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Compile Data Set for Download or QSAR

Found 18 hits with Last Name = 'busquet' and Initial = 'm'   
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
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50100134
PNG
(2-(4-Dimethylamino-phenyl)-3,6-dimethyl-benzothiaz...)
Show SMILES CN(C)c1ccc(cc1)-c1sc2cc(C)ccc2[n+]1C
Show InChI InChI=1S/C17H19N2S/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3/h5-11H,1-4H3/q+1
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890n/an/an/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [N-methyl-11C]6-Me-BTA-1 from pre-aggregated amyloid beta (1 to 40) fibrils (unknown origin) after 30 mins by scintillation counting ...


J Nat Prod 80: 278-289 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00643
BindingDB Entry DOI: 10.7270/Q2CR5XCM
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50140172
PNG
(CHEBI:3962 | CHEMBL140 | Curcumin | US9409845, Tab...)
Show SMILES COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
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n/an/a 800n/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human amyloid beta (1 to 40) aggregation after 1 hr by thioflavin-T fluorescence assay


J Nat Prod 80: 278-289 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00643
BindingDB Entry DOI: 10.7270/Q2CR5XCM
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50139772
PNG
(22-oxovincaleukoblastine | leurocristine | vincris...)
Show SMILES CC[C@]1(O)C[C@H]2CN(C1)CCc1c([nH]c3ccccc13)[C@@](C2)(C(=O)OC)c1cc2c(cc1OC)N(C=O)[C@@H]1[C@]22CCN3CC=C[C@](CC)([C@@H]23)[C@@H](OC(C)=O)[C@]1(O)C(=O)OC |r,c:49|
Show InChI InChI=1S/C46H56N4O10/c1-7-42(55)22-28-23-45(40(53)58-5,36-30(14-18-48(24-28)25-42)29-12-9-10-13-33(29)47-36)32-20-31-34(21-35(32)57-4)50(26-51)38-44(31)16-19-49-17-11-15-43(8-2,37(44)49)39(60-27(3)52)46(38,56)41(54)59-6/h9-13,15,20-21,26,28,37-39,47,55-56H,7-8,14,16-19,22-25H2,1-6H3/t28-,37+,38-,39-,42+,43-,44-,45+,46+/m1/s1
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n/an/a 1.80E+3n/an/an/an/an/an/a



UPR 9023 CNRS

Curated by ChEMBL


Assay Description
In vitro inhibition of tubulin polymerization measured as turbidity formed by centrifugation


J Med Chem 41: 1524-30 (1998)


Article DOI: 10.1021/jm970800t
BindingDB Entry DOI: 10.7270/Q2MW2KV5
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50216333
PNG
(CHEBI:67357 | DOLASTATIN-10 | Dolastatin 10 | Dolo...)
Show SMILES [H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1 |r|
Show InChI InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



Laboratoire des M£canismes Mol£culaires des Communications Cellulaires (CNRS UPR 9023)

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of tubulin polymerization.


Bioorg Med Chem Lett 8: 2855-8 (1999)


BindingDB Entry DOI: 10.7270/Q2H41RX7
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50216333
PNG
(CHEBI:67357 | DOLASTATIN-10 | Dolastatin 10 | Dolo...)
Show SMILES [H][C@]1(CCCN1C(=O)C[C@@H](OC)[C@H]([C@@H](C)CC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)c1nccs1 |r|
Show InChI InChI=1S/C42H68N6O6S/c1-13-28(6)37(47(10)42(52)35(26(2)3)45-40(51)36(27(4)5)46(8)9)33(53-11)25-34(49)48-22-17-20-32(48)38(54-12)29(7)39(50)44-31(41-43-21-23-55-41)24-30-18-15-14-16-19-30/h14-16,18-19,21,23,26-29,31-33,35-38H,13,17,20,22,24-25H2,1-12H3,(H,44,50)(H,45,51)/t28-,29+,31-,32-,33+,35-,36-,37-,38+/m0/s1
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n/an/a 2.20E+3n/an/an/an/an/an/a



UPR 9023 CNRS

Curated by ChEMBL


Assay Description
In vitro inhibition of tubulin polymerization measured as turbidity formed by centrifugation


J Med Chem 41: 1524-30 (1998)


Article DOI: 10.1021/jm970800t
BindingDB Entry DOI: 10.7270/Q2MW2KV5
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50472222
PNG
(CHEMBL608244)
Show SMILES CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1C(=O)O[C@@H](C(C)C)C(=O)N1[C@@H](Cc2ccccc2)C(OC)=CC1=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C |r,c:36|
Show InChI InChI=1S/C44H69N5O9/c1-14-29(8)39(47(11)42(53)37(26(2)3)45-41(52)38(27(4)5)46(9)10)34(57-13)25-35(50)48-22-18-21-31(48)44(55)58-40(28(6)7)43(54)49-32(33(56-12)24-36(49)51)23-30-19-16-15-17-20-30/h15-17,19-20,24,26-29,31-32,34,37-40H,14,18,21-23,25H2,1-13H3,(H,45,52)/t29-,31-,32-,34+,37-,38-,39-,40-/m0/s1
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n/an/a 3.60E+3n/an/an/an/an/an/a



UPR 9023 CNRS

Curated by ChEMBL


Assay Description
In vitro inhibition of tubulin polymerization measured as turbidity formed by centrifugation


J Med Chem 41: 1524-30 (1998)


Article DOI: 10.1021/jm970800t
BindingDB Entry DOI: 10.7270/Q2MW2KV5
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50140172
PNG
(CHEBI:3962 | CHEMBL140 | Curcumin | US9409845, Tab...)
Show SMILES COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)c(OC)c2)ccc1O
Show InChI InChI=1S/C21H20O6/c1-26-20-11-14(5-9-18(20)24)3-7-16(22)13-17(23)8-4-15-6-10-19(25)21(12-15)27-2/h3-12,24-25H,13H2,1-2H3/b7-3+,8-4+
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n/an/a 1.00E+4n/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of human amyloid beta (1 to 42) aggregation after 46 to 48 hrs by Thioflavin T fluorescence assay


J Nat Prod 80: 278-289 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00643
BindingDB Entry DOI: 10.7270/Q2CR5XCM
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM212434
PNG
((2R,3R)-3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl...)
Show SMILES O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)c(O)c1
Show InChI InChI=1S/C15H12O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,14-20,22H/t14-,15+/m0/s1
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n/an/a 1.28E+4n/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation by Thioflavin-T fluorescence assay


J Nat Prod 80: 278-289 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00643
BindingDB Entry DOI: 10.7270/Q2CR5XCM
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50472221
PNG
(CHEMBL37030)
Show SMILES [H][C@]1(CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)[C@H](OC)[C@@H](C)C(=O)NC(Cc1ccccc1)c1nccs1
Show InChI InChI=1S/C43H67N7O6S/c1-26(2)34(46-39(52)35(27(3)4)47(8)9)42(54)48(10)36(28(5)6)43(55)50-23-16-20-33(50)41(53)49-22-15-19-32(49)37(56-11)29(7)38(51)45-31(40-44-21-24-57-40)25-30-17-13-12-14-18-30/h12-14,17-18,21,24,26-29,31-37H,15-16,19-20,22-23,25H2,1-11H3,(H,45,51)(H,46,52)/t29-,31?,32+,33+,34+,35+,36+,37-/m1/s1
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n/an/a 1.30E+4n/an/an/an/an/an/a



UPR 9023 CNRS

Curated by ChEMBL


Assay Description
In vitro inhibition of tubulin polymerization measured as turbidity formed by centrifugation


J Med Chem 41: 1524-30 (1998)


Article DOI: 10.1021/jm970800t
BindingDB Entry DOI: 10.7270/Q2MW2KV5
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM15236
PNG
(3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-4H-chr...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1cc(O)c(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O8/c16-6-3-7(17)11-10(4-6)23-15(14(22)13(11)21)5-1-8(18)12(20)9(19)2-5/h1-4,16-20,22H
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n/an/a 1.48E+4n/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation by Thioflavin-T fluorescence assay


J Nat Prod 80: 278-289 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00643
BindingDB Entry DOI: 10.7270/Q2CR5XCM
More data for this
Ligand-Target Pair
Similar to alpha-tubulin isoform 1


(Bos taurus)
BDBM50472220
PNG
(Dolastatin 15 | Dolostatin 15)
Show SMILES COC1=CC(=O)N([C@H]1Cc1ccccc1)C(=O)[C@@H](OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C)C(C)C)C(C)C |r,t:2|
Show InChI InChI=1S/C45H68N6O9/c1-26(2)36(46-40(53)37(27(3)4)47(9)10)42(55)48(11)38(28(5)6)43(56)49-22-16-20-31(49)41(54)50-23-17-21-32(50)45(58)60-39(29(7)8)44(57)51-33(34(59-12)25-35(51)52)24-30-18-14-13-15-19-30/h13-15,18-19,25-29,31-33,36-39H,16-17,20-24H2,1-12H3,(H,46,53)/t31-,32-,33-,36-,37-,38-,39-/m0/s1
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n/an/a 1.70E+4n/an/an/an/an/an/a



UPR 9023 CNRS

Curated by ChEMBL


Assay Description
In vitro inhibition of tubulin polymerization measured as turbidity formed by centrifugation


J Med Chem 41: 1524-30 (1998)


Article DOI: 10.1021/jm970800t
BindingDB Entry DOI: 10.7270/Q2MW2KV5
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/a 2.30E+4n/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of recombinant amyloid beta (1 to 42) fibrils (unknown origin) by thioflavin-T fluorescence assay


J Nat Prod 80: 278-289 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00643
BindingDB Entry DOI: 10.7270/Q2CR5XCM
More data for this
Ligand-Target Pair
Tubulin alpha-1A chain


(Sus scrofa (Pig))
BDBM50072182
PNG
((2S,5S,6R,7S,14R,15S,18S,21S,22R)-2-Benzyl-15-((S)...)
Show SMILES CC[C@H](C)[C@H]1[C@@H](CC(=O)N2CCC[C@H]2[C@H](OC)[C@H](C)C(=O)N[C@@H](Cc2ccccc2)c2nc(cs2)C(=O)O[C@H](C)[C@H](N(C)C)C(=O)N[C@@H](C(C)C)C(=O)N1C)OC
Show InChI InChI=1S/C42H64N6O8S/c1-12-25(4)35-32(54-10)22-33(49)48-20-16-19-31(48)37(55-11)26(5)38(50)43-29(21-28-17-14-13-15-18-28)40-44-30(23-57-40)42(53)56-27(6)36(46(7)8)39(51)45-34(24(2)3)41(52)47(35)9/h13-15,17-18,23-27,29,31-32,34-37H,12,16,19-22H2,1-11H3,(H,43,50)(H,45,51)/t25-,26-,27+,29-,31-,32+,34-,35-,36-,37+/m0/s1
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n/an/a 3.90E+4n/an/an/an/an/an/a



Laboratoire des M£canismes Mol£culaires des Communications Cellulaires (CNRS UPR 9023)

Curated by ChEMBL


Assay Description
Compound was tested in vitro for inhibition of tubulin polymerization


Bioorg Med Chem Lett 8: 2855-8 (1999)


BindingDB Entry DOI: 10.7270/Q2H41RX7
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM7462
PNG
(3,5,7-trihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-...)
Show SMILES Oc1ccc(cc1)-c1oc2cc(O)cc(O)c2c(=O)c1O
Show InChI InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
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n/an/a 7.51E+4n/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation by Thioflavin-T fluorescence assay


J Nat Prod 80: 278-289 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00643
BindingDB Entry DOI: 10.7270/Q2CR5XCM
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM7460
PNG
(2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chrome...)
Show SMILES Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(O)c1)c(O)c2=O
Show InChI InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
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n/an/a 1.25E+5n/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation by Thioflavin-T fluorescence assay


J Nat Prod 80: 278-289 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00643
BindingDB Entry DOI: 10.7270/Q2CR5XCM
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM7458
PNG
(5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-chromen-4-one...)
Show SMILES Oc1ccc(cc1)-c1cc(=O)c2c(O)cc(O)cc2o1
Show InChI InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
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n/an/a 1.76E+5n/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation by Thioflavin-T fluorescence assay


J Nat Prod 80: 278-289 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00643
BindingDB Entry DOI: 10.7270/Q2CR5XCM
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50240348
PNG
((+)-dihydrokaempferol | (2R,3R)-3,5,7-trihydroxy-2...)
Show SMILES O[C@@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)cc1 |r|
Show InChI InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m0/s1
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Article
PubMed
n/an/a>5.00E+5n/an/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation by Thioflavin-T fluorescence assay


J Nat Prod 80: 278-289 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00643
BindingDB Entry DOI: 10.7270/Q2CR5XCM
More data for this
Ligand-Target Pair
Amyloid-beta precursor protein


(Homo sapiens (Human))
BDBM50481119
PNG
(AZD-2184 | CHEMBL570378)
Show SMILES CNc1ccc(cn1)-c1nc2ccc(O)cc2s1
Show InChI InChI=1S/C13H11N3OS/c1-14-12-5-2-8(7-15-12)13-16-10-4-3-9(17)6-11(10)18-13/h2-7,17H,1H3,(H,14,15)
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n/an/an/a 8.40n/an/an/an/an/a



University of Barcelona

Curated by ChEMBL


Assay Description
Displacement of [3H]PIB from human amyloid beta (1 to 40) fibrils after 3 hrs by liquid scintillation counting


J Nat Prod 80: 278-289 (2017)


Article DOI: 10.1021/acs.jnatprod.6b00643
BindingDB Entry DOI: 10.7270/Q2CR5XCM
More data for this
Ligand-Target Pair