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Compile Data Set for Download or QSAR

Found 8 hits Enz. Inhib. hit(s) with Target = 'Alpha-crystallin B chain'   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Alpha-crystallin B chain


(Homo sapiens)
BDBM50459235
PNG
(CHEMBL4218328)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C
Show InChI InChI=1S/C30H50O2/c1-20(10-9-16-26(2,3)32)21-13-18-30(8)23-11-12-24-27(4,5)25(31)15-17-28(24,6)22(23)14-19-29(21,30)7/h11,14,20-21,24-25,31-32H,9-10,12-13,15-19H2,1-8H3/t20-,21-,24+,25+,28-,29-,30+/m1/s1
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n/an/an/an/a 64n/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracellular protein aggregation expressed in human HeLa cells or HLE-B3 cell...


J Med Chem 61: 8693-8706 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00705
BindingDB Entry DOI: 10.7270/Q2JQ13NZ
More data for this
Ligand-Target Pair
Alpha-crystallin B chain


(Homo sapiens)
BDBM50459236
PNG
(CHEMBL4203007)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
Show InChI InChI=1S/C30H52O2/c1-20(10-9-16-26(2,3)32)21-13-18-30(8)23-11-12-24-27(4,5)25(31)15-17-28(24,6)22(23)14-19-29(21,30)7/h20-21,24-25,31-32H,9-19H2,1-8H3/t20-,21-,24+,25+,28-,29-,30+/m1/s1
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n/an/an/an/a 57n/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracellular protein aggregation expressed in human HeLa cells or HLE-B3 cell...


J Med Chem 61: 8693-8706 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00705
BindingDB Entry DOI: 10.7270/Q2JQ13NZ
More data for this
Ligand-Target Pair
Alpha-crystallin B chain


(Homo sapiens)
BDBM50459237
PNG
(CHEMBL4209249)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](F)[C@@H](O)C(C)(C)[C@@H]1CC3
Show InChI InChI=1S/C30H51FO2/c1-19(10-9-15-26(2,3)33)20-13-16-30(8)22-11-12-24-27(4,5)25(32)23(31)18-28(24,6)21(22)14-17-29(20,30)7/h19-20,23-25,32-33H,9-18H2,1-8H3/t19-,20-,23-,24+,25-,28-,29-,30+/m1/s1
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n/an/an/an/a 26n/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracellular protein aggregation expressed in human HeLa cells or HLE-B3 cell...


J Med Chem 61: 8693-8706 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00705
BindingDB Entry DOI: 10.7270/Q2JQ13NZ
More data for this
Ligand-Target Pair
Alpha-crystallin B chain


(Homo sapiens)
BDBM50459240
PNG
(CHEMBL4205794)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CCC(=O)C(C)(C)[C@@H]1CC3
Show InChI InChI=1S/C30H50O2/c1-20(10-9-16-26(2,3)32)21-13-18-30(8)23-11-12-24-27(4,5)25(31)15-17-28(24,6)22(23)14-19-29(21,30)7/h20-21,24,32H,9-19H2,1-8H3/t20-,21-,24+,28-,29-,30+/m1/s1
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n/an/an/an/a 106n/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracellular protein aggregation expressed in human HeLa cells or HLE-B3 cell...


J Med Chem 61: 8693-8706 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00705
BindingDB Entry DOI: 10.7270/Q2JQ13NZ
More data for this
Ligand-Target Pair
Alpha-crystallin B chain


(Homo sapiens)
BDBM50459238
PNG
(CHEBI:16521 | LANOSTEROL | Lanostereol)
Show SMILES C[C@H](CCC=C(C)C)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
Show InChI InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-18-30(8)24-12-13-25-27(4,5)26(31)16-17-28(25,6)23(24)15-19-29(22,30)7/h10,21-22,25-26,31H,9,11-19H2,1-8H3/t21-,22-,25+,26+,28-,29-,30+/m1/s1
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KEGG
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n/an/an/an/a 1.42E+3n/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracellular protein aggregation expressed in human HeLa cells or HLE-B3 cell...


J Med Chem 61: 8693-8706 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00705
BindingDB Entry DOI: 10.7270/Q2JQ13NZ
More data for this
Ligand-Target Pair
Alpha-crystallin B chain


(Homo sapiens)
BDBM50459239
PNG
(CHEMBL4204376)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)C[C@@H](F)[C@H](O)C(C)(C)[C@@H]1CC3
Show InChI InChI=1S/C30H51FO2/c1-19(10-9-15-26(2,3)33)20-13-16-30(8)22-11-12-24-27(4,5)25(32)23(31)18-28(24,6)21(22)14-17-29(20,30)7/h19-20,23-25,32-33H,9-18H2,1-8H3/t19-,20-,23-,24+,25+,28-,29-,30+/m1/s1
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n/an/an/an/a 18n/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracellular protein aggregation expressed in human HeLa cells or HLE-B3 cell...


J Med Chem 61: 8693-8706 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00705
BindingDB Entry DOI: 10.7270/Q2JQ13NZ
More data for this
Ligand-Target Pair
Alpha-crystallin B chain


(Homo sapiens)
BDBM50459236
PNG
(CHEMBL4203007)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC3
Show InChI InChI=1S/C30H52O2/c1-20(10-9-16-26(2,3)32)21-13-18-30(8)23-11-12-24-27(4,5)25(31)15-17-28(24,6)22(23)14-19-29(21,30)7/h20-21,24-25,31-32H,9-19H2,1-8H3/t20-,21-,24+,25+,28-,29-,30+/m1/s1
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n/an/an/an/a 3.12E+3n/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Induction of redissolving of aggregated alpha-crystallin B R120G mutant (unknown origin) incubated for 24 hrs by ThT-fluorescence based assay


J Med Chem 61: 8693-8706 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00705
BindingDB Entry DOI: 10.7270/Q2JQ13NZ
More data for this
Ligand-Target Pair
Alpha-crystallin B chain


(Homo sapiens)
BDBM20182
PNG
((1S,2R,5S,10S,11S,14R,15R)-14-[(2R)-6-hydroxy-6-me...)
Show SMILES C[C@H](CCCC(C)(C)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Show InChI InChI=1S/C27H46O2/c1-18(7-6-14-25(2,3)29)22-10-11-23-21-9-8-19-17-20(28)12-15-26(19,4)24(21)13-16-27(22,23)5/h8,18,20-24,28-29H,6-7,9-17H2,1-5H3/t18-,20+,21+,22-,23+,24+,26+,27-/m1/s1
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Article
PubMed
n/an/an/an/a 320n/an/an/an/a



Zhejiang University

Curated by ChEMBL


Assay Description
Inhibition of alpha-crystallin B R120G mutant (unknown origin)-induced intracellular protein aggregation expressed in human HeLa cells or HLE-B3 cell...


J Med Chem 61: 8693-8706 (2018)


Article DOI: 10.1021/acs.jmedchem.8b00705
BindingDB Entry DOI: 10.7270/Q2JQ13NZ
More data for this
Ligand-Target Pair