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Compile Data Set for Download or QSAR

Found 4 hits Enz. Inhib. hit(s) with Target = 'Proteasome subunit beta type-9' and Ligand = 'BDBM50538161'   
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-9


(Homo sapiens (Human))
BDBM50538161
PNG
(CHEMBL4646371)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(=O)[C@@]1(C)CO1 |r|
Show InChI InChI=1S/C27H38N4O6/c1-17(2)13-20(24(34)27(4)16-37-27)29-25(35)21(14-19-9-6-5-7-10-19)30-26(36)22-11-8-12-31(22)23(33)15-28-18(3)32/h5-7,9-10,17,20-22H,8,11-16H2,1-4H3,(H,28,32)(H,29,35)(H,30,36)/t20-,21-,22-,27+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 31n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S proteasome LMP2 activity in human RPMI-8226 cells using Ac-PAL-AMC as fluorogenic substrate incubated for 72 hrs by fluoresce...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00291
BindingDB Entry DOI: 10.7270/Q2RX9GWM
More data for this
Ligand-Target Pair
Proteasome subunit beta type-9


(Homo sapiens (Human))
BDBM50538161
PNG
(CHEMBL4646371)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(=O)[C@@]1(C)CO1 |r|
Show InChI InChI=1S/C27H38N4O6/c1-17(2)13-20(24(34)27(4)16-37-27)29-25(35)21(14-19-9-6-5-7-10-19)30-26(36)22-11-8-12-31(22)23(33)15-28-18(3)32/h5-7,9-10,17,20-22H,8,11-16H2,1-4H3,(H,28,32)(H,29,35)(H,30,36)/t20-,21-,22-,27+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 103n/an/an/an/an/an/a



University of Kentucky

Curated by ChEMBL


Assay Description
Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis


J Med Chem 63: 3763-3783 (2020)


Article DOI: 10.1021/acs.jmedchem.0c00416
BindingDB Entry DOI: 10.7270/Q2HH6PM2
More data for this
Ligand-Target Pair
Proteasome subunit beta type-9


(Homo sapiens (Human))
BDBM50538161
PNG
(CHEMBL4646371)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(=O)[C@@]1(C)CO1 |r|
Show InChI InChI=1S/C27H38N4O6/c1-17(2)13-20(24(34)27(4)16-37-27)29-25(35)21(14-19-9-6-5-7-10-19)30-26(36)22-11-8-12-31(22)23(33)15-28-18(3)32/h5-7,9-10,17,20-22H,8,11-16H2,1-4H3,(H,28,32)(H,29,35)(H,30,36)/t20-,21-,22-,27+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 105n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S proteasome LMP2 using Ac-PAL-AMC as fluorogenic substrate measured every minute for 1 hr by fluorescence assay


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00291
BindingDB Entry DOI: 10.7270/Q2RX9GWM
More data for this
Ligand-Target Pair
Proteasome subunit beta type-9


(Homo sapiens (Human))
BDBM50538161
PNG
(CHEMBL4646371)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CNC(C)=O)C(=O)[C@@]1(C)CO1 |r|
Show InChI InChI=1S/C27H38N4O6/c1-17(2)13-20(24(34)27(4)16-37-27)29-25(35)21(14-19-9-6-5-7-10-19)30-26(36)22-11-8-12-31(22)23(33)15-28-18(3)32/h5-7,9-10,17,20-22H,8,11-16H2,1-4H3,(H,28,32)(H,29,35)(H,30,36)/t20-,21-,22-,27+/m0/s1
PDB

KEGG

UniProtKB/SwissProt

B.MOAD
DrugBank
GoogleScholar
AffyNet 
PC cid
PC sid
UniChem
Article
PubMed
n/an/a 213n/an/an/an/an/an/a


TBA

Assay Description
Inhibition of human 20S proteasome LMP2 activity in human RPMI-8226 cells overexpressing ABCB1 using Ac-PAL-AMC as fluorogenic substrate incubated fo...


Citation and Details

Article DOI: 10.1021/acs.jmedchem.1c00291
BindingDB Entry DOI: 10.7270/Q2RX9GWM
More data for this
Ligand-Target Pair