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Compile Data Set for Download or QSAR

Found 5 hits with Last Name = 'adwal' and Initial = 'a'   
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-8


(Mus musculus)
BDBM50201035
PNG
(CHEMBL3907636)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C38H53BN6O6/c1-6-25(2)33(44-34(46)29(19-13-14-20-41-45-40)42-36(48)49-24-27-17-11-8-12-18-27)35(47)43-32(21-26-15-9-7-10-16-26)39-50-31-23-28-22-30(37(28,3)4)38(31,5)51-39/h7-12,15-18,25,28-33H,6,13-14,19-24H2,1-5H3,(H,42,48)(H,43,47)(H,44,46)/t25-,28-,29-,30-,31+,32-,33-,38-/m0/s1
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n/an/a 14n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of mouse spleen 20S proteasome beta5i subunit using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15...


ACS Med Chem Lett 7: 1039-1043 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00217
BindingDB Entry DOI: 10.7270/Q2417019
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Mus musculus)
BDBM50069989
PNG
((R)-3-methyl-1-((S)-3-phenyl-2-(pyrazine-2-carboxa...)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O
Show InChI InChI=1S/C19H25BN4O4/c1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t15-,17-/m0/s1
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PubMed
n/an/a 17n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of mouse spleen 20S proteasome beta5i subunit using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15...


ACS Med Chem Lett 7: 1039-1043 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00217
BindingDB Entry DOI: 10.7270/Q2417019
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Proteasome subunit beta type-8


(Mus musculus)
BDBM50201038
PNG
(CHEMBL3898621)
Show SMILES CC1(C)[C@H]2C[C@@H]1[C@]1(C)OB(O[C@@H]1C2)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(OCC=C)cc1)NC(=O)c1ccc([nH]1)C(=O)CCc1ccc(OCC=C)cc1
Show InChI InChI=1S/C47H54BN3O7/c1-6-25-55-35-18-13-31(14-19-35)17-24-40(52)37-22-23-38(49-37)44(53)50-39(27-33-15-20-36(21-16-33)56-26-7-2)45(54)51-43(28-32-11-9-8-10-12-32)48-57-42-30-34-29-41(46(34,3)4)47(42,5)58-48/h6-16,18-23,34,39,41-43,49H,1-2,17,24-30H2,3-5H3,(H,50,53)(H,51,54)/t34-,39-,41-,42+,43-,47-/m0/s1
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n/an/a 113n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of mouse spleen 20S proteasome beta5i subunit using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15...


ACS Med Chem Lett 7: 1039-1043 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00217
BindingDB Entry DOI: 10.7270/Q2417019
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Mus musculus)
BDBM50201036
PNG
(CHEMBL3972546)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN=[N+]=[N-])NC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C35H55BN6O6/c1-8-23(4)30(41-31(43)26(16-12-13-17-38-42-37)39-33(45)46-21-24-14-10-9-11-15-24)32(44)40-29(18-22(2)3)36-47-28-20-25-19-27(34(25,5)6)35(28,7)48-36/h9-11,14-15,22-23,25-30H,8,12-13,16-21H2,1-7H3,(H,39,45)(H,40,44)(H,41,43)/t23-,25-,26-,27-,28+,29-,30-,35-/m0/s1
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n/an/a 118n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of mouse spleen 20S proteasome beta5i subunit using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15...


ACS Med Chem Lett 7: 1039-1043 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00217
BindingDB Entry DOI: 10.7270/Q2417019
More data for this
Ligand-Target Pair
Proteasome subunit beta type-8


(Mus musculus)
BDBM50201037
PNG
(CHEMBL3978175)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(OCC=C)cc1)NC(=O)c1ccc([nH]1)C(=O)CCc1ccc(OCC=C)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
Show InChI InChI=1S/C44H56BN3O7/c1-8-22-52-32-15-10-29(11-16-32)14-21-37(49)34-19-20-35(46-34)41(50)47-36(25-30-12-17-33(18-13-30)53-23-9-2)42(51)48-40(24-28(3)4)45-54-39-27-31-26-38(43(31,5)6)44(39,7)55-45/h8-13,15-20,28,31,36,38-40,46H,1-2,14,21-27H2,3-7H3,(H,47,50)(H,48,51)/t31-,36-,38-,39+,40-,44-/m0/s1
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n/an/a 483n/an/an/an/an/an/a



The University of Adelaide

Curated by ChEMBL


Assay Description
Inhibition of chymotrypsin like activity of mouse spleen 20S proteasome beta5i subunit using Suc-Leu-Leu-Val-Tyr-AMC as substrate preincubated for 15...


ACS Med Chem Lett 7: 1039-1043 (2016)


Article DOI: 10.1021/acsmedchemlett.6b00217
BindingDB Entry DOI: 10.7270/Q2417019
More data for this
Ligand-Target Pair