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Compile Data Set for Download or QSAR

Found 1074 hits with Last Name = 'baell' and Initial = 'jb'   
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
Glutathione transferase omega 1


(Homo sapiens (Human))
BDBM50458516
PNG
(CHEMBL4210652)
Show SMILES CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
Show InChI InChI=1S/C10H12Cl2N2O3S/c1-14(2)18(16,17)9-5-7(3-4-8(9)12)13-10(15)6-11/h3-5H,6H2,1-2H3,(H,13,15)
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440n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione ...


J Med Chem 63: 2894-2914 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutathione transferase omega 1


(Homo sapiens (Human))
BDBM50527166
PNG
(CHEMBL4589666)
Show SMILES FC(F)(F)c1ccc(NC(=O)CCl)cc1S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C13H14ClF3N2O4S/c14-8-12(20)18-9-1-2-10(13(15,16)17)11(7-9)24(21,22)19-3-5-23-6-4-19/h1-2,7H,3-6,8H2,(H,18,20)
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610n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione ...


J Med Chem 63: 2894-2914 (2020)

More data for this
Ligand-Target Pair
Glutathione transferase omega 1


(Homo sapiens (Human))
BDBM50527182
PNG
(CHEMBL4458115)
Show SMILES CN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1C(F)(F)F
Show InChI InChI=1S/C11H12ClF3N2O3S/c1-17(2)21(19,20)9-5-7(16-10(18)6-12)3-4-8(9)11(13,14)15/h3-5H,6H2,1-2H3,(H,16,18)
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1.20E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione ...


J Med Chem 63: 2894-2914 (2020)

More data for this
Ligand-Target Pair
Glutathione transferase omega 1


(Homo sapiens (Human))
BDBM50527163
PNG
(CHEMBL4445050)
Show SMILES COCCNS(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
Show InChI InChI=1S/C11H14Cl2N2O4S/c1-19-5-4-14-20(17,18)10-6-8(2-3-9(10)13)15-11(16)7-12/h2-3,6,14H,4-5,7H2,1H3,(H,15,16)
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2.50E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione ...


J Med Chem 63: 2894-2914 (2020)

More data for this
Ligand-Target Pair
Glutathione transferase omega 1


(Homo sapiens (Human))
BDBM50527184
PNG
(CHEMBL4454026)
Show SMILES CC(C)NS(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
Show InChI InChI=1S/C11H14Cl2N2O3S/c1-7(2)15-19(17,18)10-5-8(3-4-9(10)13)14-11(16)6-12/h3-5,7,15H,6H2,1-2H3,(H,14,16)
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4.80E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione ...


J Med Chem 63: 2894-2914 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutathione transferase omega 1


(Homo sapiens (Human))
BDBM50527185
PNG
(CHEMBL4580168)
Show SMILES CN(C)S(=O)(=O)c1cc(ccc1Cl)C1CO1
Show InChI InChI=1S/C10H12ClNO3S/c1-12(2)16(13,14)10-5-7(9-6-15-9)3-4-8(10)11/h3-5,9H,6H2,1-2H3
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5.00E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione ...


J Med Chem 63: 2894-2914 (2020)

More data for this
Ligand-Target Pair
Glutathione transferase omega 1


(Homo sapiens (Human))
BDBM50527167
PNG
(CHEMBL4445668)
Show SMILES ClCC(=O)Nc1ccc(Cl)c(c1)S(=O)(=O)N1CCOCC1
Show InChI InChI=1S/C12H14Cl2N2O4S/c13-8-12(17)15-9-1-2-10(14)11(7-9)21(18,19)16-3-5-20-6-4-16/h1-2,7H,3-6,8H2,(H,15,17)
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6.70E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione ...


J Med Chem 63: 2894-2914 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutathione transferase omega 1


(Homo sapiens (Human))
BDBM50527162
PNG
(CHEMBL4458365)
Show SMILES COCCN(C)S(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
Show InChI InChI=1S/C12H16Cl2N2O4S/c1-16(5-6-20-2)21(18,19)11-7-9(3-4-10(11)14)15-12(17)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,15,17)
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6.90E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione ...


J Med Chem 63: 2894-2914 (2020)

More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Glutathione transferase omega 1


(Homo sapiens (Human))
BDBM50527165
PNG
(CHEMBL4554461)
Show SMILES CN(C)S(=O)(=O)c1cc(CS(F)(=O)=O)ccc1Cl
Show InChI InChI=1S/C9H11ClFNO4S2/c1-12(2)18(15,16)9-5-7(3-4-8(9)10)6-17(11,13)14/h3-5H,6H2,1-2H3
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9.60E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione ...


J Med Chem 63: 2894-2914 (2020)

More data for this
Ligand-Target Pair
Glutathione transferase omega 1


(Homo sapiens (Human))
BDBM50527169
PNG
(CHEMBL4437777)
Show SMILES COCCCNS(=O)(=O)c1cc(NC(=O)CCl)ccc1Cl
Show InChI InChI=1S/C12H16Cl2N2O4S/c1-20-6-2-5-15-21(18,19)11-7-9(3-4-10(11)14)16-12(17)8-13/h3-4,7,15H,2,5-6,8H2,1H3,(H,16,17)
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9.90E+3n/an/an/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of recombinant GSTO1-1 (unknown origin) expressed in Escherichia coli assessed as inhibitor constant using S-(4-nitrophenacyl)glutathione ...


J Med Chem 63: 2894-2914 (2020)

More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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n/an/a 0.5n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay


J Med Chem 56: 5514-40 (2014)


Article DOI: 10.1021/jm400556w
BindingDB Entry DOI: 10.7270/Q2X92CQT
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50020938
PNG
(CHEMBL3287301)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccccc1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C30H26N4O4S2/c35-27(33-29-31-23-12-4-5-13-24(23)39-29)21-11-6-8-19-15-16-34(18-22(19)21)30-32-26(28(36)37)25(40-30)14-7-17-38-20-9-2-1-3-10-20/h1-6,8-13H,7,14-18H2,(H,36,37)(H,31,33,35)
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n/an/a 1n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay


ACS Med Chem Lett 5: 662-7 (2014)


Article DOI: 10.1021/ml500030p
BindingDB Entry DOI: 10.7270/Q2KP83QG
More data for this
Ligand-Target Pair
Apoptosis Regulator Bcl-xL


(Homo sapiens (Human))
BDBM109236
PNG
(WEHI-539)
Show SMILES NCc1ccc(OCCCc2sc(nc2C(O)=O)-c2ccc3CCCC(=NNc4nc5ccccc5s4)c3c2)cc1
Show InChI InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)
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n/an/a 1.10n/an/an/an/a7.425



Walter and Eliza Hall Institute of Medical Research, Parkville, Victoria, Australia



Assay Description
Each 384-well plate was prepared with 4.75 µL of working assay buffer (50 mM HEPES, 10 mM DTT, 100 mM NaCl, 0.05% Tween029 and 0.1 mg/mL casein,...


Nat Chem Biol 9: 390-7 (2013)


Article DOI: 10.1038/nchembio.1246
BindingDB Entry DOI: 10.7270/Q2QJ7FZ7
More data for this
Ligand-Target Pair
Apoptosis Regulator Bcl-xL


(Homo sapiens (Human))
BDBM109235
PNG
((E)-2-(8-(2-(Benzo[d]thiazol-2-yl)hydrazono)-5,6,7...)
Show SMILES OC(=O)c1nc(sc1CCCCc1ccccc1)-c1ccc2CCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C31H28N4O2S2/c36-30(37)28-27(16-6-4-11-20-9-2-1-3-10-20)38-29(33-28)22-18-17-21-12-8-14-24(23(21)19-22)34-35-31-32-25-13-5-7-15-26(25)39-31/h1-3,5,7,9-10,13,15,17-19H,4,6,8,11-12,14,16H2,(H,32,35)(H,36,37)
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n/an/a 1.5n/an/an/an/a7.425



Walter and Eliza Hall Institute of Medical Research, Parkville, Victoria, Australia



Assay Description
Each 384-well plate was prepared with 4.75 µL of working assay buffer (50 mM HEPES, 10 mM DTT, 100 mM NaCl, 0.05% Tween029 and 0.1 mg/mL casein,...


Nat Chem Biol 9: 390-7 (2013)


Article DOI: 10.1038/nchembio.1246
BindingDB Entry DOI: 10.7270/Q2QJ7FZ7
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50518833
PNG
(CHEMBL4528993)
Show SMILES Fc1cc(cc(c1)-c1ccccn1)C(=O)NNS(=O)(=O)c1ccccc1
Show InChI InChI=1S/C18H14FN3O3S/c19-15-11-13(17-8-4-5-9-20-17)10-14(12-15)18(23)21-22-26(24,25)16-6-2-1-3-7-16/h1-12,22H,(H,21,23)
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n/an/a 2n/an/an/an/an/an/a



Cancer Therapeutics CRC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 62: 7146-7159 (2019)

More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50339783
PNG
(CHEMBL1689145 | N-(7-{4-[2-(4-Chloro-phenyl)-5,5-d...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(CC2=C(CCC(C)(C)C2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C46H53ClF3N7O4S3/c1-45(2)20-18-39(32-10-12-34(47)13-11-32)33(28-45)29-56-22-24-57(25-23-56)36-14-16-40-42(26-36)51-31-52-44(40)54-64(60,61)38-15-17-41(43(27-38)63(58,59)46(48,49)50)53-35(19-21-55(3)4)30-62-37-8-6-5-7-9-37/h5-17,26-27,31,35,53H,18-25,28-30H2,1-4H3,(H,51,52,54)/t35-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaSCREEN competitive assay


J Med Chem 54: 1914-26 (2011)


Article DOI: 10.1021/jm101596e
BindingDB Entry DOI: 10.7270/Q27P8ZP8
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaSCREEN competitive assay


J Med Chem 54: 1914-26 (2011)


Article DOI: 10.1021/jm101596e
BindingDB Entry DOI: 10.7270/Q27P8ZP8
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50339781
PNG
(CHEMBL1689143 | N-(7-{4-[2-(4-Chloro-phenyl)-5,5-d...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(CC2=C(CCC(C)(C)C2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C45H53ClN8O4S2/c1-45(2)20-18-39(32-10-12-34(46)13-11-32)33(28-45)29-52-22-24-53(25-23-52)36-14-16-40-42(26-36)47-31-48-44(40)50-60(57,58)38-15-17-41(43(27-38)54(55)56)49-35(19-21-51(3)4)30-59-37-8-6-5-7-9-37/h5-17,26-27,31,35,49H,18-25,28-30H2,1-4H3,(H,47,48,50)/t35-/m1/s1
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n/an/a 3n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaSCREEN competitive assay


J Med Chem 54: 1914-26 (2011)


Article DOI: 10.1021/jm101596e
BindingDB Entry DOI: 10.7270/Q27P8ZP8
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50020936
PNG
(CHEMBL3287299)
Show SMILES OC(=O)c1nc(ccc1\C=C\Cc1ccccc1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C32H26N4O3S/c37-30(35-32-33-26-14-4-5-15-27(26)40-32)24-13-7-11-22-18-19-36(20-25(22)24)28-17-16-23(29(34-28)31(38)39)12-6-10-21-8-2-1-3-9-21/h1-9,11-17H,10,18-20H2,(H,38,39)(H,33,35,37)/b12-6+
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n/an/a 4n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay


ACS Med Chem Lett 5: 662-7 (2014)


Article DOI: 10.1021/ml500030p
BindingDB Entry DOI: 10.7270/Q2KP83QG
More data for this
Ligand-Target Pair
Apoptosis Regulator Bcl-xL


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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n/an/a 5n/an/an/an/a7.425



Walter and Eliza Hall Institute of Medical Research, Parkville, Victoria, Australia



Assay Description
Each 384-well plate was prepared with 4.75 µL of working assay buffer (50 mM HEPES, 10 mM DTT, 100 mM NaCl, 0.05% Tween029 and 0.1 mg/mL casein,...


Nat Chem Biol 9: 390-7 (2013)


Article DOI: 10.1038/nchembio.1246
BindingDB Entry DOI: 10.7270/Q2QJ7FZ7
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50339783
PNG
(CHEMBL1689145 | N-(7-{4-[2-(4-Chloro-phenyl)-5,5-d...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(CC2=C(CCC(C)(C)C2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C46H53ClF3N7O4S3/c1-45(2)20-18-39(32-10-12-34(47)13-11-32)33(28-45)29-56-22-24-57(25-23-56)36-14-16-40-42(26-36)51-31-52-44(40)54-64(60,61)38-15-17-41(43(27-38)63(58,59)46(48,49)50)53-35(19-21-55(3)4)30-62-37-8-6-5-7-9-37/h5-17,26-27,31,35,53H,18-25,28-30H2,1-4H3,(H,51,52,54)/t35-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay


J Med Chem 54: 1914-26 (2011)


Article DOI: 10.1021/jm101596e
BindingDB Entry DOI: 10.7270/Q27P8ZP8
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50527224
PNG
(CHEMBL4468833)
Show SMILES COc1cc(cc(c1)-c1ccccn1)C(=O)NNS(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C19H16FN3O4S/c1-27-15-11-13(17-7-4-5-9-21-17)10-14(12-15)19(24)22-23-28(25,26)18-8-3-2-6-16(18)20/h2-12,23H,1H3,(H,22,24)
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n/an/a 5n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 63: 4655-4684 (2020)

More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50527244
PNG
(CHEMBL4437798)
Show SMILES Fc1ccccc1S(=O)(=O)NNC(=O)c1cc(Cl)cc(c1)-c1ccco1
Show InChI InChI=1S/C17H12ClFN2O4S/c18-13-9-11(15-5-3-7-25-15)8-12(10-13)17(22)20-21-26(23,24)16-6-2-1-4-14(16)19/h1-10,21H,(H,20,22)
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n/an/a 5.5n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 63: 4655-4684 (2020)

More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50527381
PNG
(CHEMBL4466823)
Show SMILES Fc1ccccc1S(=O)(=O)NNC(=O)c1cccc(c1)-c1ccccn1
Show InChI InChI=1S/C18H14FN3O3S/c19-15-8-1-2-10-17(15)26(24,25)22-21-18(23)14-7-5-6-13(12-14)16-9-3-4-11-20-16/h1-12,22H,(H,21,23)
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n/an/a 6n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 63: 4655-4684 (2020)

More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50339779
PNG
(CHEMBL1689141 | N-{7-[4-(4'-Chloro-biphenyl-2-ylme...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C44H45ClF3N7O4S3/c1-53(2)21-20-34(29-60-36-9-4-3-5-10-36)51-40-19-17-37(27-42(40)61(56,57)44(46,47)48)62(58,59)52-43-39-18-16-35(26-41(39)49-30-50-43)55-24-22-54(23-25-55)28-32-8-6-7-11-38(32)31-12-14-33(45)15-13-31/h3-19,26-27,30,34,51H,20-25,28-29H2,1-2H3,(H,49,50,52)/t34-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaSCREEN competitive assay


J Med Chem 54: 1914-26 (2011)


Article DOI: 10.1021/jm101596e
BindingDB Entry DOI: 10.7270/Q27P8ZP8
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50436680
PNG
(CHEMBL2398255)
Show SMILES OC(=O)c1cccc(n1)-c1ccc2NCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C22H17N5O2S/c28-21(29)19-6-3-5-15(24-19)13-8-9-16-14(12-13)17(10-11-23-16)26-27-22-25-18-4-1-2-7-20(18)30-22/h1-9,12,23H,10-11H2,(H,25,27)(H,28,29)
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n/an/a 6n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay


J Med Chem 56: 5514-40 (2014)


Article DOI: 10.1021/jm400556w
BindingDB Entry DOI: 10.7270/Q2X92CQT
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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n/an/a 6.10n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay


J Med Chem 54: 1914-26 (2011)


Article DOI: 10.1021/jm101596e
BindingDB Entry DOI: 10.7270/Q27P8ZP8
More data for this
Ligand-Target Pair
Apoptosis Regulator Bcl-xL


(Homo sapiens (Human))
BDBM109234
PNG
(6-(8-(2-(Benzo[d]thiazol-2-yl)hydrazono)-5,6,7,8-t...)
Show SMILES OC(=O)c1nc(ccc1OCCCOc1ccccc1)-c1ccc2CCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C32H28N4O4S/c37-31(38)30-28(40-19-7-18-39-23-9-2-1-3-10-23)17-16-25(33-30)22-15-14-21-8-6-12-26(24(21)20-22)35-36-32-34-27-11-4-5-13-29(27)41-32/h1-5,9-11,13-17,20H,6-8,12,18-19H2,(H,34,36)(H,37,38)
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n/an/a 6.20n/an/an/an/a7.425



Walter and Eliza Hall Institute of Medical Research, Parkville, Victoria, Australia



Assay Description
Each 384-well plate was prepared with 4.75 µL of working assay buffer (50 mM HEPES, 10 mM DTT, 100 mM NaCl, 0.05% Tween029 and 0.1 mg/mL casein,...


Nat Chem Biol 9: 390-7 (2013)


Article DOI: 10.1038/nchembio.1246
BindingDB Entry DOI: 10.7270/Q2QJ7FZ7
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50527355
PNG
(CHEMBL4456585)
Show SMILES Fc1cc(cc(c1)-c1ccccn1)C(=O)NNS(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C18H13F2N3O3S/c19-14-10-12(16-6-3-4-8-21-16)9-13(11-14)18(24)22-23-27(25,26)17-7-2-1-5-15(17)20/h1-11,23H,(H,22,24)
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n/an/a 6.30n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 63: 4655-4684 (2020)

More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50020939
PNG
(CHEMBL3287302)
Show SMILES OC(=O)c1nc(sc1CCCCOc1ccccc1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C31H28N4O4S2/c36-28(34-30-32-24-13-4-5-14-25(24)40-30)22-12-8-9-20-16-17-35(19-23(20)22)31-33-27(29(37)38)26(41-31)15-6-7-18-39-21-10-2-1-3-11-21/h1-5,8-14H,6-7,15-19H2,(H,37,38)(H,32,34,36)
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n/an/a 7n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


Assay Description
Displacement of 26-mer BIMBH3 peptide from GST-tagged Bcl-Xl (unknown origin) by AlphaScreen assay


ACS Med Chem Lett 5: 662-7 (2014)


Article DOI: 10.1021/ml500030p
BindingDB Entry DOI: 10.7270/Q2KP83QG
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM21447
PNG
(4-(4-{[2-(4-chlorophenyl)phenyl]methyl}piperazin-1...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-35(30-55-37-9-4-3-5-10-37)44-40-21-20-38(28-41(40)49(51)52)56(53,54)45-42(50)32-14-18-36(19-15-32)48-26-24-47(25-27-48)29-33-8-6-7-11-39(33)31-12-16-34(43)17-13-31/h3-21,28,35,44H,22-27,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-2 (unknown origin) by surface plasmon resonance assay


J Med Chem 56: 5514-40 (2014)


Article DOI: 10.1021/jm400556w
BindingDB Entry DOI: 10.7270/Q2X92CQT
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50339777
PNG
((R)-N-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)pipera...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C43H45ClN8O4S2/c1-49(2)21-20-34(29-57-36-9-4-3-5-10-36)47-40-19-17-37(27-42(40)52(53)54)58(55,56)48-43-39-18-16-35(26-41(39)45-30-46-43)51-24-22-50(23-25-51)28-32-8-6-7-11-38(32)31-12-14-33(44)15-13-31/h3-19,26-27,30,34,47H,20-25,28-29H2,1-2H3,(H,45,46,48)/t34-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Displacement of biotinylated Bim-BH3 from GST-tagged Bcl-Xl by AlphaSCREEN competitive assay


J Med Chem 54: 1914-26 (2011)


Article DOI: 10.1021/jm101596e
BindingDB Entry DOI: 10.7270/Q27P8ZP8
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50527250
PNG
(CHEMBL4475883)
Show SMILES Cc1ccn(n1)-c1cc(C)cc(c1)C(=O)NNS(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C18H17FN4O3S/c1-12-9-14(11-15(10-12)23-8-7-13(2)21-23)18(24)20-22-27(25,26)17-6-4-3-5-16(17)19/h3-11,22H,1-2H3,(H,20,24)
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n/an/a 7n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 63: 4655-4684 (2020)

More data for this
Ligand-Target Pair
Apoptosis Regulator Bcl-xL


(Homo sapiens (Human))
BDBM109236
PNG
(WEHI-539)
Show SMILES NCc1ccc(OCCCc2sc(nc2C(O)=O)-c2ccc3CCCC(=NNc4nc5ccccc5s4)c3c2)cc1
Show InChI InChI=1S/C31H29N5O3S2/c32-18-19-10-14-22(15-11-19)39-16-4-9-27-28(30(37)38)34-29(40-27)21-13-12-20-5-3-7-24(23(20)17-21)35-36-31-33-25-6-1-2-8-26(25)41-31/h1-2,6,8,10-15,17H,3-5,7,9,16,18,32H2,(H,33,36)(H,37,38)
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n/an/a 7.10 1.40n/an/an/a7.4n/a



Walter and Eliza Hall Institute of Medical Research, Parkville, Victoria, Australia



Assay Description
The protocols for tight and weak binders were described in Biacore S51 assay set-up with a flow rate of 30 µL/min. For His-Bcl-2 protein assays...


Nat Chem Biol 9: 390-7 (2013)


Article DOI: 10.1038/nchembio.1246
BindingDB Entry DOI: 10.7270/Q2QJ7FZ7
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50527238
PNG
(CHEMBL4539384)
Show SMILES Cc1cc(cc(c1)-c1ccccn1)C(=O)NNS(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C19H16FN3O3S/c1-13-10-14(17-7-4-5-9-21-17)12-15(11-13)19(24)22-23-27(25,26)18-8-3-2-6-16(18)20/h2-12,23H,1H3,(H,22,24)
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n/an/a 8n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 63: 4655-4684 (2020)

More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50518832
PNG
(CHEMBL4455897)
Show SMILES Cc1cc(cc(C(=O)NNS(=O)(=O)c2ccccc2)c1F)-c1ccccc1
Show InChI InChI=1S/C20H17FN2O3S/c1-14-12-16(15-8-4-2-5-9-15)13-18(19(14)21)20(24)22-23-27(25,26)17-10-6-3-7-11-17/h2-13,23H,1H3,(H,22,24)
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n/an/a 8n/an/an/an/an/an/a



Cancer Therapeutics CRC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 62: 7146-7159 (2019)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50339777
PNG
((R)-N-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)pipera...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C43H45ClN8O4S2/c1-49(2)21-20-34(29-57-36-9-4-3-5-10-36)47-40-19-17-37(27-42(40)52(53)54)58(55,56)48-43-39-18-16-35(26-41(39)45-30-46-43)51-24-22-50(23-25-51)28-32-8-6-7-11-38(32)31-12-14-33(44)15-13-31/h3-19,26-27,30,34,47H,20-25,28-29H2,1-2H3,(H,45,46,48)/t34-/m1/s1
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PubMed
n/an/a 8.70n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay


J Med Chem 54: 1914-26 (2011)


Article DOI: 10.1021/jm101596e
BindingDB Entry DOI: 10.7270/Q27P8ZP8
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50527245
PNG
(CHEMBL4521125)
Show SMILES Fc1cc(cc(c1)-n1nccn1)C(=O)NNS(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C15H11F2N5O3S/c16-11-7-10(8-12(9-11)22-18-5-6-19-22)15(23)20-21-26(24,25)14-4-2-1-3-13(14)17/h1-9,21H,(H,20,23)
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n/an/a 9n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 63: 4655-4684 (2020)

More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50527328
PNG
(CHEMBL4441439)
Show SMILES Cc1cc(cc(c1)-c1ncccn1)C(=O)NNS(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C18H15FN4O3S/c1-12-9-13(17-20-7-4-8-21-17)11-14(10-12)18(24)22-23-27(25,26)16-6-3-2-5-15(16)19/h2-11,23H,1H3,(H,22,24)
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n/an/a 9n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 63: 4655-4684 (2020)

More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50527225
PNG
(CHEMBL4565790)
Show SMILES Fc1cc(cc(c1)-c1ccco1)C(=O)NNS(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C17H12F2N2O4S/c18-13-9-11(15-5-3-7-25-15)8-12(10-13)17(22)20-21-26(23,24)16-6-2-1-4-14(16)19/h1-10,21H,(H,20,22)
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n/an/a 9.40n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 63: 4655-4684 (2020)

More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50518831
PNG
(CHEMBL4464835)
Show SMILES Fc1c(Cl)cc(cc1C(=O)NNS(=O)(=O)c1ccccc1)-c1ccccc1
Show InChI InChI=1S/C19H14ClFN2O3S/c20-17-12-14(13-7-3-1-4-8-13)11-16(18(17)21)19(24)22-23-27(25,26)15-9-5-2-6-10-15/h1-12,23H,(H,22,24)
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n/an/a 10n/an/an/an/an/an/a



Cancer Therapeutics CRC

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 62: 7146-7159 (2019)

More data for this
Ligand-Target Pair
26S proteosome


(Homo sapiens (Human))
BDBM50277889
PNG
(CARFILZOMIB | CHEMBL451887)
Show SMILES CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
Show InChI InChI=1S/C40H57N5O7/c1-27(2)22-32(36(47)40(5)26-52-40)42-39(50)34(24-30-14-10-7-11-15-30)44-38(49)33(23-28(3)4)43-37(48)31(17-16-29-12-8-6-9-13-29)41-35(46)25-45-18-20-51-21-19-45/h6-15,27-28,31-34H,16-26H2,1-5H3,(H,41,46)(H,42,50)(H,43,48)(H,44,49)/t31-,32-,33-,34-,40+/m0/s1
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n/an/a<10n/an/an/an/an/an/a



Monash University

Curated by ChEMBL


Assay Description
Inhibition of 20S proteasome activity in human ANBL-6 cells


J Med Chem 61: 7448-7470 (2018)


BindingDB Entry DOI: 10.7270/Q23T9KVG
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50436679
PNG
(CHEMBL2398250)
Show SMILES OC(=O)c1cccc(n1)-c1ccc2CCCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C24H20N4O2S/c29-23(30)21-10-5-9-18(25-21)16-13-12-15-6-1-2-7-19(17(15)14-16)27-28-24-26-20-8-3-4-11-22(20)31-24/h3-5,8-14H,1-2,6-7H2,(H,26,28)(H,29,30)
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n/an/a 10n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Binding affinity to human GST-tagged Bcl-Xl by luminescence proximity assay


J Med Chem 56: 5514-40 (2014)


Article DOI: 10.1021/jm400556w
BindingDB Entry DOI: 10.7270/Q2X92CQT
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50527243
PNG
(CHEMBL4458272)
Show SMILES Cc1cc(cc(c1)-c1ccco1)C(=O)NNS(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C18H15FN2O4S/c1-12-9-13(16-6-4-8-25-16)11-14(10-12)18(22)20-21-26(23,24)17-7-3-2-5-15(17)19/h2-11,21H,1H3,(H,20,22)
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n/an/a 11n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 63: 4655-4684 (2020)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50339781
PNG
(CHEMBL1689143 | N-(7-{4-[2-(4-Chloro-phenyl)-5,5-d...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(CC2=C(CCC(C)(C)C2)c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C45H53ClN8O4S2/c1-45(2)20-18-39(32-10-12-34(46)13-11-32)33(28-45)29-52-22-24-53(25-23-52)36-14-16-40-42(26-36)47-31-48-44(40)50-60(57,58)38-15-17-41(43(27-38)54(55)56)49-35(19-21-51(3)4)30-59-37-8-6-5-7-9-37/h5-17,26-27,31,35,49H,18-25,28-30H2,1-4H3,(H,47,48,50)/t35-/m1/s1
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n/an/a 12n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay


J Med Chem 54: 1914-26 (2011)


Article DOI: 10.1021/jm101596e
BindingDB Entry DOI: 10.7270/Q27P8ZP8
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM109233
PNG
(2-(8-(2-(Benzothiazol-2-yl)hydrazono)-5,6,7,8-tetr...)
Show SMILES OC(=O)c1csc(n1)-c1ccc2CCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C21H16N4O2S2/c26-20(27)17-11-28-19(22-17)13-9-8-12-4-3-6-15(14(12)10-13)24-25-21-23-16-5-1-2-7-18(16)29-21/h1-2,5,7-11H,3-4,6H2,(H,23,25)(H,26,27)
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n/an/a 13n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Binding affinity to human GST-tagged Bcl-Xl by surface plasmon resonance assay


J Med Chem 56: 5514-40 (2014)


Article DOI: 10.1021/jm400556w
BindingDB Entry DOI: 10.7270/Q2X92CQT
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50527246
PNG
(CHEMBL4445473)
Show SMILES Cc1ccnn1-c1cc(C)cc(c1)C(=O)NNS(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C18H17FN4O3S/c1-12-9-14(11-15(10-12)23-13(2)7-8-20-23)18(24)21-22-27(25,26)17-6-4-3-5-16(17)19/h3-11,22H,1-2H3,(H,21,24)
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n/an/a 13n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 63: 4655-4684 (2020)

More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50339779
PNG
(CHEMBL1689141 | N-{7-[4-(4'-Chloro-biphenyl-2-ylme...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C44H45ClF3N7O4S3/c1-53(2)21-20-34(29-60-36-9-4-3-5-10-36)51-40-19-17-37(27-42(40)61(56,57)44(46,47)48)62(58,59)52-43-39-18-16-35(26-41(39)49-30-50-43)55-24-22-54(23-25-55)28-32-8-6-7-11-38(32)31-12-14-33(45)15-13-31/h3-19,26-27,30,34,51H,20-25,28-29H2,1-2H3,(H,49,50,52)/t34-/m1/s1
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n/an/a 13n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Displacement of wild type mBimBH3 from human Bcl-2 by solution competition assay


J Med Chem 54: 1914-26 (2011)


Article DOI: 10.1021/jm101596e
BindingDB Entry DOI: 10.7270/Q27P8ZP8
More data for this
Ligand-Target Pair
Apoptosis Regulator Bcl-xL


(Homo sapiens (Human))
BDBM109233
PNG
(2-(8-(2-(Benzothiazol-2-yl)hydrazono)-5,6,7,8-tetr...)
Show SMILES OC(=O)c1csc(n1)-c1ccc2CCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C21H16N4O2S2/c26-20(27)17-11-28-19(22-17)13-9-8-12-4-3-6-15(14(12)10-13)24-25-21-23-16-5-1-2-7-18(16)29-21/h1-2,5,7-11H,3-4,6H2,(H,23,25)(H,26,27)
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n/an/a 13n/an/an/an/a7.4n/a



Walter and Eliza Hall Institute of Medical Research, Parkville, Victoria, Australia



Assay Description
The protocols for tight and weak binders were described in Biacore S51 assay set-up with a flow rate of 30 µL/min. For His-Bcl-2 protein assays...


Nat Chem Biol 9: 390-7 (2013)


Article DOI: 10.1038/nchembio.1246
BindingDB Entry DOI: 10.7270/Q2QJ7FZ7
More data for this
Ligand-Target Pair
Histone acetyltransferase KAT6A


(Homo sapiens)
BDBM50527263
PNG
(CHEMBL4465716)
Show SMILES COc1cc(cc(c1)-n1cccn1)C(=O)NNS(=O)(=O)c1ccccc1F
Show InChI InChI=1S/C17H15FN4O4S/c1-26-14-10-12(9-13(11-14)22-8-4-7-19-22)17(23)20-21-27(24,25)16-6-3-2-5-15(16)18/h2-11,21H,1H3,(H,20,23)
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n/an/a 13n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl ...


J Med Chem 63: 4655-4684 (2020)

More data for this
Ligand-Target Pair
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