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Compile Data Set for Download or QSAR

Found 577 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
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=1/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-/s2
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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)/b35-24+
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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)/b34-24+
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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
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=1/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-/s2
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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=1/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-/s2
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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))
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=1/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-/s2
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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=1/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-/s2
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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=1/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-/s2
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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
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)/b26-17-
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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
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=1/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-/s2
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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
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=1/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-/s2
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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)/b35-26+
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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
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=1/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-/s2
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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=1/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-/s2
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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
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-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)/b35-24+
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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
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=1/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-/s2
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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
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)/b27-19-
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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
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=1/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-/s2
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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
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)/b24-15+
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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
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=1/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-/s2
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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
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)/b24-15+
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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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50020920
PNG
(CHEMBL3287283)
Show SMILES OC(=O)c1csc(n1)-c1ccc2CCC\C(=N/Nc3nc4ccccc4s3)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)/b24-15+
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n/an/a 13n/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
Glucocorticoid receptor


(Homo sapiens (Human))
BDBM50035218
PNG
(CHEMBL61 | PODOFILOX | Podophyllinic acid lactone ...)
Show SMILES COc1cc(cc(OC)c1OC)[C@H]1[C@@H]2[C@H](COC2=O)[C@@H](O)c2cc3OCOc3cc12
Show InChI InChI=1/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13-,18+,19-,20-/s2
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n/an/a 14n/an/an/an/an/an/a



Monash University (Parkville campus)

Curated by ChEMBL


Assay Description
Inhibition of human glucocorticoid receptor


Antimicrob Agents Chemother 53: 2824-33 (2009)


Article DOI: 10.1128/AAC.01568-08
BindingDB Entry DOI: 10.7270/Q2QV3MSN
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=1/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-/s2
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n/an/a 14n/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
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=1/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-/s2
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n/an/a 14n/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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50436678
PNG
(CHEMBL2398254)
Show SMILES OC(=O)c1cccc(n1)-c1ccc2SCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C22H16N4O2S2/c27-21(28)18-6-3-5-15(23-18)13-8-9-19-14(12-13)16(10-11-29-19)25-26-22-24-17-4-1-2-7-20(17)30-22/h1-9,12H,10-11H2,(H,24,26)(H,27,28)/b25-16-
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n/an/a 14n/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))
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=1/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-/s2
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n/an/a 14n/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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50020933
PNG
(CHEMBL3287296)
Show SMILES OC(=O)c1nc(ccc1CCCOc1ccccc1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C32H28N4O4S/c37-30(35-32-33-26-13-4-5-14-27(26)41-32)24-12-6-8-21-17-18-36(20-25(21)24)28-16-15-22(29(34-28)31(38)39)9-7-19-40-23-10-2-1-3-11-23/h1-6,8,10-16H,7,9,17-20H2,(H,38,39)(H,33,35,37)
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n/an/a 16n/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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50339780
PNG
(CHEMBL1689142 | N-{7-[4-(4'-Chloro-biphenyl-2-ylme...)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1/C46H47ClF3N7O5S3/c47-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-56-20-22-57(23-21-56)37-14-16-41-43(28-37)51-32-52-45(41)54-65(60,61)39-15-17-42(44(29-39)64(58,59)46(48,49)50)53-36(18-19-55-24-26-62-27-25-55)31-63-38-7-2-1-3-8-38/h1-17,28-29,32,36,53H,18-27,30-31H2,(H,51,52,54)/t36-/s2
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n/an/a 16n/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))
BDBM50436677
PNG
(CHEMBL2398252)
Show SMILES CC1CC(=NNc2nc3ccccc3s2)c2cc(ccc2C1)-c1cccc(n1)C(O)=O
Show InChI InChI=1/C24H20N4O2S/c1-14-11-15-9-10-16(18-6-4-7-20(25-18)23(29)30)13-17(15)21(12-14)27-28-24-26-19-5-2-3-8-22(19)31-24/h2-10,13-14H,11-12H2,1H3,(H,26,28)(H,29,30)/b27-21-
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n/an/a 17n/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))
BDBM50339782
PNG
(CHEMBL1689144 | N-(7-{4-[2-(4-Chloro-phenyl)-5,5-d...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc3c(NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(c4)[N+]([O-])=O)ncnc3c2)C1)c1ccc(Cl)cc1
Show InChI InChI=1/C47H55ClN8O5S2/c1-47(2)18-16-41(34-8-10-36(48)11-9-34)35(30-47)31-54-20-22-55(23-21-54)38-12-14-42-44(28-38)49-33-50-46(42)52-63(59,60)40-13-15-43(45(29-40)56(57)58)51-37(17-19-53-24-26-61-27-25-53)32-62-39-6-4-3-5-7-39/h3-15,28-29,33,37,51H,16-27,30-32H2,1-2H3,(H,49,50,52)/t37-/s2
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n/an/a 20n/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))
BDBM109232
PNG
(6-(8-(2-(Benzothiazol-2-yl)hydrazono)-5,6,7,8-tetr...)
Show SMILES OC(=O)c1cccc(n1)-c1ccc2CCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C23H18N4O2S/c28-22(29)20-9-4-7-17(24-20)15-12-11-14-5-3-8-18(16(14)13-15)26-27-23-25-19-6-1-2-10-21(19)30-23/h1-2,4,6-7,9-13H,3,5,8H2,(H,25,27)(H,28,29)/b26-18+
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n/an/a 20n/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
Apoptosis Regulator Bcl-xL


(Homo sapiens (Human))
BDBM109232
PNG
(6-(8-(2-(Benzothiazol-2-yl)hydrazono)-5,6,7,8-tetr...)
Show SMILES OC(=O)c1cccc(n1)-c1ccc2CCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C23H18N4O2S/c28-22(29)20-9-4-7-17(24-20)15-12-11-14-5-3-8-18(16(14)13-15)26-27-23-25-19-6-1-2-10-21(19)30-23/h1-2,4,6-7,9-13H,3,5,8H2,(H,25,27)(H,28,29)/b26-18+
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n/an/a 20n/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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50020919
PNG
(CHEMBL3287282)
Show SMILES OC(=O)c1cccc(n1)-c1ccc2CCC\C(=N/Nc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C23H18N4O2S/c28-22(29)20-9-4-7-17(24-20)15-12-11-14-5-3-8-18(16(14)13-15)26-27-23-25-19-6-1-2-10-21(19)30-23/h1-2,4,6-7,9-13H,3,5,8H2,(H,25,27)(H,28,29)/b26-18+
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n/an/a 20n/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))
BDBM50339778
PNG
(CHEMBL1689140 | N-{7-[4-(4'-Chloro-biphenyl-2-ylme...)
Show SMILES [O-][N+](=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1/C45H47ClN8O5S2/c46-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-52-20-22-53(23-21-52)37-14-16-41-43(28-37)47-32-48-45(41)50-61(57,58)39-15-17-42(44(29-39)54(55)56)49-36(18-19-51-24-26-59-27-25-51)31-60-38-7-2-1-3-8-38/h1-17,28-29,32,36,49H,18-27,30-31H2,(H,47,48,50)/t36-/s2
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n/an/a 21n/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-2


(Homo sapiens (Human))
BDBM50339782
PNG
(CHEMBL1689144 | N-(7-{4-[2-(4-Chloro-phenyl)-5,5-d...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc3c(NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(c4)[N+]([O-])=O)ncnc3c2)C1)c1ccc(Cl)cc1
Show InChI InChI=1/C47H55ClN8O5S2/c1-47(2)18-16-41(34-8-10-36(48)11-9-34)35(30-47)31-54-20-22-55(23-21-54)38-12-14-42-44(28-38)49-33-50-46(42)52-63(59,60)40-13-15-43(45(29-40)56(57)58)51-37(17-19-53-24-26-61-27-25-53)32-62-39-6-4-3-5-7-39/h3-15,28-29,33,37,51H,16-27,30-32H2,1-2H3,(H,49,50,52)/t37-/s2
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n/an/a 21n/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))
BDBM109232
PNG
(6-(8-(2-(Benzothiazol-2-yl)hydrazono)-5,6,7,8-tetr...)
Show SMILES OC(=O)c1cccc(n1)-c1ccc2CCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C23H18N4O2S/c28-22(29)20-9-4-7-17(24-20)15-12-11-14-5-3-8-18(16(14)13-15)26-27-23-25-19-6-1-2-10-21(19)30-23/h1-2,4,6-7,9-13H,3,5,8H2,(H,25,27)(H,28,29)/b26-18+
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n/an/a 23n/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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM109232
PNG
(6-(8-(2-(Benzothiazol-2-yl)hydrazono)-5,6,7,8-tetr...)
Show SMILES OC(=O)c1cccc(n1)-c1ccc2CCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C23H18N4O2S/c28-22(29)20-9-4-7-17(24-20)15-12-11-14-5-3-8-18(16(14)13-15)26-27-23-25-19-6-1-2-10-21(19)30-23/h1-2,4,6-7,9-13H,3,5,8H2,(H,25,27)(H,28,29)/b26-18+
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n/an/a 23n/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-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)/b24-15+
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n/an/a 24n/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
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)/b24-15+
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n/an/a 24n/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))
BDBM50339776
PNG
(CHEMBL1689146 | N-(7-{4-[2-(4-Chloro-phenyl)-5,5-d...)
Show SMILES CC1(C)CCC(=C(CN2CCN(CC2)c2ccc3c(NS(=O)(=O)c4ccc(N[C@H](CCN5CCOCC5)CSc5ccccc5)c(c4)S(=O)(=O)C(F)(F)F)ncnc3c2)C1)c1ccc(Cl)cc1
Show InChI InChI=1/C48H55ClF3N7O5S3/c1-47(2)18-16-41(34-8-10-36(49)11-9-34)35(30-47)31-58-20-22-59(23-21-58)38-12-14-42-44(28-38)53-33-54-46(42)56-67(62,63)40-13-15-43(45(29-40)66(60,61)48(50,51)52)55-37(17-19-57-24-26-64-27-25-57)32-65-39-6-4-3-5-7-39/h3-15,28-29,33,37,55H,16-27,30-32H2,1-2H3,(H,53,54,56)/t37-/s2
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n/an/a 29n/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
Cyclin-dependent kinase 1


(Homo sapiens (Human))
BDBM5655
PNG
(2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydr...)
Show SMILES CN1CC[C@@H]([C@H](O)C1)c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1Cl
Show InChI InChI=1/C21H20ClNO5/c1-23-7-6-12(17(27)10-23)19-14(24)8-15(25)20-16(26)9-18(28-21(19)20)11-4-2-3-5-13(11)22/h2-5,8-9,12,17,24-25,27H,6-7,10H2,1H3/t12-,17+/s2
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n/an/a 30n/an/an/an/an/an/a



Monash University (Parkville Campus)

Curated by ChEMBL


Assay Description
Inhibition of CDK1 (unknown origin)


J Nat Prod 79: 616-28 (2016)


Article DOI: 10.1021/acs.jnatprod.5b00947
BindingDB Entry DOI: 10.7270/Q29W0HDZ
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50020932
PNG
(CHEMBL3287295)
Show SMILES OC(=O)c1nc(ccc1CCCc1ccccc1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C32H28N4O3S/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/h1-5,7-9,11,13-17H,6,10,12,18-20H2,(H,38,39)(H,33,35,37)
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n/an/a 32n/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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50339778
PNG
(CHEMBL1689140 | N-{7-[4-(4'-Chloro-biphenyl-2-ylme...)
Show SMILES [O-][N+](=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1/C45H47ClN8O5S2/c46-35-12-10-33(11-13-35)40-9-5-4-6-34(40)30-52-20-22-53(23-21-52)37-14-16-41-43(28-37)47-32-48-45(41)50-61(57,58)39-15-17-42(44(29-39)54(55)56)49-36(18-19-51-24-26-59-27-25-51)31-60-38-7-2-1-3-8-38/h1-17,28-29,32,36,49H,18-27,30-31H2,(H,47,48,50)/t36-/s2
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n/an/a 34n/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-W


(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=1/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-/s2
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n/an/a 40n/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-w 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))
BDBM50436628
PNG
(CHEMBL2398263)
Show SMILES OC(=O)c1cc(ccn1)-c1ccc2CCCC(=NNc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C23H18N4O2S/c28-22(29)20-13-16(10-11-24-20)15-9-8-14-4-3-6-18(17(14)12-15)26-27-23-25-19-5-1-2-7-21(19)30-23/h1-2,5,7-13H,3-4,6H2,(H,25,27)(H,28,29)/b26-18-
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n/an/a 41n/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
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50020934
PNG
(CHEMBL3287297)
Show SMILES OC(=O)c1nc(ccc1CCCCOc1ccccc1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C33H30N4O4S/c38-31(36-33-34-27-14-4-5-15-28(27)42-33)25-13-8-10-22-18-19-37(21-26(22)25)29-17-16-23(30(35-29)32(39)40)9-6-7-20-41-24-11-2-1-3-12-24/h1-5,8,10-17H,6-7,9,18-21H2,(H,39,40)(H,34,36,38)
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n/an/a 43n/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
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