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Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Proteasome subunit beta type-1' and Ligand = 'BDBM50458006'   
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
Proteasome subunit beta type-1


(Homo sapiens (Human))
BDBM50458006
PNG
(CHEMBL4213348)
Show SMILES [#6]-[#6]\[#6](=[#6](\c1ccc(-[#8]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1)-c1ccc(-[#8]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1)-c1cccc(-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6](-[#6])=O)c1 |r|
Show InChI InChI=1S/C79H130N28O10/c1-3-59(67(54-27-31-57(32-28-54)116-47-45-106-41-8-4-5-9-42-106)55-29-33-58(34-30-55)117-48-46-107-43-10-6-7-11-44-107)56-20-12-19-53(49-56)50-99-66(109)51-98-60(21-13-35-92-74(80)81)68(110)101-62(23-15-37-94-76(84)85)70(112)103-64(25-17-39-96-78(88)89)72(114)105-65(26-18-40-97-79(90)91)73(115)104-63(24-16-38-95-77(86)87)71(113)102-61(69(111)100-52(2)108)22-14-36-93-75(82)83/h12,19-20,27-34,49,60-65,98H,3-11,13-18,21-26,35-48,50-51H2,1-2H3,(H,99,109)(H,101,110)(H,102,113)(H,103,112)(H,104,115)(H,105,114)(H4,80,81,92)(H4,82,83,93)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H,100,108,111)/t60-,61-,62-,63-,64-,65-/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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antibodypedia
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PC cid
PC sid
UniChem
Article
PubMed
n/an/a 3.30E+3n/an/an/an/an/an/a



Nagahama Institute of Bio-Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay


Eur J Med Chem 146: 636-650 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.045
BindingDB Entry DOI: 10.7270/Q2DF6TV7
More data for this
Ligand-Target Pair
Proteasome subunit beta type-1


(Homo sapiens (Human))
BDBM50458006
PNG
(CHEMBL4213348)
Show SMILES [#6]-[#6]\[#6](=[#6](\c1ccc(-[#8]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1)-c1ccc(-[#8]-[#6]-[#6]-[#7]-2-[#6]-[#6]-[#6]-[#6]-[#6]-[#6]-2)cc1)-c1cccc(-[#6]-[#7]-[#6](=O)-[#6]-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#7]-[#6](-[#7])=[#7])-[#6](=O)-[#7]-[#6](-[#6])=O)c1 |r|
Show InChI InChI=1S/C79H130N28O10/c1-3-59(67(54-27-31-57(32-28-54)116-47-45-106-41-8-4-5-9-42-106)55-29-33-58(34-30-55)117-48-46-107-43-10-6-7-11-44-107)56-20-12-19-53(49-56)50-99-66(109)51-98-60(21-13-35-92-74(80)81)68(110)101-62(23-15-37-94-76(84)85)70(112)103-64(25-17-39-96-78(88)89)72(114)105-65(26-18-40-97-79(90)91)73(115)104-63(24-16-38-95-77(86)87)71(113)102-61(69(111)100-52(2)108)22-14-36-93-75(82)83/h12,19-20,27-34,49,60-65,98H,3-11,13-18,21-26,35-48,50-51H2,1-2H3,(H,99,109)(H,101,110)(H,102,113)(H,103,112)(H,104,115)(H,105,114)(H4,80,81,92)(H4,82,83,93)(H4,84,85,94)(H4,86,87,95)(H4,88,89,96)(H4,90,91,97)(H,100,108,111)/t60-,61-,62-,63-,64-,65-/m0/s1
PDB
MMDB

Reactome pathway
KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
antibodypedia
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a>4.00E+4n/an/an/an/an/an/a



Nagahama Institute of Bio-Science and Technology

Curated by ChEMBL


Assay Description
Inhibition of PGPH activity of human 26S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay


Eur J Med Chem 146: 636-650 (2018)


Article DOI: 10.1016/j.ejmech.2018.01.045
BindingDB Entry DOI: 10.7270/Q2DF6TV7
More data for this
Ligand-Target Pair