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PubMed code 18789705

Compile data set for download or QSAR
Found 6 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Papain


(Carica papaya)
BDBM50265074
PNG
(CHEMBL525792 | Cbz-Phe-[Gly-cis epoxy-Gly]-Ala-Ala...)
Show SMILES COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C[C@H]1O[C@H]1CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H36N4O8/c1-18(26(35)32-19(2)28(37)39-3)31-25(34)15-23-24(41-23)16-30-27(36)22(14-20-10-6-4-7-11-20)33-29(38)40-17-21-12-8-5-9-13-21/h4-13,18-19,22-24H,14-17H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,33,38)/t18-,19-,22-,23+,24-/m0/s1
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Article
PubMed
1.80E+4n/an/an/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Binding affinity to Carica papaya papain treated up to 2 hrs at 25 degC by Dixon plot


Bioorg Med Chem 16: 9032-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.031
BindingDB Entry DOI: 10.7270/Q2XP74SH
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50265073
PNG
(CHEMBL500638 | Cbz-Phe-[Gly-trans epoxy-Gly]-Ala-A...)
Show SMILES COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C[C@@H]1O[C@H]1CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H36N4O8/c1-18(26(35)32-19(2)28(37)39-3)31-25(34)15-23-24(41-23)16-30-27(36)22(14-20-10-6-4-7-11-20)33-29(38)40-17-21-12-8-5-9-13-21/h4-13,18-19,22-24H,14-17H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,33,38)/t18-,19-,22-,23-,24-/m0/s1
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Article
PubMed
7.30E+4n/an/an/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Binding affinity to Carica papaya papain treated up to 2 hrs at 25 degC by Dixon plot


Bioorg Med Chem 16: 9032-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.031
BindingDB Entry DOI: 10.7270/Q2XP74SH
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50265074
PNG
(CHEMBL525792 | Cbz-Phe-[Gly-cis epoxy-Gly]-Ala-Ala...)
Show SMILES COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C[C@H]1O[C@H]1CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H36N4O8/c1-18(26(35)32-19(2)28(37)39-3)31-25(34)15-23-24(41-23)16-30-27(36)22(14-20-10-6-4-7-11-20)33-29(38)40-17-21-12-8-5-9-13-21/h4-13,18-19,22-24H,14-17H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,33,38)/t18-,19-,22-,23+,24-/m0/s1
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Article
PubMed
9.40E+4n/an/an/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Binding affinity to cathepsin B (unknown origin) treated up to 2 hrs at 37degC by Dixon plot


Bioorg Med Chem 16: 9032-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.031
BindingDB Entry DOI: 10.7270/Q2XP74SH
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50265073
PNG
(CHEMBL500638 | Cbz-Phe-[Gly-trans epoxy-Gly]-Ala-A...)
Show SMILES COC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C[C@@H]1O[C@H]1CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Show InChI InChI=1S/C29H36N4O8/c1-18(26(35)32-19(2)28(37)39-3)31-25(34)15-23-24(41-23)16-30-27(36)22(14-20-10-6-4-7-11-20)33-29(38)40-17-21-12-8-5-9-13-21/h4-13,18-19,22-24H,14-17H2,1-3H3,(H,30,36)(H,31,34)(H,32,35)(H,33,38)/t18-,19-,22-,23-,24-/m0/s1
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Article
PubMed
2.44E+5n/an/an/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Binding affinity to cathepsin B (unknown origin) treated up to 2 hrs at 37degC by Dixon plot


Bioorg Med Chem 16: 9032-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.031
BindingDB Entry DOI: 10.7270/Q2XP74SH
More data for this
Ligand-Target Pair
Papain


(Carica papaya)
BDBM50265075
PNG
(CHEMBL498580 | Cbz-Phe-Gly-epoxide)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CO1)OCc1ccccc1
Show InChI InChI=1S/C20H22N2O4/c23-19(21-12-17-14-25-17)18(11-15-7-3-1-4-8-15)22-20(24)26-13-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,23)(H,22,24)/t17?,18-/m0/s1
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UniChem

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Article
PubMed
3.90E+5n/an/an/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Binding affinity to Carica papaya papain treated up to 2 hrs at 25 degC by Dixon plot


Bioorg Med Chem 16: 9032-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.031
BindingDB Entry DOI: 10.7270/Q2XP74SH
More data for this
Ligand-Target Pair
Cathepsin (B and K)


(Homo sapiens)
BDBM50265075
PNG
(CHEMBL498580 | Cbz-Phe-Gly-epoxide)
Show SMILES O=C(N[C@@H](Cc1ccccc1)C(=O)NCC1CO1)OCc1ccccc1
Show InChI InChI=1S/C20H22N2O4/c23-19(21-12-17-14-25-17)18(11-15-7-3-1-4-8-15)22-20(24)26-13-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,21,23)(H,22,24)/t17?,18-/m0/s1
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Article
PubMed
1.02E+6n/an/an/an/an/an/an/an/a



Bar Ilan University

Curated by ChEMBL


Assay Description
Binding affinity to cathepsin B (unknown origin) treated up to 2 hrs at 37degC by Dixon plot


Bioorg Med Chem 16: 9032-9 (2008)


Article DOI: 10.1016/j.bmc.2008.08.031
BindingDB Entry DOI: 10.7270/Q2XP74SH
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%