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Compile Data Set for Download or QSAR

Found 18 hits Enz. Inhib. hit(s) with all data for assayid = 2 entry = 50040412   
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))
BDBM50393836
PNG
(CHEMBL2159738)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1)-c1cc(C)n(C)c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C46H50ClN7O4S2/c1-33-29-43(46(51(33)4)34-13-15-36(47)16-14-34)35-9-8-10-40(30-35)53-27-25-52(26-28-53)39-19-17-37(18-20-39)49-60(57,58)42-21-22-44(45(31-42)54(55)56)48-38(23-24-50(2)3)32-59-41-11-6-5-7-12-41/h5-22,29-31,38,48-49H,23-28,32H2,1-4H3/t38-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50393839
PNG
(CHEMBL2159744)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C116H190N36O35S/c1-57(2)48-75(144-94(167)65(119)33-40-87(158)159)104(177)140-73(37-42-89(162)163)103(176)151-91(60(7)8)111(184)141-72(36-41-88(160)161)102(175)150-82(56-188)110(183)133-61(9)93(166)152-92(62(10)153)112(185)142-71(35-39-84(121)155)101(174)146-76(49-58(3)4)105(178)137-67(30-21-45-129-114(123)124)96(169)135-69(32-23-47-131-116(127)128)99(172)147-78(51-63-24-13-11-14-25-63)95(168)132-55-86(157)134-81(54-90(164)165)109(182)136-66(28-17-19-43-117)98(171)145-77(50-59(5)6)106(179)149-80(53-85(122)156)108(181)148-79(52-64-26-15-12-16-27-64)107(180)138-68(31-22-46-130-115(125)126)97(170)139-70(34-38-83(120)154)100(173)143-74(113(186)187)29-18-20-44-118/h11-16,24-27,57-62,65-82,91-92,153,188H,17-23,28-56,117-119H2,1-10H3,(H2,120,154)(H2,121,155)(H2,122,156)(H,132,168)(H,133,183)(H,134,157)(H,135,169)(H,136,182)(H,137,178)(H,138,180)(H,139,170)(H,140,177)(H,141,184)(H,142,185)(H,143,173)(H,144,167)(H,145,171)(H,146,174)(H,147,172)(H,148,181)(H,149,179)(H,150,175)(H,151,176)(H,152,166)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,186,187)(H4,123,124,129)(H4,125,126,130)(H4,127,128,131)/t61-,62+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,91-,92-/m0/s1
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3.40E+3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50393835
PNG
(CHEMBL2159733)
Show SMILES CN1CCN(CCCNC(=O)c2c(C)n(C)c(c2-c2ccccc2)-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C27H33ClN4O/c1-20-24(27(33)29-14-7-15-32-18-16-30(2)17-19-32)25(21-8-5-4-6-9-21)26(31(20)3)22-10-12-23(28)13-11-22/h4-6,8-13H,7,14-19H2,1-3H3,(H,29,33)
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8.80E+4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50388980
PNG
(CHEMBL2063880)
Show SMILES CN1CCN(CCCNC(=O)c2c(c(cn2CC[C@H](O)CO)-c2ccc(Cl)cc2)-c2ccccc2)CC1 |r|
Show InChI InChI=1S/C29H37ClN4O3/c1-32-16-18-33(19-17-32)14-5-13-31-29(37)28-27(23-6-3-2-4-7-23)26(22-8-10-24(30)11-9-22)20-34(28)15-12-25(36)21-35/h2-4,6-11,20,25,35-36H,5,12-19,21H2,1H3,(H,31,37)/t25-/m0/s1
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1.38E+5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50393831
PNG
(CHEMBL2159740)
Show SMILES CC(C)n1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C49H54ClN7O6S2/c1-33(2)56-34(3)46(49(58)59)47(48(56)35-14-16-37(50)17-15-35)36-10-9-11-41(30-36)55-28-26-54(27-29-55)40-20-18-38(19-21-40)52-65(62,63)43-22-23-44(45(31-43)57(60)61)51-39(24-25-53(4)5)32-64-42-12-7-6-8-13-42/h6-23,30-31,33,39,51-52H,24-29,32H2,1-5H3,(H,58,59)/t39-/m1/s1
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n/an/a 4.80n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50393841
PNG
(CHEMBL2159743)
Show SMILES CSCC[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(O)=O |r,wU:104.105,94.95,74.82,38.43,19.26,4.4,125.127,142.144,160.163,174.177,wD:99.100,85.91,62.71,47.54,30.34,8.15,119.121,133.135,153.156,168.171,185.189,(45.93,-13.5,;44.58,-14.25,;44.56,-15.79,;43.22,-16.54,;43.2,-18.09,;41.85,-18.83,;40.53,-18.05,;40.55,-16.5,;39.19,-18.79,;39.16,-20.33,;40.48,-21.12,;40.47,-22.66,;41.79,-23.45,;41.77,-24.99,;40.42,-25.74,;43.09,-25.78,;37.86,-18.01,;36.52,-18.76,;36.5,-20.3,;35.2,-17.97,;35.21,-16.43,;36.56,-15.68,;36.58,-14.14,;37.93,-13.39,;37.95,-11.85,;36.63,-11.06,;39.29,-11.1,;33.85,-18.73,;32.53,-17.94,;32.55,-16.4,;31.19,-18.68,;31.16,-20.23,;32.48,-21.01,;32.47,-22.56,;33.83,-20.27,;29.86,-17.9,;28.52,-18.64,;28.49,-20.18,;27.2,-17.86,;27.21,-16.32,;28.56,-15.57,;28.58,-14.02,;27.26,-13.24,;29.93,-13.28,;25.85,-18.61,;24.53,-17.82,;24.55,-16.28,;23.18,-18.57,;23.16,-20.11,;24.48,-20.9,;24.47,-22.44,;25.79,-23.23,;25.76,-24.77,;24.41,-25.52,;27.09,-25.56,;21.86,-17.78,;20.51,-18.54,;20.49,-20.08,;19.2,-17.75,;17.85,-18.5,;16.52,-17.71,;16.55,-16.17,;15.18,-18.46,;15.16,-20,;16.48,-20.79,;17.83,-20.04,;19.15,-20.83,;19.13,-22.37,;20.45,-23.16,;17.78,-23.12,;16.46,-22.33,;13.86,-17.67,;12.51,-18.42,;12.5,-19.96,;11.2,-17.63,;11.21,-16.1,;12.56,-15.34,;12.58,-13.8,;13.93,-13.05,;13.94,-11.51,;12.62,-10.72,;15.29,-10.76,;9.85,-18.39,;8.52,-17.6,;8.55,-16.06,;7.18,-18.35,;7.16,-19.89,;8.48,-20.68,;8.46,-22.22,;7.12,-22.97,;9.78,-23.01,;5.86,-17.56,;4.51,-18.31,;4.49,-19.85,;3.19,-17.53,;3.21,-15.98,;1.85,-18.27,;.52,-17.48,;.55,-15.94,;-.82,-18.23,;-.84,-19.77,;-2.14,-17.45,;-3.49,-18.2,;-3.51,-19.74,;-4.81,-17.41,;-6.15,-18.16,;-4.79,-15.87,;-3.44,-15.12,;-2.05,-15.76,;-1,-14.64,;-1.75,-13.29,;-1.26,-11.84,;-2.27,-10.67,;-3.78,-10.98,;-4.28,-12.43,;-3.26,-13.59,;44.52,-18.87,;44.5,-20.42,;45.86,-18.12,;47.19,-18.91,;47.17,-20.45,;48.49,-21.24,;48.53,-18.16,;48.55,-16.62,;49.85,-18.95,;51.2,-18.19,;51.22,-16.66,;52.57,-15.9,;53.89,-16.69,;52.59,-14.36,;52.52,-18.98,;52.5,-20.52,;53.86,-18.23,;55.19,-19.02,;55.17,-20.56,;56.49,-21.35,;56.47,-22.89,;55.12,-23.64,;57.79,-23.68,;56.53,-18.27,;56.55,-16.73,;57.86,-19.06,;59.2,-18.31,;59.22,-16.77,;60.56,-16.02,;61.89,-16.8,;63.23,-16.05,;63.25,-14.51,;61.93,-13.72,;60.59,-14.48,;60.52,-19.1,;60.5,-20.64,;61.87,-18.34,;63.19,-19.13,;63.17,-20.67,;64.49,-21.46,;61.82,-21.43,;64.54,-18.38,;64.55,-16.84,;65.86,-19.17,;67.2,-18.42,;67.22,-16.88,;68.56,-16.13,;69.89,-16.92,;68.59,-14.59,;68.52,-19.2,;68.5,-20.75,;69.87,-18.46,;71.19,-19.25,;71.17,-20.79,;72.5,-21.57,;72.54,-18.49,;72.56,-16.95,;73.86,-19.28,;75.2,-18.53,;75.23,-16.99,;76.56,-16.24,;77.89,-17.03,;79.24,-16.27,;79.26,-14.74,;77.93,-13.95,;76.59,-14.7,;76.52,-19.32,;76.5,-20.86,;77.87,-18.57,;79.19,-19.35,;79.17,-20.89,;80.5,-21.68,;80.47,-23.22,;81.79,-24.01,;81.77,-25.55,;80.54,-18.61,;81.86,-19.4,;80.56,-17.07,)|
Show InChI InChI=1S/C121H183N37O35S/c1-61(2)50-82(150-106(181)78(38-41-92(164)165)146-101(176)73(29-18-45-133-118(125)126)141-91(163)58-138-100(175)83(53-67-33-35-69(161)36-34-67)151-104(179)76(32-21-48-136-121(131)132)144-105(180)77(37-40-90(124)162)142-98(173)64(6)139-97(172)63(5)140-99(174)71(123)54-68-57-137-72-27-15-14-26-70(68)72)109(184)145-75(31-20-47-135-120(129)130)102(177)143-74(30-19-46-134-119(127)128)103(178)148-80(43-49-194-7)108(183)156-88(59-159)115(190)154-86(55-94(168)169)111(186)147-79(39-42-93(166)167)107(182)152-85(52-66-24-12-9-13-25-66)113(188)158-96(62(3)4)116(191)155-87(56-95(170)171)112(187)157-89(60-160)114(189)153-84(51-65-22-10-8-11-23-65)110(185)149-81(117(192)193)28-16-17-44-122/h8-15,22-27,33-36,57,61-64,71,73-89,96,137,159-161H,16-21,28-32,37-56,58-60,122-123H2,1-7H3,(H2,124,162)(H,138,175)(H,139,172)(H,140,174)(H,141,163)(H,142,173)(H,143,177)(H,144,180)(H,145,184)(H,146,176)(H,147,186)(H,148,178)(H,149,185)(H,150,181)(H,151,179)(H,152,182)(H,153,189)(H,154,190)(H,155,191)(H,156,183)(H,157,187)(H,158,188)(H,164,165)(H,166,167)(H,168,169)(H,170,171)(H,192,193)(H4,125,126,133)(H4,127,128,134)(H4,129,130,135)(H4,131,132,136)/t63-,64-,71-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,96-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50393834
PNG
(CHEMBL2159734)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)c1cccc(c1)-c1c(C(=O)NCCCN2CCN(C)CC2)c(C)n(C)c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C56H67ClN10O6S2/c1-40-52(56(69)58-26-10-27-64-31-29-62(4)30-32-64)53(54(63(40)5)41-15-19-44(57)20-16-41)43-11-9-12-47(37-43)66-35-33-65(34-36-66)46-21-17-42(18-22-46)55(68)60-75(72,73)49-23-24-50(51(38-49)67(70)71)59-45(25-28-61(2)3)39-74-48-13-7-6-8-14-48/h6-9,11-24,37-38,45,59H,10,25-36,39H2,1-5H3,(H,58,69)(H,60,68)/t45-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50393837
PNG
(CHEMBL2159736)
Show SMILES CNC(=O)c1c(C)n(C)c(c1-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C48H53ClN8O5S2/c1-33-45(48(58)50-2)46(47(54(33)5)34-14-16-36(49)17-15-34)35-10-9-11-40(30-35)56-28-26-55(27-29-56)39-20-18-37(19-21-39)52-64(61,62)42-22-23-43(44(31-42)57(59)60)51-38(24-25-53(3)4)32-63-41-12-7-6-8-13-41/h6-23,30-31,38,51-52H,24-29,32H2,1-5H3,(H,50,58)/t38-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50393833
PNG
(CHEMBL2159737)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1)-c1c(C(O)=O)c(C)n(C)c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C47H50ClN7O6S2/c1-32-44(47(56)57)45(46(52(32)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)54-27-25-53(26-28-54)38-19-17-36(18-20-38)50-63(60,61)41-21-22-42(43(30-41)55(58)59)49-37(23-24-51(2)3)31-62-40-11-6-5-7-12-40/h5-22,29-30,37,49-50H,23-28,31H2,1-4H3,(H,56,57)/t37-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
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 |r|
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 6n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50393832
PNG
(CHEMBL2159739)
Show SMILES CCn1c(C)c(C(O)=O)c(c1-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C48H52ClN7O6S2/c1-5-55-33(2)45(48(57)58)46(47(55)34-14-16-36(49)17-15-34)35-10-9-11-40(30-35)54-28-26-53(27-29-54)39-20-18-37(19-21-39)51-64(61,62)42-22-23-43(44(31-42)56(59)60)50-38(24-25-52(3)4)32-63-41-12-7-6-8-13-41/h6-23,30-31,38,50-51H,5,24-29,32H2,1-4H3,(H,57,58)/t38-/m1/s1
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n/an/a 6.60n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50388994
PNG
(CHEMBL2063897)
Show SMILES CCc1c(c(c(C(O)=O)n1C)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C48H52ClN7O6S2/c1-5-43-45(33-14-16-35(49)17-15-33)46(47(48(57)58)53(43)4)34-10-9-11-39(30-34)55-28-26-54(27-29-55)38-20-18-36(19-21-38)51-64(61,62)41-22-23-42(44(31-41)56(59)60)50-37(24-25-52(2)3)32-63-40-12-7-6-8-13-40/h6-23,30-31,37,50-51H,5,24-29,32H2,1-4H3,(H,57,58)/t37-/m1/s1
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n/an/a 7.5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50393830
PNG
(CHEMBL2159741)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1)-c1c(C(O)=O)c(C)n(C2CC2)c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C49H52ClN7O6S2/c1-33-46(49(58)59)47(48(56(33)40-20-21-40)34-12-14-36(50)15-13-34)35-8-7-9-41(30-35)55-28-26-54(27-29-55)39-18-16-37(17-19-39)52-65(62,63)43-22-23-44(45(31-43)57(60)61)51-38(24-25-53(2)3)32-64-42-10-5-4-6-11-42/h4-19,22-23,30-31,38,40,51-52H,20-21,24-29,32H2,1-3H3,(H,58,59)/t38-/m1/s1
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n/an/a 7.70n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50393838
PNG
(CHEMBL2159735)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1)-c1c(C(=O)NCCCN2CCN(C)CC2)c(C)n(C)c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C55H67ClN10O5S2/c1-40-52(55(67)57-26-10-27-63-31-29-61(4)30-32-63)53(54(62(40)5)41-15-17-43(56)18-16-41)42-11-9-12-47(37-42)65-35-33-64(34-36-65)46-21-19-44(20-22-46)59-73(70,71)49-23-24-50(51(38-49)66(68)69)58-45(25-28-60(2)3)39-72-48-13-7-6-8-14-48/h6-9,11-24,37-38,45,58-59H,10,25-36,39H2,1-5H3,(H,57,67)/t45-/m1/s1
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n/an/a 9n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50393836
PNG
(CHEMBL2159738)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)N1CCN(CC1)c1cccc(c1)-c1cc(C)n(C)c1-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C46H50ClN7O4S2/c1-33-29-43(46(51(33)4)34-13-15-36(47)16-14-34)35-9-8-10-40(30-35)53-27-25-52(26-28-53)39-19-17-37(18-20-39)49-60(57,58)42-21-22-44(45(31-42)54(55)56)48-38(23-24-50(2)3)32-59-41-11-6-5-7-12-41/h5-22,29-31,38,48-49H,23-28,32H2,1-4H3/t38-/m1/s1
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n/an/a 11n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50393839
PNG
(CHEMBL2159744)
Show SMILES [#6]-[#6](-[#6])-[#6]-[#6@H](-[#7]-[#6](=O)-[#6@@H](-[#7])-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#16])-[#6](=O)-[#7]-[#6@@H](-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6@@H](-[#6])-[#8])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6]-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#8])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#6])-[#6])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-c1ccccc1)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]\[#7]=[#6](/[#7])-[#7])-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6](-[#7])=O)-[#6](=O)-[#7]-[#6@@H](-[#6]-[#6]-[#6]-[#6]-[#7])-[#6](-[#8])=O |r|
Show InChI InChI=1S/C116H190N36O35S/c1-57(2)48-75(144-94(167)65(119)33-40-87(158)159)104(177)140-73(37-42-89(162)163)103(176)151-91(60(7)8)111(184)141-72(36-41-88(160)161)102(175)150-82(56-188)110(183)133-61(9)93(166)152-92(62(10)153)112(185)142-71(35-39-84(121)155)101(174)146-76(49-58(3)4)105(178)137-67(30-21-45-129-114(123)124)96(169)135-69(32-23-47-131-116(127)128)99(172)147-78(51-63-24-13-11-14-25-63)95(168)132-55-86(157)134-81(54-90(164)165)109(182)136-66(28-17-19-43-117)98(171)145-77(50-59(5)6)106(179)149-80(53-85(122)156)108(181)148-79(52-64-26-15-12-16-27-64)107(180)138-68(31-22-46-130-115(125)126)97(170)139-70(34-38-83(120)154)100(173)143-74(113(186)187)29-18-20-44-118/h11-16,24-27,57-62,65-82,91-92,153,188H,17-23,28-56,117-119H2,1-10H3,(H2,120,154)(H2,121,155)(H2,122,156)(H,132,168)(H,133,183)(H,134,157)(H,135,169)(H,136,182)(H,137,178)(H,138,180)(H,139,170)(H,140,177)(H,141,184)(H,142,185)(H,143,173)(H,144,167)(H,145,171)(H,146,174)(H,147,172)(H,148,181)(H,149,179)(H,150,175)(H,151,176)(H,152,166)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,186,187)(H4,123,124,129)(H4,125,126,130)(H4,127,128,131)/t61-,62+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,91-,92-/m0/s1
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n/an/a 1.10E+4n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50393835
PNG
(CHEMBL2159733)
Show SMILES CN1CCN(CCCNC(=O)c2c(C)n(C)c(c2-c2ccccc2)-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C27H33ClN4O/c1-20-24(27(33)29-14-7-15-32-18-16-30(2)17-19-32)25(21-8-5-4-6-9-21)26(31(20)3)22-10-12-23(28)13-11-22/h4-6,8-13H,7,14-19H2,1-3H3,(H,29,33)
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n/an/a 2.91E+5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50388980
PNG
(CHEMBL2063880)
Show SMILES CN1CCN(CCCNC(=O)c2c(c(cn2CC[C@H](O)CO)-c2ccc(Cl)cc2)-c2ccccc2)CC1 |r|
Show InChI InChI=1S/C29H37ClN4O3/c1-32-16-18-33(19-17-32)14-5-13-31-29(37)28-27(23-6-3-2-4-7-23)26(22-8-10-24(30)11-9-22)20-34(28)15-12-25(36)21-35/h2-4,6-11,20,25,35-36H,5,12-19,21H2,1H3,(H,31,37)/t25-/m0/s1
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n/an/a 4.53E+5n/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Inhibition of human N-terminal His8-tagged Bcl-XL expressed in Escherichia coli BL21(DE3) assessed as inhibition of Fluorescein-labeled BAK binding a...


J Med Chem 55: 6149-61 (2012)


Article DOI: 10.1021/jm300608w
BindingDB Entry DOI: 10.7270/Q2J10485
More data for this
Ligand-Target Pair