)13(8-11(3)4)21-14(24)9-20-23-18/h10-13H,6-9H2,1-4H3,(H,19,25)(H,21,24)(H,22,26)/t12-,13-/s2
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n/an/a 2.71E+3n/an/an/an/an/an/a



Radboud University Nijmegen

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry


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More data for this
Ligand-Target Pair
SARS Coronavirus 3C-like Protease


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11304
PNG
(Compound 2 analog 15 | MurB inhibitor (compound 16...)
Show SMILES FC(F)(F)c1nnc(SC(=O)c2ccc(o2)C#Cc2ccccc2)[nH]1
Show InChI InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)
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n/an/a 3.00E+3n/an/an/an/a7.025



National Defense Medical Center



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


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Ligand-Target Pair
3D
3D Structure (crystal)
SARS Coronavirus 3C-like Protease


(Human SARS coronavirus (SARS-CoV) (Severe acute re...)
BDBM11264
PNG
(N-(3,5-dichlorophenyl)-2-{[4-(2-phenyl-1,3-thiazol...)
Show SMILES Clc1cc(Cl)cc(NC(=O)CSc2nccc(n2)-c2csc(n2)-c2ccccc2)c1
Show InChI InChI=1S/C21H14Cl2N4OS2/c22-14-8-15(23)10-16(9-14)25-19(28)12-30-21-24-7-6-17(27-21)18-11-29-20(26-18)13-4-2-1-3-5-13/h1-11H,12H2,(H,25,28)
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n/an/a 3.00E+3n/an/an/an/a7.025



National Tsing Hua University



Assay Description
The effects of compound on enzyme activity were measured by using a fluorogenic peptide cleavage assay. Enhanced fluorescence caused by cleavage of t...


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More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50048073
PNG
(CHEMBL3357963)
Show SMILES [N-]=[N+]=NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC#N
Show InChI InChI=1/C22H23N7O3/c23-11-12-25-21(31)18(13-16-7-3-1-4-8-16)28-22(32)19(27-20(30)15-26-29-24)14-17-9-5-2-6-10-17/h1-10,18-19H,12-15H2,(H,25,31)(H,27,30)(H,28,32)/t18-,19-/s2
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n/an/a 3.97E+3n/an/an/an/an/an/a



Radboud University Nijmegen

Curated by ChEMBL


Assay Description
Inhibition of papaya papain using Z-Phe-Arg-pNA substrate by spectrophotometry


Citation and Details
More data for this
Ligand-Target Pair
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