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Compile Data Set for Download or QSAR

Found 262 hits of ec50 data for polymerid = 3744,3987   
Target
(Institution)
LigandTarget
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-xL/BAK


(Homo sapiens)
BDBM50030758
PNG
(CHEMBL3342195)
Show SMILES CN(C)CCCNc1ncnc2n(ncc12)-c1ccc(OCCCc2sc(nc2C(O)=O)N2CCc3cccc(C(=O)Nc4nc5ccccc5s4)c3C2)cc1
Show InChI InChI=1S/C40H40N10O4S2/c1-48(2)19-7-18-41-35-29-22-44-50(36(29)43-24-42-35)26-13-15-27(16-14-26)54-21-6-12-33-34(38(52)53)46-40(56-33)49-20-17-25-8-5-9-28(30(25)23-49)37(51)47-39-45-31-10-3-4-11-32(31)55-39/h3-5,8-11,13-16,22,24H,6-7,12,17-21,23H2,1-2H3,(H,52,53)(H,41,42,43)(H,45,47,51)
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n/an/an/an/a 10n/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing incubated for 48 hrs in presence of 10% ...


ACS Med Chem Lett 5: 1088-93 (2014)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21441
PNG
(N-Benylpiperazine derivative, 23i | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccccc2)CC1
Show InChI InChI=1S/C42H46N6O5S2/c1-45(2)24-23-35(31-54-37-14-7-4-8-15-37)43-40-22-21-38(29-41(40)48(50)51)55(52,53)44-42(49)33-17-19-36(20-18-33)47-27-25-46(26-28-47)30-34-13-9-10-16-39(34)32-11-5-3-6-12-32/h3-22,29,35,43H,23-28,30-31H2,1-2H3,(H,44,49)/t35-/m1/s1
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n/an/an/an/a 18.0n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21441
PNG
(N-Benylpiperazine derivative, 23i | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccccc2)CC1
Show InChI InChI=1S/C42H46N6O5S2/c1-45(2)24-23-35(31-54-37-14-7-4-8-15-37)43-40-22-21-38(29-41(40)48(50)51)55(52,53)44-42(49)33-17-19-36(20-18-33)47-27-25-46(26-28-47)30-34-13-9-10-16-39(34)32-11-5-3-6-12-32/h3-22,29,35,43H,23-28,30-31H2,1-2H3,(H,44,49)/t35-/m1/s1
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<0.5<-53.1<60n/a 18n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50030757
PNG
(CHEMBL3342196)
Show SMILES CN1CCN(CCCNc2ncnc3n(ncc23)-c2ccc(OCCCc3sc(nc3C(O)=O)N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)cc2)CC1
Show InChI InChI=1S/C43H45N11O4S2/c1-51-20-22-52(23-21-51)18-6-17-44-38-32-25-47-54(39(32)46-27-45-38)29-12-14-30(15-13-29)58-24-5-11-36-37(41(56)57)49-43(60-36)53-19-16-28-7-4-8-31(33(28)26-53)40(55)50-42-48-34-9-2-3-10-35(34)59-42/h2-4,7-10,12-15,25,27H,5-6,11,16-24,26H2,1H3,(H,56,57)(H,44,45,46)(H,48,50,55)
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n/an/an/an/a 20n/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing incubated for 48 hrs in presence of 10% ...


ACS Med Chem Lett 5: 1088-93 (2014)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21448
PNG
(N-Benylpiperazine derivative, 23p | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(cc2)-c2ccccc2)CC1
Show InChI InChI=1S/C48H50N6O5S2/c1-51(2)28-27-41(35-60-43-14-7-4-8-15-43)49-46-26-25-44(33-47(46)54(56)57)61(58,59)50-48(55)39-21-23-42(24-22-39)53-31-29-52(30-32-53)34-40-13-9-10-16-45(40)38-19-17-37(18-20-38)36-11-5-3-6-12-36/h3-26,33,41,49H,27-32,34-35H2,1-2H3,(H,50,55)/t41-/m1/s1
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n/an/an/an/a 22.0n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21448
PNG
(N-Benylpiperazine derivative, 23p | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(cc2)-c2ccccc2)CC1
Show InChI InChI=1S/C48H50N6O5S2/c1-51(2)28-27-41(35-60-43-14-7-4-8-15-43)49-46-26-25-44(33-47(46)54(56)57)61(58,59)50-48(55)39-21-23-42(24-22-39)53-31-29-52(30-32-53)34-40-13-9-10-16-45(40)38-19-17-37(18-20-38)36-11-5-3-6-12-36/h3-26,33,41,49H,27-32,34-35H2,1-2H3,(H,50,55)/t41-/m1/s1
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1 -51.4 100n/a 22n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
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/an/an/a 30.0n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21444
PNG
(N-Benylpiperazine derivative, 23m | N-[(4-{[(2R)-4...)
Show SMILES COc1ccc(cc1)-c1ccccc1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C43H48N6O6S2/c1-46(2)24-23-35(31-56-38-10-5-4-6-11-38)44-41-22-21-39(29-42(41)49(51)52)57(53,54)45-43(50)33-13-17-36(18-14-33)48-27-25-47(26-28-48)30-34-9-7-8-12-40(34)32-15-19-37(55-3)20-16-32/h4-22,29,35,44H,23-28,30-31H2,1-3H3,(H,45,50)/t35-/m1/s1
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n/an/an/an/a 30.0n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
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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<0.5<-53.1<60n/a 30n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21444
PNG
(N-Benylpiperazine derivative, 23m | N-[(4-{[(2R)-4...)
Show SMILES COc1ccc(cc1)-c1ccccc1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C43H48N6O6S2/c1-46(2)24-23-35(31-56-38-10-5-4-6-11-38)44-41-22-21-39(29-42(41)49(51)52)57(53,54)45-43(50)33-13-17-36(18-14-33)48-27-25-47(26-28-48)30-34-9-7-8-12-40(34)32-15-19-37(55-3)20-16-32/h4-22,29,35,44H,23-28,30-31H2,1-3H3,(H,45,50)/t35-/m1/s1
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<0.5<-53.1<60n/a 30n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21421
PNG
(4-Alkyl-4-methoxypiperidine derivative, 8m | N-[(4...)
Show SMILES COC1(Cc2ccccc2-c2ccccc2)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C44H49N5O6S2/c1-47(2)27-24-36(32-56-38-15-8-5-9-16-38)45-41-23-22-39(30-42(41)49(51)52)57(53,54)46-43(50)34-18-20-37(21-19-34)48-28-25-44(55-3,26-29-48)31-35-14-10-11-17-40(35)33-12-6-4-7-13-33/h4-23,30,36,45H,24-29,31-32H2,1-3H3,(H,46,50)/t36-/m1/s1
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n/an/an/an/a 35.0n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21421
PNG
(4-Alkyl-4-methoxypiperidine derivative, 8m | N-[(4...)
Show SMILES COC1(Cc2ccccc2-c2ccccc2)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C44H49N5O6S2/c1-47(2)27-24-36(32-56-38-15-8-5-9-16-38)45-41-23-22-39(30-42(41)49(51)52)57(53,54)46-43(50)34-18-20-37(21-19-34)48-28-25-44(55-3,26-29-48)31-35-14-10-11-17-40(35)33-12-6-4-7-13-33/h4-23,30,36,45H,24-29,31-32H2,1-3H3,(H,46,50)/t36-/m1/s1
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<0.5<-53.1<60n/a 35n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50265716
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C75H122ClN25O24/c1-10-36(7)59(71(122)88-33-55(107)92-48(29-56(108)109)68(119)98-49(30-57(110)111)69(120)96-46(27-39-16-18-40(76)19-17-39)66(117)97-47(28-52(80)104)67(118)94-44(73(124)125)15-13-25-86-75(83)84)101-72(123)60(37(8)11-2)100-61(112)38(9)89-65(116)45(26-34(3)4)95-63(114)43(21-23-51(79)103)93-62(113)41(14-12-24-85-74(81)82)91-54(106)32-87-70(121)58(35(5)6)99-64(115)42(20-22-50(78)102)90-53(105)31-77/h16-19,34-38,41-49,58-60H,10-15,20-33,77H2,1-9H3,(H2,78,102)(H2,79,103)(H2,80,104)(H,87,121)(H,88,122)(H,89,116)(H,90,105)(H,91,106)(H,92,107)(H,93,113)(H,94,118)(H,95,114)(H,96,120)(H,97,117)(H,98,119)(H,99,115)(H,100,112)(H,101,123)(H,108,109)(H,110,111)(H,124,125)(H4,81,82,85)(H4,83,84,86)/t36-,37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,58-,59-,60-/m0/s1
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n/an/an/an/a 38n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21450
PNG
(N-Benylpiperazine derivative, 23r | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C43H45F3N6O5S2/c1-49(2)23-22-35(30-58-37-9-4-3-5-10-37)47-40-21-20-38(28-41(40)52(54)55)59(56,57)48-42(53)32-14-18-36(19-15-32)51-26-24-50(25-27-51)29-33-8-6-7-11-39(33)31-12-16-34(17-13-31)43(44,45)46/h3-21,28,35,47H,22-27,29-30H2,1-2H3,(H,48,53)/t35-/m1/s1
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n/an/an/an/a 40.0n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21450
PNG
(N-Benylpiperazine derivative, 23r | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(cc2)C(F)(F)F)CC1
Show InChI InChI=1S/C43H45F3N6O5S2/c1-49(2)23-22-35(30-58-37-9-4-3-5-10-37)47-40-21-20-38(28-41(40)52(54)55)59(56,57)48-42(53)32-14-18-36(19-15-32)51-26-24-50(25-27-51)29-33-8-6-7-11-39(33)31-12-16-34(17-13-31)43(44,45)46/h3-21,28,35,47H,22-27,29-30H2,1-2H3,(H,48,53)/t35-/m1/s1
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<0.5<-53.1<60n/a 40n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50265717
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C75H122IN25O24/c1-10-36(7)59(71(122)88-33-55(107)92-48(29-56(108)109)68(119)98-49(30-57(110)111)69(120)96-46(27-39-16-18-40(76)19-17-39)66(117)97-47(28-52(80)104)67(118)94-44(73(124)125)15-13-25-86-75(83)84)101-72(123)60(37(8)11-2)100-61(112)38(9)89-65(116)45(26-34(3)4)95-63(114)43(21-23-51(79)103)93-62(113)41(14-12-24-85-74(81)82)91-54(106)32-87-70(121)58(35(5)6)99-64(115)42(20-22-50(78)102)90-53(105)31-77/h16-19,34-38,41-49,58-60H,10-15,20-33,77H2,1-9H3,(H2,78,102)(H2,79,103)(H2,80,104)(H,87,121)(H,88,122)(H,89,116)(H,90,105)(H,91,106)(H,92,107)(H,93,113)(H,94,118)(H,95,114)(H,96,120)(H,97,117)(H,98,119)(H,99,115)(H,100,112)(H,101,123)(H,108,109)(H,110,111)(H,124,125)(H4,81,82,85)(H4,83,84,86)/t36-,37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,58-,59-,60-/m0/s1
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n/an/an/an/a 45n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50030764
PNG
(CHEMBL3342187)
Show SMILES NCc1ccc(OCCCc2sc(nc2C(O)=O)-c2ccc3CCC\C(=N/Nc4nc5ccccc5s4)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/an/an/a 48n/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing in presence of 10% FBS


ACS Med Chem Lett 5: 1088-93 (2014)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50265727
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C82H122ClN25O24/c1-8-40(5)66(78(129)95-38-62(114)99-55(34-63(115)116)75(126)105-56(35-64(117)118)76(127)103-52(31-43-19-22-47(83)23-20-43)73(124)104-54(33-59(87)111)74(125)101-51(80(131)132)17-13-29-93-82(90)91)108-79(130)67(41(6)9-2)107-68(119)42(7)96-72(123)53(32-44-18-21-45-14-10-11-15-46(45)30-44)102-70(121)50(25-27-58(86)110)100-69(120)48(16-12-28-92-81(88)89)98-61(113)37-94-77(128)65(39(3)4)106-71(122)49(24-26-57(85)109)97-60(112)36-84/h10-11,14-15,18-23,30,39-42,48-56,65-67H,8-9,12-13,16-17,24-29,31-38,84H2,1-7H3,(H2,85,109)(H2,86,110)(H2,87,111)(H,94,128)(H,95,129)(H,96,123)(H,97,112)(H,98,113)(H,99,114)(H,100,120)(H,101,125)(H,102,121)(H,103,127)(H,104,124)(H,105,126)(H,106,122)(H,107,119)(H,108,130)(H,115,116)(H,117,118)(H,131,132)(H4,88,89,92)(H4,90,91,93)/t40-,41-,42-,48-,49-,50-,51-,52-,53-,54-,55-,56-,65-,66-,67-/m0/s1
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n/an/an/an/a 53n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50265726
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C82H123N25O24/c1-8-41(5)66(78(128)94-39-62(113)98-55(35-63(114)115)75(125)104-56(36-64(116)117)76(126)102-52(32-44-17-11-10-12-18-44)73(123)103-54(34-59(86)110)74(124)100-51(80(130)131)22-16-30-92-82(89)90)107-79(129)67(42(6)9-2)106-68(118)43(7)95-72(122)53(33-45-23-24-46-19-13-14-20-47(46)31-45)101-70(120)50(26-28-58(85)109)99-69(119)48(21-15-29-91-81(87)88)97-61(112)38-93-77(127)65(40(3)4)105-71(121)49(25-27-57(84)108)96-60(111)37-83/h10-14,17-20,23-24,31,40-43,48-56,65-67H,8-9,15-16,21-22,25-30,32-39,83H2,1-7H3,(H2,84,108)(H2,85,109)(H2,86,110)(H,93,127)(H,94,128)(H,95,122)(H,96,111)(H,97,112)(H,98,113)(H,99,119)(H,100,124)(H,101,120)(H,102,126)(H,103,123)(H,104,125)(H,105,121)(H,106,118)(H,107,129)(H,114,115)(H,116,117)(H,130,131)(H4,87,88,91)(H4,89,90,92)/t41-,42-,43-,48-,49-,50-,51-,52-,53-,54-,55-,56-,65-,66-,67-/m0/s1
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INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50265702
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C75H123N25O24/c1-10-37(7)59(71(121)87-34-55(106)91-48(30-56(107)108)68(118)97-49(31-57(109)110)69(119)95-46(28-40-17-13-12-14-18-40)66(116)96-47(29-52(79)103)67(117)93-44(73(123)124)20-16-26-85-75(82)83)100-72(122)60(38(8)11-2)99-61(111)39(9)88-65(115)45(27-35(3)4)94-63(113)43(22-24-51(78)102)92-62(112)41(19-15-25-84-74(80)81)90-54(105)33-86-70(120)58(36(5)6)98-64(114)42(21-23-50(77)101)89-53(104)32-76/h12-14,17-18,35-39,41-49,58-60H,10-11,15-16,19-34,76H2,1-9H3,(H2,77,101)(H2,78,102)(H2,79,103)(H,86,120)(H,87,121)(H,88,115)(H,89,104)(H,90,105)(H,91,106)(H,92,112)(H,93,117)(H,94,113)(H,95,119)(H,96,116)(H,97,118)(H,98,114)(H,99,111)(H,100,122)(H,107,108)(H,109,110)(H,123,124)(H4,80,81,84)(H4,82,83,85)/t37-,38-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,58-,59-,60-/m0/s1
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INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21445
PNG
(4-(4-{[2-(2-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-c2ccccc2Cl)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-33(30-55-35-11-4-3-5-12-35)44-40-21-20-36(28-41(40)49(51)52)56(53,54)45-42(50)31-16-18-34(19-17-31)48-26-24-47(25-27-48)29-32-10-6-7-13-37(32)38-14-8-9-15-39(38)43/h3-21,28,33,44H,22-27,29-30H2,1-2H3,(H,45,50)/t33-/m1/s1
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n/an/an/an/a 56.0n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21445
PNG
(4-(4-{[2-(2-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-c2ccccc2Cl)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)23-22-33(30-55-35-11-4-3-5-12-35)44-40-21-20-36(28-41(40)49(51)52)56(53,54)45-42(50)31-16-18-34(19-17-31)48-26-24-47(25-27-48)29-32-10-6-7-13-37(32)38-14-8-9-15-39(38)43/h3-21,28,33,44H,22-27,29-30H2,1-2H3,(H,45,50)/t33-/m1/s1
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<0.5<-53.1<60n/a 56n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50265718
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C75H122ClN25O24/c1-10-36(7)59(71(122)88-33-55(107)92-48(29-56(108)109)68(119)98-49(30-57(110)111)69(120)96-46(27-39-15-12-16-40(76)26-39)66(117)97-47(28-52(80)104)67(118)94-44(73(124)125)18-14-24-86-75(83)84)101-72(123)60(37(8)11-2)100-61(112)38(9)89-65(116)45(25-34(3)4)95-63(114)43(20-22-51(79)103)93-62(113)41(17-13-23-85-74(81)82)91-54(106)32-87-70(121)58(35(5)6)99-64(115)42(19-21-50(78)102)90-53(105)31-77/h12,15-16,26,34-38,41-49,58-60H,10-11,13-14,17-25,27-33,77H2,1-9H3,(H2,78,102)(H2,79,103)(H2,80,104)(H,87,121)(H,88,122)(H,89,116)(H,90,105)(H,91,106)(H,92,107)(H,93,113)(H,94,118)(H,95,114)(H,96,120)(H,97,117)(H,98,119)(H,99,115)(H,100,112)(H,101,123)(H,108,109)(H,110,111)(H,124,125)(H4,81,82,85)(H4,83,84,86)/t36-,37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,58-,59-,60-/m0/s1
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INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50265719
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C75H129N25O24/c1-10-37(7)59(71(121)87-34-55(106)91-48(30-56(107)108)68(118)97-49(31-57(109)110)69(119)95-46(28-40-17-13-12-14-18-40)66(116)96-47(29-52(79)103)67(117)93-44(73(123)124)20-16-26-85-75(82)83)100-72(122)60(38(8)11-2)99-61(111)39(9)88-65(115)45(27-35(3)4)94-63(113)43(22-24-51(78)102)92-62(112)41(19-15-25-84-74(80)81)90-54(105)33-86-70(120)58(36(5)6)98-64(114)42(21-23-50(77)101)89-53(104)32-76/h35-49,58-60H,10-34,76H2,1-9H3,(H2,77,101)(H2,78,102)(H2,79,103)(H,86,120)(H,87,121)(H,88,115)(H,89,104)(H,90,105)(H,91,106)(H,92,112)(H,93,117)(H,94,113)(H,95,119)(H,96,116)(H,97,118)(H,98,114)(H,99,111)(H,100,122)(H,107,108)(H,109,110)(H,123,124)(H4,80,81,84)(H4,82,83,85)/t37-,38-,39-,41-,42-,43-,44-,45-,46-,47-,48-,49-,58-,59-,60-/m0/s1
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n/an/an/an/a 58n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50030761
PNG
(CHEMBL3342192)
Show SMILES OC(=O)c1nc(sc1CCCOc1ccc(cc1)-n1ncc2cncnc12)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C35H28N8O4S2/c44-32(41-34-39-27-7-1-2-8-28(27)48-34)25-6-3-5-21-14-15-42(19-26(21)25)35-40-30(33(45)46)29(49-35)9-4-16-47-24-12-10-23(11-13-24)43-31-22(18-38-43)17-36-20-37-31/h1-3,5-8,10-13,17-18,20H,4,9,14-16,19H2,(H,45,46)(H,39,41,44)
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n/an/an/an/a 60n/an/an/an/a



AbbVie, Inc.

Curated by ChEMBL


Assay Description
Inhibition of BCL-XL (unknown origin) expressed in mcl-1 deficient MEF assessed as induction of cell killing incubated for 48 hrs in presence of 10% ...


ACS Med Chem Lett 5: 1088-93 (2014)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50265689
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H]([C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C73H127N25O24/c1-11-15-18-39(90-62(112)41(21-23-48(75)99)87-51(102)31-74)60(110)84-32-52(103)88-40(19-16-25-82-72(78)79)61(111)91-42(22-24-49(76)100)63(113)93-44(27-34(5)6)64(114)86-38(10)59(109)96-58(37(9)14-4)70(120)98-56(35(7)12-2)68(118)85-33-53(104)89-46(29-54(105)106)66(116)94-47(30-55(107)108)67(117)97-57(36(8)13-3)69(119)95-45(28-50(77)101)65(115)92-43(71(121)122)20-17-26-83-73(80)81/h34-47,56-58H,11-33,74H2,1-10H3,(H2,75,99)(H2,76,100)(H2,77,101)(H,84,110)(H,85,118)(H,86,114)(H,87,102)(H,88,103)(H,89,104)(H,90,112)(H,91,111)(H,92,115)(H,93,113)(H,94,116)(H,95,119)(H,96,109)(H,97,117)(H,98,120)(H,105,106)(H,107,108)(H,121,122)(H4,78,79,82)(H4,80,81,83)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,56-,57-,58-/m0/s1
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n/an/an/an/a 71n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50265720
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C79H125N25O24/c1-10-39(7)63(75(125)91-36-59(110)95-52(32-60(111)112)72(122)101-53(33-61(113)114)73(123)99-50(30-43-19-14-18-42-17-12-13-20-44(42)43)70(120)100-51(31-56(83)107)71(121)97-48(77(127)128)22-16-28-89-79(86)87)104-76(126)64(40(8)11-2)103-65(115)41(9)92-69(119)49(29-37(3)4)98-67(117)47(24-26-55(82)106)96-66(116)45(21-15-27-88-78(84)85)94-58(109)35-90-74(124)62(38(5)6)102-68(118)46(23-25-54(81)105)93-57(108)34-80/h12-14,17-20,37-41,45-53,62-64H,10-11,15-16,21-36,80H2,1-9H3,(H2,81,105)(H2,82,106)(H2,83,107)(H,90,124)(H,91,125)(H,92,119)(H,93,108)(H,94,109)(H,95,110)(H,96,116)(H,97,121)(H,98,117)(H,99,123)(H,100,120)(H,101,122)(H,102,118)(H,103,115)(H,104,126)(H,111,112)(H,113,114)(H,127,128)(H4,84,85,88)(H4,86,87,89)/t39-,40-,41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,62-,63-,64-/m0/s1
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n/an/an/an/a 77n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21436
PNG
(N-Benylpiperazine derivative, 23d | N-[(4-{[(2R)-4...)
Show SMILES CSc1ccccc1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C37H44N6O5S3/c1-40(2)20-19-30(27-50-32-10-5-4-6-11-32)38-34-18-17-33(25-35(34)43(45)46)51(47,48)39-37(44)28-13-15-31(16-14-28)42-23-21-41(22-24-42)26-29-9-7-8-12-36(29)49-3/h4-18,25,30,38H,19-24,26-27H2,1-3H3,(H,39,44)/t30-/m1/s1
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<0.5<-53.1<60n/a 95n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21436
PNG
(N-Benylpiperazine derivative, 23d | N-[(4-{[(2R)-4...)
Show SMILES CSc1ccccc1CN1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C37H44N6O5S3/c1-40(2)20-19-30(27-50-32-10-5-4-6-11-32)38-34-18-17-33(25-35(34)43(45)46)51(47,48)39-37(44)28-13-15-31(16-14-28)42-23-21-41(22-24-42)26-29-9-7-8-12-36(29)49-3/h4-18,25,30,38H,19-24,26-27H2,1-3H3,(H,39,44)/t30-/m1/s1
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n/an/an/an/a 95.1n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21420
PNG
(4-Alkyl-4-methoxypiperidine derivative, 8l | 4-{4-...)
Show SMILES COC1(Cc2ccccc2Br)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C38H44BrN5O6S2/c1-42(2)22-19-30(27-51-32-10-5-4-6-11-32)40-35-18-17-33(25-36(35)44(46)47)52(48,49)41-37(45)28-13-15-31(16-14-28)43-23-20-38(50-3,21-24-43)26-29-9-7-8-12-34(29)39/h4-18,25,30,40H,19-24,26-27H2,1-3H3,(H,41,45)/t30-/m1/s1
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<0.5<-53.1<60n/a 100n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21420
PNG
(4-Alkyl-4-methoxypiperidine derivative, 8l | 4-{4-...)
Show SMILES COC1(Cc2ccccc2Br)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C38H44BrN5O6S2/c1-42(2)22-19-30(27-51-32-10-5-4-6-11-32)40-35-18-17-33(25-36(35)44(46)47)52(48,49)41-37(45)28-13-15-31(16-14-28)43-23-20-38(50-3,21-24-43)26-29-9-7-8-12-34(29)39/h4-18,25,30,40H,19-24,26-27H2,1-3H3,(H,41,45)/t30-/m1/s1
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n/an/an/an/a 100n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50265701
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CCCC[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C72H125N25O24/c1-11-14-17-39(60(110)93-44(27-49(76)100)64(114)91-42(70(120)121)19-16-25-82-72(79)80)89-66(116)46(29-54(106)107)94-65(115)45(28-53(104)105)88-52(103)32-84-68(118)56(35(8)12-2)97-69(119)57(36(9)13-3)96-58(108)37(10)85-63(113)43(26-33(4)5)92-61(111)41(21-23-48(75)99)90-59(109)38(18-15-24-81-71(77)78)87-51(102)31-83-67(117)55(34(6)7)95-62(112)40(20-22-47(74)98)86-50(101)30-73/h33-46,55-57H,11-32,73H2,1-10H3,(H2,74,98)(H2,75,99)(H2,76,100)(H,83,117)(H,84,118)(H,85,113)(H,86,101)(H,87,102)(H,88,103)(H,89,116)(H,90,109)(H,91,114)(H,92,111)(H,93,110)(H,94,115)(H,95,112)(H,96,108)(H,97,119)(H,104,105)(H,106,107)(H,120,121)(H4,77,78,81)(H4,79,80,82)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,55-,56-,57-/m0/s1
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n/an/an/an/a 118n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50265703
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C79H125N25O24/c1-10-39(7)63(75(125)91-36-59(110)95-52(32-60(111)112)72(122)101-53(33-61(113)114)73(123)99-50(30-42-20-21-43-16-12-13-17-44(43)29-42)70(120)100-51(31-56(83)107)71(121)97-48(77(127)128)19-15-27-89-79(86)87)104-76(126)64(40(8)11-2)103-65(115)41(9)92-69(119)49(28-37(3)4)98-67(117)47(23-25-55(82)106)96-66(116)45(18-14-26-88-78(84)85)94-58(109)35-90-74(124)62(38(5)6)102-68(118)46(22-24-54(81)105)93-57(108)34-80/h12-13,16-17,20-21,29,37-41,45-53,62-64H,10-11,14-15,18-19,22-28,30-36,80H2,1-9H3,(H2,81,105)(H2,82,106)(H2,83,107)(H,90,124)(H,91,125)(H,92,119)(H,93,108)(H,94,109)(H,95,110)(H,96,116)(H,97,121)(H,98,117)(H,99,123)(H,100,120)(H,101,122)(H,102,118)(H,103,115)(H,104,126)(H,111,112)(H,113,114)(H,127,128)(H4,84,85,88)(H4,86,87,89)/t39-,40-,41-,45-,46-,47-,48-,49-,50-,51-,52-,53-,62-,63-,64-/m0/s1
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n/an/an/an/a 125n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50265695
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C79H125N25O24/c1-10-38(6)62(74(124)91-36-58(110)95-51(32-59(111)112)71(121)99-52(33-60(113)114)72(122)103-63(39(7)11-2)75(125)100-50(31-55(83)107)70(120)97-48(77(127)128)20-16-28-89-79(86)87)104-76(126)64(40(8)12-3)102-65(115)41(9)92-69(119)49(30-42-21-22-43-17-13-14-18-44(43)29-42)98-67(117)47(24-26-54(82)106)96-66(116)45(19-15-27-88-78(84)85)94-57(109)35-90-73(123)61(37(4)5)101-68(118)46(23-25-53(81)105)93-56(108)34-80/h13-14,17-18,21-22,29,37-41,45-52,61-64H,10-12,15-16,19-20,23-28,30-36,80H2,1-9H3,(H2,81,105)(H2,82,106)(H2,83,107)(H,90,123)(H,91,124)(H,92,119)(H,93,108)(H,94,109)(H,95,110)(H,96,116)(H,97,120)(H,98,117)(H,99,121)(H,100,125)(H,101,118)(H,102,115)(H,103,122)(H,104,126)(H,111,112)(H,113,114)(H,127,128)(H4,84,85,88)(H4,86,87,89)/t38-,39-,40-,41-,45-,46-,47-,48-,49-,50-,51-,52-,61-,62-,63-,64-/m0/s1
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n/an/an/an/a 127n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21449
PNG
(N-Benylpiperazine derivative, 23q | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(F)cc2)CC1
Show InChI InChI=1S/C42H45FN6O5S2/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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<0.5<-53.1<60n/a 130n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21449
PNG
(N-Benylpiperazine derivative, 23q | N-[(4-{[(2R)-4...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2-c2ccc(F)cc2)CC1
Show InChI InChI=1S/C42H45FN6O5S2/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/an/an/a 130n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21419
PNG
(4-Alkyl-4-methoxypiperidine derivative, 8k | N-[(4...)
Show SMILES COc1ccccc1CC1(CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O)OC
Show InChI InChI=1S/C39H47N5O7S2/c1-42(2)23-20-31(28-52-33-11-6-5-7-12-33)40-35-19-18-34(26-36(35)44(46)47)53(48,49)41-38(45)29-14-16-32(17-15-29)43-24-21-39(51-4,22-25-43)27-30-10-8-9-13-37(30)50-3/h5-19,26,31,40H,20-25,27-28H2,1-4H3,(H,41,45)/t31-/m1/s1
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n/an/an/an/a 150n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21418
PNG
(4-Alkyl-4-methoxypiperidine derivative, 8j | N-[(4...)
Show SMILES COC1(Cc2ccccc2C)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C39H47N5O6S2/c1-29-10-8-9-11-31(29)27-39(50-4)21-24-43(25-22-39)33-16-14-30(15-17-33)38(45)41-52(48,49)35-18-19-36(37(26-35)44(46)47)40-32(20-23-42(2)3)28-51-34-12-6-5-7-13-34/h5-19,26,32,40H,20-25,27-28H2,1-4H3,(H,41,45)/t32-/m1/s1
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n/an/an/an/a 150n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21426
PNG
(4-Piperidinebenzylidene derivative, 10e | N-[(4-{[...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)=Cc1ccccc1C(F)(F)F
Show InChI InChI=1S/C38H40F3N5O5S2/c1-44(2)21-20-30(26-52-32-9-4-3-5-10-32)42-35-17-16-33(25-36(35)46(48)49)53(50,51)43-37(47)28-12-14-31(15-13-28)45-22-18-27(19-23-45)24-29-8-6-7-11-34(29)38(39,40)41/h3-17,24-25,30,42H,18-23,26H2,1-2H3,(H,43,47)/t30-/m1/s1
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n/an/an/an/a 150n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21426
PNG
(4-Piperidinebenzylidene derivative, 10e | N-[(4-{[...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)=Cc1ccccc1C(F)(F)F
Show InChI InChI=1S/C38H40F3N5O5S2/c1-44(2)21-20-30(26-52-32-9-4-3-5-10-32)42-35-17-16-33(25-36(35)46(48)49)53(50,51)43-37(47)28-12-14-31(15-13-28)45-22-18-27(19-23-45)24-29-8-6-7-11-34(29)38(39,40)41/h3-17,24-25,30,42H,18-23,26H2,1-2H3,(H,43,47)/t30-/m1/s1
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<0.5<-53.1 300n/a 150n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21418
PNG
(4-Alkyl-4-methoxypiperidine derivative, 8j | N-[(4...)
Show SMILES COC1(Cc2ccccc2C)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C39H47N5O6S2/c1-29-10-8-9-11-31(29)27-39(50-4)21-24-43(25-22-39)33-16-14-30(15-17-33)38(45)41-52(48,49)35-18-19-36(37(26-35)44(46)47)40-32(20-23-42(2)3)28-51-34-12-6-5-7-13-34/h5-19,26,32,40H,20-25,27-28H2,1-4H3,(H,41,45)/t32-/m1/s1
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<0.5<-53.1 71n/a 150n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21419
PNG
(4-Alkyl-4-methoxypiperidine derivative, 8k | N-[(4...)
Show SMILES COc1ccccc1CC1(CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O)OC
Show InChI InChI=1S/C39H47N5O7S2/c1-42(2)23-20-31(28-52-33-11-6-5-7-12-33)40-35-19-18-34(26-36(35)44(46)47)53(48,49)41-38(45)29-14-16-32(17-15-29)43-24-21-39(51-4,22-25-43)27-30-10-8-9-13-37(30)50-3/h5-19,26,31,40H,20-25,27-28H2,1-4H3,(H,41,45)/t31-/m1/s1
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1.10 -51.1 75n/a 150n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50265721
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C75H123N25O25/c1-10-36(7)59(71(122)87-33-55(107)91-48(29-56(108)109)68(119)97-49(30-57(110)111)69(120)95-46(27-39-16-18-40(101)19-17-39)66(117)96-47(28-52(79)104)67(118)93-44(73(124)125)15-13-25-85-75(82)83)100-72(123)60(37(8)11-2)99-61(112)38(9)88-65(116)45(26-34(3)4)94-63(114)43(21-23-51(78)103)92-62(113)41(14-12-24-84-74(80)81)90-54(106)32-86-70(121)58(35(5)6)98-64(115)42(20-22-50(77)102)89-53(105)31-76/h16-19,34-38,41-49,58-60,101H,10-15,20-33,76H2,1-9H3,(H2,77,102)(H2,78,103)(H2,79,104)(H,86,121)(H,87,122)(H,88,116)(H,89,105)(H,90,106)(H,91,107)(H,92,113)(H,93,118)(H,94,114)(H,95,120)(H,96,117)(H,97,119)(H,98,115)(H,99,112)(H,100,123)(H,108,109)(H,110,111)(H,124,125)(H4,80,81,84)(H4,82,83,85)/t36-,37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,58-,59-,60-/m0/s1
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n/an/an/an/a 159n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21432
PNG
(4-Piperidinebenzylidene derivative, 10k | N-[(4-{[...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)=Cc1ccccc1-c1ccccc1
Show InChI InChI=1S/C43H45N5O5S2/c1-46(2)26-25-36(31-54-38-14-7-4-8-15-38)44-41-22-21-39(30-42(41)48(50)51)55(52,53)45-43(49)34-17-19-37(20-18-34)47-27-23-32(24-28-47)29-35-13-9-10-16-40(35)33-11-5-3-6-12-33/h3-22,29-30,36,44H,23-28,31H2,1-2H3,(H,45,49)/t36-/m1/s1
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n/an/an/an/a 160n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21432
PNG
(4-Piperidinebenzylidene derivative, 10k | N-[(4-{[...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)=Cc1ccccc1-c1ccccc1
Show InChI InChI=1S/C43H45N5O5S2/c1-46(2)26-25-36(31-54-38-14-7-4-8-15-38)44-41-22-21-39(30-42(41)48(50)51)55(52,53)45-43(49)34-17-19-37(20-18-34)47-27-23-32(24-28-47)29-35-13-9-10-16-40(35)33-11-5-3-6-12-33/h3-22,29-30,36,44H,23-28,31H2,1-2H3,(H,45,49)/t36-/m1/s1
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<0.5<-53.1 83n/a 160n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21417
PNG
(4-Alkyl-4-methoxypiperidine derivative, 8i | N-[(4...)
Show SMILES COC1(Cc2ccccc2F)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C38H44FN5O6S2/c1-42(2)22-19-30(27-51-32-10-5-4-6-11-32)40-35-18-17-33(25-36(35)44(46)47)52(48,49)41-37(45)28-13-15-31(16-14-28)43-23-20-38(50-3,21-24-43)26-29-9-7-8-12-34(29)39/h4-18,25,30,40H,19-24,26-27H2,1-3H3,(H,41,45)/t30-/m1/s1
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n/an/an/an/a 180n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21446
PNG
(4-(4-{[2-(3-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-c2cccc(Cl)c2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)22-21-35(30-55-37-12-4-3-5-13-37)44-40-20-19-38(28-41(40)49(51)52)56(53,54)45-42(50)31-15-17-36(18-16-31)48-25-23-47(24-26-48)29-33-9-6-7-14-39(33)32-10-8-11-34(43)27-32/h3-20,27-28,35,44H,21-26,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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n/an/an/an/a 180n/an/an/an/a



Universit£ degli Studi di Palermo

Curated by ChEMBL


Assay Description
Inhibition of Bcl-XL


Eur J Med Chem 45: 4774-82 (2010)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21446
PNG
(4-(4-{[2-(3-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-c2cccc(Cl)c2)CC1
Show InChI InChI=1S/C42H45ClN6O5S2/c1-46(2)22-21-35(30-55-37-12-4-3-5-13-37)44-40-20-19-38(28-41(40)49(51)52)56(53,54)45-42(50)31-15-17-36(18-16-31)48-25-23-47(24-26-48)29-33-9-6-7-14-39(33)32-10-8-11-34(43)27-32/h3-20,27-28,35,44H,21-26,29-30H2,1-2H3,(H,45,50)/t35-/m1/s1
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<0.5<-53.1 140n/a 180n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM21417
PNG
(4-Alkyl-4-methoxypiperidine derivative, 8i | N-[(4...)
Show SMILES COC1(Cc2ccccc2F)CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(C)C)CSc2ccccc2)c(c1)[N+]([O-])=O
Show InChI InChI=1S/C38H44FN5O6S2/c1-42(2)22-19-30(27-51-32-10-5-4-6-11-32)40-35-18-17-33(25-36(35)44(46)47)52(48,49)41-37(45)28-13-15-31(16-14-28)43-23-20-38(50-3,21-24-43)26-29-9-7-8-12-34(29)39/h4-18,25,30,40H,19-24,26-27H2,1-3H3,(H,41,45)/t30-/m1/s1
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0.900 -51.6 79n/a 180n/an/a7.425



Abbott Laboratories



Assay Description
The binding affinities (Ki) of compounds were determined using fluorescence polarization assays (FPA) that measure their ability to competitively dis...


J Med Chem 50: 641-62 (2007)

More data for this
Ligand-Target Pair
Bcl-xL/BAK


(Homo sapiens)
BDBM50265711
PNG
((2S,5S,8S,11S,14S)-14-((5S,8S,11S,14S,17S,20S,26S,...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CN)C(C)C)C(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C75H122ClN25O24/c1-10-36(7)59(100-61(112)38(9)89-66(117)45(25-34(3)4)95-64(115)43(20-22-51(79)103)93-63(114)41(17-13-23-85-74(81)82)91-54(106)33-88-70(121)58(35(5)6)99-65(116)42(19-21-50(78)102)90-53(105)31-77)71(122)97-46(27-39-15-12-16-40(76)26-39)62(113)87-32-55(107)92-48(29-56(108)109)68(119)96-49(30-57(110)111)69(120)101-60(37(8)11-2)72(123)98-47(28-52(80)104)67(118)94-44(73(124)125)18-14-24-86-75(83)84/h12,15-16,26,34-38,41-49,58-60H,10-11,13-14,17-25,27-33,77H2,1-9H3,(H2,78,102)(H2,79,103)(H2,80,104)(H,87,113)(H,88,121)(H,89,117)(H,90,105)(H,91,106)(H,92,107)(H,93,114)(H,94,118)(H,95,115)(H,96,119)(H,97,122)(H,98,123)(H,99,116)(H,100,112)(H,101,120)(H,108,109)(H,110,111)(H,124,125)(H4,81,82,85)(H4,83,84,86)/t36-,37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,58-,59-,60-/m0/s1
PDB
MMDB

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KEGG

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n/an/an/an/a 200n/an/an/an/a



INSERM

Curated by ChEMBL


Assay Description
Binding affinity to recombinant Bcl-XL (unknown origin) expressed in Escherichia coli BL21 by fluorescence polarization assay


Eur J Med Chem 43: 966-72 (2008)

More data for this
Ligand-Target Pair
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