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Compile Data Set for Download or QSAR

Found 60 hits of kd data for polymerid = 3744   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
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/a 0.130n/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 assessed as dissociation rate by surface plasmon resonance assay


J Med Chem 56: 5514-40 (2014)

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


(Homo sapiens)
BDBM50436625
PNG
(CHEMBL2398169)
Show SMILES CC[C@H](C)[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](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(O)=O)NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]12)[C@@H](C)CC)[C@@H](C)CC)C(=O)NCC(=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](CC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(O)=O
Show InChI InChI=1S/C149H242N48O46S/c1-14-72(8)112(136(235)170-68-105(204)173-98(67-111(215)216)132(231)178-87(46-51-107(207)208)123(222)187-94(63-78-29-18-17-19-30-78)130(229)188-96(65-103(151)202)131(230)179-88(47-52-108(209)210)127(226)194-116(77(13)199)140(239)189-95(64-79-40-42-80(200)43-41-79)134(233)195-115(76(12)198)139(238)182-82(32-23-55-165-144(154)155)120(219)184-91(142(241)242)36-27-59-169-148(162)163)191-124(223)83(33-24-56-166-145(156)157)175-119(218)81(31-22-54-164-143(152)153)176-128(227)92(61-70(4)5)185-122(221)86(45-50-106(205)206)177-121(220)85(44-49-102(150)201)174-118(217)75(11)171-137(236)113(73(9)15-2)192-125(224)84(34-25-57-167-146(158)159)181-138(237)114(74(10)16-3)193-126(225)89(48-53-109(211)212)180-135(234)100-37-28-60-197(100)141(240)90(35-26-58-168-147(160)161)183-129(228)93(62-71(6)7)186-133(232)97(66-110(213)214)172-104(203)39-21-20-38-101-117-99(69-244-101)190-149(243)196-117/h17-19,29-30,40-43,70-77,81-101,112-117,198-200H,14-16,20-28,31-39,44-69H2,1-13H3,(H2,150,201)(H2,151,202)(H,170,235)(H,171,236)(H,172,203)(H,173,204)(H,174,217)(H,175,218)(H,176,227)(H,177,220)(H,178,231)(H,179,230)(H,180,234)(H,181,237)(H,182,238)(H,183,228)(H,184,219)(H,185,221)(H,186,232)(H,187,222)(H,188,229)(H,189,239)(H,191,223)(H,192,224)(H,193,225)(H,194,226)(H,195,233)(H,205,206)(H,207,208)(H,209,210)(H,211,212)(H,213,214)(H,215,216)(H,241,242)(H4,152,153,164)(H4,154,155,165)(H4,156,157,166)(H4,158,159,167)(H4,160,161,168)(H4,162,163,169)(H2,190,196,243)/t72-,73-,74-,75-,76+,77+,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,112-,113-,114-,115-,116-,117-/m0/s1
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n/an/an/a 0.140n/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 assessed as dissociation rate by surface plasmon resonance assay


J Med Chem 56: 5514-40 (2014)

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/a 0.370n/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-Xl


J Med Chem 54: 1914-26 (2011)

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


(Homo sapiens)
BDBM50172738
PNG
(CHEMBL441321 | GQVGRQLAIIGDDINR)
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](CCCNC(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](CCCNC(N)=N)C(O)=O
Show InChI InChI=1S/C72H125N25O24/c1-12-34(8)55(67(117)84-31-51(103)88-44(27-52(104)105)64(114)92-45(28-53(106)107)65(115)96-56(35(9)13-2)68(118)93-43(26-48(76)100)63(113)90-41(70(120)121)18-16-24-82-72(79)80)97-69(119)57(36(10)14-3)95-58(108)37(11)85-62(112)42(25-32(4)5)91-60(110)40(20-22-47(75)99)89-59(109)38(17-15-23-81-71(77)78)87-50(102)30-83-66(116)54(33(6)7)94-61(111)39(19-21-46(74)98)86-49(101)29-73/h32-45,54-57H,12-31,73H2,1-11H3,(H2,74,98)(H2,75,99)(H2,76,100)(H,83,116)(H,84,117)(H,85,112)(H,86,101)(H,87,102)(H,88,103)(H,89,109)(H,90,113)(H,91,110)(H,92,114)(H,93,118)(H,94,111)(H,95,108)(H,96,115)(H,97,119)(H,104,105)(H,106,107)(H,120,121)(H4,77,78,81)(H4,79,80,82)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,54-,55-,56-,57-/m0/s1
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n/an/an/a 3.5n/an/an/an/an/a



University of Washington

Curated by ChEMBL


Assay Description
Binding affinity for GST-tagged human wild type Bcl-2-like protein 1 expressed in Escherichia coli BL21 cells at 35 nM Bodipy-labelled compound after...


Bioorg Med Chem Lett 21: 4951-5 (2011)

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


(Homo sapiens)
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)
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n/an/an/a 4.10n/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 assessed as dissociation rate by surface plasmon resonance assay


J Med Chem 56: 5514-40 (2014)

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


(Homo sapiens)
BDBM50339777
PNG
((R)-N-(7-(4-((4'-chlorobiphenyl-2-yl)methyl)pipera...)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ncnc2cc(ccc12)N1CCN(Cc2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1S/C43H45ClN8O4S2/c1-49(2)21-20-34(29-57-36-9-4-3-5-10-36)47-40-19-17-37(27-42(40)52(53)54)58(55,56)48-43-39-18-16-35(26-41(39)45-30-46-43)51-24-22-50(23-25-51)28-32-8-6-7-11-38(32)31-12-14-33(44)15-13-31/h3-19,26-27,30,34,47H,20-25,28-29H2,1-2H3,(H,45,46,48)/t34-/m1/s1
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n/an/an/a 4.20n/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-Xl


J Med Chem 54: 1914-26 (2011)

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


(Homo sapiens)
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/an/a<5n/an/an/an/an/a



Genentech

Curated by ChEMBL


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


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

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


(Homo sapiens)
BDBM50020930
PNG
(CHEMBL3287293)
Show SMILES OC(=O)c1csc(n1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C21H16N4O3S2/c26-18(24-20-22-15-6-1-2-7-17(15)30-20)13-5-3-4-12-8-9-25(10-14(12)13)21-23-16(11-29-21)19(27)28/h1-7,11H,8-10H2,(H,27,28)(H,22,24,26)
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n/an/an/a 10n/an/an/an/an/a



Genentech

Curated by ChEMBL


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


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

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


(Homo sapiens)
BDBM50020929
PNG
(CHEMBL3287292)
Show SMILES OC(=O)c1cccc(n1)N1CCc2cccc(C(=O)Nc3nc4ccccc4s3)c2C1
Show InChI InChI=1S/C23H18N4O3S/c28-21(26-23-25-17-7-1-2-9-19(17)31-23)15-6-3-5-14-11-12-27(13-16(14)15)20-10-4-8-18(24-20)22(29)30/h1-10H,11-13H2,(H,29,30)(H,25,26,28)
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n/an/an/a 38n/an/an/an/an/a



Genentech

Curated by ChEMBL


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


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

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


(Homo sapiens)
BDBM174845
PNG
(US9115061, XII)
Show SMILES Cc1ccc(CC(=O)c2c(O)c(O)cc3c(O)c(c(C)cc23)-c2c(C)cc3c(C(=O)Cc4ccc(C)cc4)c(O)c(O)cc3c2O)cc1
Show InChI InChI=1S/C40H34O8/c1-19-5-9-23(10-6-19)15-29(41)35-25-13-21(3)33(37(45)27(25)17-31(43)39(35)47)34-22(4)14-26-28(38(34)46)18-32(44)40(48)36(26)30(42)16-24-11-7-20(2)8-12-24/h5-14,17-18,43-48H,15-16H2,1-4H3
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US Patent
n/an/an/a 40n/an/an/an/an/a



BURNHAM INSTITUTE FOR MEDICAL RESEARCH

US Patent


Assay Description
Titrations were performed using a VP-ITC or ITC200 calorimeter from Microcal (Northampton, Mass.). BCL-XL was used at concentrations between 25 and 1...


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


(Homo sapiens)
BDBM50436648
PNG
(CHEMBL2398286)
Show SMILES CC(N=Nc1nc2ccccc2s1)c1cccc(c1)-c1cccc(n1)C(O)=O
Show InChI InChI=1S/C21H16N4O2S/c1-13(24-25-21-23-17-8-2-3-11-19(17)28-21)14-6-4-7-15(12-14)16-9-5-10-18(22-16)20(26)27/h2-13H,1H3,(H,26,27)
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n/an/an/a 61n/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 assessed as direct binding constant at steady state by surface plasmon resonance assay


J Med Chem 56: 5514-40 (2014)

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


(Homo sapiens)
BDBM50436648
PNG
(CHEMBL2398286)
Show SMILES CC(N=Nc1nc2ccccc2s1)c1cccc(c1)-c1cccc(n1)C(O)=O
Show InChI InChI=1S/C21H16N4O2S/c1-13(24-25-21-23-17-8-2-3-11-19(17)28-21)14-6-4-7-15(12-14)16-9-5-10-18(22-16)20(26)27/h2-13H,1H3,(H,26,27)
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n/an/an/a 79n/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 assessed as dissociation rate by surface plasmon resonance assay


J Med Chem 56: 5514-40 (2014)

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


(Homo sapiens)
BDBM50316672
PNG
((R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5-((...)
Show SMILES C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1
Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1
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n/an/an/a 100n/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL by isothermal titration calorimetric assay


J Med Chem 53: 4166-76 (2010)

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


(Homo sapiens)
BDBM50316672
PNG
((R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5-((...)
Show SMILES C[C@@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1
Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1
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n/an/an/a 100n/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL by isothermal titration calorimetric assay


J Med Chem 53: 4166-76 (2010)

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


(Homo sapiens)
BDBM31810
PNG
(Apogossypol derivative, 8r)
Show SMILES CC(CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NCC(C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1
Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)
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n/an/a 760 110n/an/an/a7.423



Burnham Institute for Medical Research



Assay Description
FPAs were performed using various concentrations of GST-Bcl-2 family proteins, incubated with FITC-conjugated peptide substrates in the presence of i...


J Med Chem 52: 4511-23 (2009)

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


(Homo sapiens)
BDBM31809
PNG
(Apogossypol derivative, 8k)
Show SMILES CC(NC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC(C)c3ccc(Cl)cc3)c(O)c(O)cc2c1O)c1ccc(Cl)cc1
Show InChI InChI=1S/C40H34Cl2N2O8/c1-17-13-25-27(15-29(45)37(49)33(25)39(51)43-19(3)21-5-9-23(41)10-6-21)35(47)31(17)32-18(2)14-26-28(36(32)48)16-30(46)38(50)34(26)40(52)44-20(4)22-7-11-24(42)12-8-22/h5-16,19-20,45-50H,1-4H3,(H,43,51)(H,44,52)
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n/an/a 270 110n/an/an/a7.423



Burnham Institute for Medical Research



Assay Description
FPAs were performed using various concentrations of GST-Bcl-2 family proteins, incubated with FITC-conjugated peptide substrates in the presence of i...


J Med Chem 52: 4511-23 (2009)

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


(Homo sapiens)
BDBM31807
PNG
(Apogossypol derivative, 8q)
Show SMILES CCc1ccc(CCNC(=O)c2c(O)c(O)cc3c(O)c(c(C)cc23)-c2c(C)cc3c(C(=O)NCCc4ccc(CC)cc4)c(O)c(O)cc3c2O)cc1
Show InChI InChI=1S/C44H44N2O8/c1-5-25-7-11-27(12-8-25)15-17-45-43(53)37-29-19-23(3)35(39(49)31(29)21-33(47)41(37)51)36-24(4)20-30-32(40(36)50)22-34(48)42(52)38(30)44(54)46-18-16-28-13-9-26(6-2)10-14-28/h7-14,19-22,47-52H,5-6,15-18H2,1-4H3,(H,45,53)(H,46,54)
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n/an/a 930 120n/an/an/a7.423



Burnham Institute for Medical Research



Assay Description
FPAs were performed using various concentrations of GST-Bcl-2 family proteins, incubated with FITC-conjugated peptide substrates in the presence of i...


J Med Chem 52: 4511-23 (2009)

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


(Homo sapiens)
BDBM174838
PNG
(US9115061, I)
Show SMILES Cc1cc2c(C(=O)Cc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)Cc3ccccc3)c(O)c(O)cc2c1O
Show InChI InChI=1S/C38H30O8/c1-19-13-23-25(17-29(41)37(45)33(23)27(39)15-21-9-5-3-6-10-21)35(43)31(19)32-20(2)14-24-26(36(32)44)18-30(42)38(46)34(24)28(40)16-22-11-7-4-8-12-22/h3-14,17-18,41-46H,15-16H2,1-2H3
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n/an/an/a 170n/an/an/an/an/a



BURNHAM INSTITUTE FOR MEDICAL RESEARCH

US Patent


Assay Description
Titrations were performed using a VP-ITC or ITC200 calorimeter from Microcal (Northampton, Mass.). BCL-XL was used at concentrations between 25 and 1...


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


(Homo sapiens)
BDBM50316671
PNG
((S)-1,(R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl...)
Show SMILES C[C@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1
Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m1/s1
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n/an/an/a 400n/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL by isothermal titration calorimetric assay


J Med Chem 53: 4166-76 (2010)

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


(Homo sapiens)
BDBM50316671
PNG
((S)-1,(R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl...)
Show SMILES C[C@H](CNC(=O)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(=O)NC[C@@H](C)c3ccccc3)c(O)c(O)cc2c1O)c1ccccc1
Show InChI InChI=1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m1/s1
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n/an/an/a 400n/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL by isothermal titration calorimetric assay


J Med Chem 53: 4166-76 (2010)

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


(Homo sapiens)
BDBM31803
PNG
(Apogossypol derivative, 12e)
Show SMILES Cc1cc2c(CCc3ccccc3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(CCc3ccccc3)c(O)c(O)cc2c1O
Show InChI InChI=1S/C38H34O6/c1-21-17-27-25(15-13-23-9-5-3-6-10-23)35(41)31(39)19-29(27)37(43)33(21)34-22(2)18-28-26(16-14-24-11-7-4-8-12-24)36(42)32(40)20-30(28)38(34)44/h3-12,17-20,39-44H,13-16H2,1-2H3
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n/an/a 3.50E+3 410n/an/an/a7.423



Burnham Institute for Medical Research



Assay Description
FPAs were performed using various concentrations of GST-Bcl-2 family proteins, incubated with FITC-conjugated peptide substrates in the presence of i...


J Med Chem 52: 4511-23 (2009)

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


(Homo sapiens)
BDBM142756
PNG
(US8937193, 6i)
Show SMILES Cc1c(-c2c(C)c(=O)c3c(Cc4ccccc4)c(O)c(O)cc3c2=O)c(=O)c2cc(O)c(O)c(Cc3ccccc3)c2c1=O
Show InChI InChI=1S/C36H26O8/c1-17-27(35(43)23-15-25(37)33(41)21(29(23)31(17)39)13-19-9-5-3-6-10-19)28-18(2)32(40)30-22(14-20-11-7-4-8-12-20)34(42)26(38)16-24(30)36(28)44/h3-12,15-16,37-38,41-42H,13-14H2,1-2H3
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n/an/an/a 450n/an/an/an/an/a



Sanford-Burnham Medical Research Institute

US Patent


Assay Description
The synthesized compounds of Formula I may be screened by one-dimensional 1H nuclear magnetic resonance spectroscopy (1D-1H NMR) binding assays again...


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


(Homo sapiens)
BDBM50330250
PNG
(5,5'-Dibenzyl-6,6',7,7'-tetrahydroxy-3,3'-dimethyl...)
Show SMILES Oc1cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=Cc5ccccc5)c4c(O)c3=C)c(=C)c(O)c2c(=Cc2ccccc2)c1O
Show InChI InChI=1S/C36H26O8/c1-17-27(35(43)23-15-25(37)33(41)21(29(23)31(17)39)13-19-9-5-3-6-10-19)28-18(2)32(40)30-22(14-20-11-7-4-8-12-20)34(42)26(38)16-24(30)36(28)44/h3-16,37-44H,1-2H2
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n/an/an/a 450n/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity Bcl-xL by isothermal titration calorimetry assay


J Med Chem 53: 8000-11 (2010)

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


(Homo sapiens)
BDBM31804
PNG
(Apogossypol derivative, 8m)
Show SMILES Cc1cc2c(C(=O)NCC3CCCCC3)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)NCC3CCCCC3)c(O)c(O)cc2c1O
Show InChI InChI=1S/C38H44N2O8/c1-19-13-23-25(15-27(41)35(45)31(23)37(47)39-17-21-9-5-3-6-10-21)33(43)29(19)30-20(2)14-24-26(34(30)44)16-28(42)36(46)32(24)38(48)40-18-22-11-7-4-8-12-22/h13-16,21-22,41-46H,3-12,17-18H2,1-2H3,(H,39,47)(H,40,48)
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n/an/a 1.10E+3 850n/an/an/a7.423



Burnham Institute for Medical Research



Assay Description
FPAs were performed using various concentrations of GST-Bcl-2 family proteins, incubated with FITC-conjugated peptide substrates in the presence of i...


J Med Chem 52: 4511-23 (2009)

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


(Homo sapiens)
BDBM50181876
PNG
(CHEMBL371861 | N-(4'-fluoro-biphenyl-4-carbonyl)-3...)
Show SMILES [O-][N+](=O)c1cc(ccc1NCCSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H22FN3O5S2/c28-22-12-10-20(11-13-22)19-6-8-21(9-7-19)27(32)30-38(35,36)24-14-15-25(26(18-24)31(33)34)29-16-17-37-23-4-2-1-3-5-23/h1-15,18,29H,16-17H2,(H,30,32)
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n/an/an/a 900n/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 assessed as direct binding constant at steady state by surface plasmon resonance assay


J Med Chem 56: 5514-40 (2014)

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


(Homo sapiens)
BDBM50379281
PNG
(CHEMBL2011504)
Show SMILES COc1ccc2n(C(=O)c3ccc(Cl)cc3)c(C)c(CC(=O)NC(CC(O)=O)Cc3cccc4ccccc34)c2c1
Show InChI InChI=1S/C33H29ClN2O5/c1-20-28(29-18-26(41-2)14-15-30(29)36(20)33(40)22-10-12-24(34)13-11-22)19-31(37)35-25(17-32(38)39)16-23-8-5-7-21-6-3-4-9-27(21)23/h3-15,18,25H,16-17,19H2,1-2H3,(H,35,37)(H,38,39)
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n/an/an/a 930n/an/an/an/an/a



Broad Institute of Harvard and MIT

Curated by ChEMBL


Assay Description
Displacement of BakBH3 from Bcl-xL by DEL method


Bioorg Med Chem 20: 1979-89 (2012)

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


(Homo sapiens)
BDBM50330248
PNG
(6,6',7,7'-Tetrahydroxy-5,5'-diisobutyl-3,3'-dimeth...)
Show SMILES CC(C)C=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=CC(C)C)c4c(O)c3=C)c(=C)c(O)c12
Show InChI InChI=1S/C30H30O8/c1-11(2)7-15-23-17(9-19(31)27(15)35)29(37)21(13(5)25(23)33)22-14(6)26(34)24-16(8-12(3)4)28(36)20(32)10-18(24)30(22)38/h7-12,31-38H,5-6H2,1-4H3
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n/an/an/a 1.50E+3n/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity Bcl-xL by isothermal titration calorimetry assay


J Med Chem 53: 8000-11 (2010)

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


(Homo sapiens)
BDBM142750
PNG
(US8937193, 6b)
Show SMILES CC(C)Cc1c(O)c(O)cc2c1c(=O)c(C)c(-c1c(C)c(=O)c3c(CC(C)C)c(O)c(O)cc3c1=O)c2=O
Show InChI InChI=1S/C30H30O8/c1-11(2)7-15-23-17(9-19(31)27(15)35)29(37)21(13(5)25(23)33)22-14(6)26(34)24-16(8-12(3)4)28(36)20(32)10-18(24)30(22)38/h9-12,31-32,35-36H,7-8H2,1-6H3
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n/an/an/a 1.50E+3n/an/an/an/an/a



Sanford-Burnham Medical Research Institute

US Patent


Assay Description
The synthesized compounds of Formula I may be screened by one-dimensional 1H nuclear magnetic resonance spectroscopy (1D-1H NMR) binding assays again...


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


(Homo sapiens)
BDBM31802
PNG
(Apogossypol | US9115061, Apogossypol)
Show SMILES CC(C)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
Show InChI InChI=1S/C28H30O6/c1-11(2)21-15-7-13(5)23(25(31)17(15)9-19(29)27(21)33)24-14(6)8-16-18(26(24)32)10-20(30)28(34)22(16)12(3)4/h7-12,29-34H,1-6H3
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n/an/an/a 1.70E+3n/an/an/an/an/a



BURNHAM INSTITUTE FOR MEDICAL RESEARCH

US Patent


Assay Description
Titrations were performed using a VP-ITC or ITC200 calorimeter from Microcal (Northampton, Mass.). BCL-XL was used at concentrations between 25 and 1...


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


(Homo sapiens)
BDBM31802
PNG
(Apogossypol | US9115061, Apogossypol)
Show SMILES CC(C)c1c(O)c(O)cc2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)cc2c1O
Show InChI InChI=1S/C28H30O6/c1-11(2)21-15-7-13(5)23(25(31)17(15)9-19(29)27(21)33)24-14(6)8-16-18(26(24)32)10-20(30)28(34)22(16)12(3)4/h7-12,29-34H,1-6H3
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n/an/a 3.70E+3 1.70E+3n/an/an/a7.423



Burnham Institute for Medical Research



Assay Description
FPAs were performed using various concentrations of GST-Bcl-2 family proteins, incubated with FITC-conjugated peptide substrates in the presence of i...


J Med Chem 52: 4511-23 (2009)

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


(Homo sapiens)
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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n/an/an/a 1.71E+3n/an/an/an/an/a



MerLion Pharmaceuticals Pte Ltd

Curated by ChEMBL


Assay Description
Inhibition of interaction between GST-tagged Bcl-xl and Bak by surface plasmon resonance assay


Bioorg Med Chem Lett 18: 5771-3 (2009)

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


(Homo sapiens)
BDBM50181876
PNG
(CHEMBL371861 | N-(4'-fluoro-biphenyl-4-carbonyl)-3...)
Show SMILES [O-][N+](=O)c1cc(ccc1NCCSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C27H22FN3O5S2/c28-22-12-10-20(11-13-22)19-6-8-21(9-7-19)27(32)30-38(35,36)24-14-15-25(26(18-24)31(33)34)29-16-17-37-23-4-2-1-3-5-23/h1-15,18,29H,16-17H2,(H,30,32)
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n/an/an/a 1.90E+3n/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 assessed as dissociation rate by surface plasmon resonance assay


J Med Chem 56: 5514-40 (2014)

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


(Homo sapiens)
BDBM50330249
PNG
(6,6',7,7'-Tetrahydroxy-3,3'-dimethyl-5,5'-bis(4-me...)
Show SMILES Cc1ccc(CC=c2c(O)c(O)cc3c(O)c(-c4c(O)c5cc(O)c(O)c(=CCc6ccc(C)cc6)c5c(O)c4=C)c(=C)c(O)c23)cc1
Show InChI InChI=1S/C40H34O8/c1-19-5-9-23(10-6-19)13-15-25-33-27(17-29(41)37(25)45)39(47)31(21(3)35(33)43)32-22(4)36(44)34-26(16-14-24-11-7-20(2)8-12-24)38(46)30(42)18-28(34)40(32)48/h5-12,15-18,41-48H,3-4,13-14H2,1-2H3
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n/an/an/a 2.50E+3n/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity Bcl-xL by isothermal titration calorimetry assay


J Med Chem 53: 8000-11 (2010)

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


(Homo sapiens)
BDBM142754
PNG
(US8937193, 6f)
Show SMILES Cc1ccc(CCc2c(O)c(O)cc3c2c(=O)c(C)c(-c2c(C)c(=O)c4c(CCc5ccc(C)cc5)c(O)c(O)cc4c2=O)c3=O)cc1
Show InChI InChI=1S/C40H34O8/c1-19-5-9-23(10-6-19)13-15-25-33-27(17-29(41)37(25)45)39(47)31(21(3)35(33)43)32-22(4)36(44)34-26(16-14-24-11-7-20(2)8-12-24)38(46)30(42)18-28(34)40(32)48/h5-12,17-18,41-42,45-46H,13-16H2,1-4H3
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n/an/an/a 2.50E+3n/an/an/an/an/a



Sanford-Burnham Medical Research Institute

US Patent


Assay Description
The synthesized compounds of Formula I may be screened by one-dimensional 1H nuclear magnetic resonance spectroscopy (1D-1H NMR) binding assays again...


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


(Homo sapiens)
BDBM174843
PNG
(US9115061, VIII)
Show SMILES Cc1cc2c(C(=O)c3cccc4ccccc34)c(O)c(O)cc2c(O)c1-c1c(C)cc2c(C(=O)c3cccc4ccccc34)c(O)c(O)cc2c1O
Show InChI InChI=1S/C44H30O8/c1-21-17-29-31(19-33(45)43(51)37(29)39(47)27-15-7-11-23-9-3-5-13-25(23)27)41(49)35(21)36-22(2)18-30-32(42(36)50)20-34(46)44(52)38(30)40(48)28-16-8-12-24-10-4-6-14-26(24)28/h3-20,45-46,49-52H,1-2H3
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n/an/an/a 2.75E+3n/an/an/an/an/a



BURNHAM INSTITUTE FOR MEDICAL RESEARCH

US Patent


Assay Description
Titrations were performed using a VP-ITC or ITC200 calorimeter from Microcal (Northampton, Mass.). BCL-XL was used at concentrations between 25 and 1...


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


(Homo sapiens)
BDBM142745
PNG
(US8937193, 6a)
Show SMILES CC(C)c1c(O)c(O)cc2c1c(=O)c(C)c(-c1c(C)c(=O)c3c(C(C)C)c(O)c(O)cc3c1=O)c2=O
Show InChI InChI=1S/C28H26O8/c1-9(2)17-21-13(7-15(29)27(17)35)25(33)19(11(5)23(21)31)20-12(6)24(32)22-14(26(20)34)8-16(30)28(36)18(22)10(3)4/h7-10,29-30,35-36H,1-6H3
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n/an/an/a 2.80E+3n/an/an/an/an/a



Sanford-Burnham Medical Research Institute

US Patent


Assay Description
The synthesized compounds of Formula I may be screened by one-dimensional 1H nuclear magnetic resonance spectroscopy (1D-1H NMR) binding assays again...


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


(Homo sapiens)
BDBM50330247
PNG
(6,6',7,7'-Tetrahydroxy-5,5'-diisopropyl-3,3'-dimet...)
Show SMILES CC(C)=c1c(O)c(O)cc2c(O)c(-c3c(O)c4cc(O)c(O)c(=C(C)C)c4c(O)c3=C)c(=C)c(O)c12
Show InChI InChI=1S/C28H26O8/c1-9(2)17-21-13(7-15(29)27(17)35)25(33)19(11(5)23(21)31)20-12(6)24(32)22-14(26(20)34)8-16(30)28(36)18(22)10(3)4/h7-8,29-36H,5-6H2,1-4H3
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n/an/an/a 2.80E+3n/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity Bcl-xL by isothermal titration calorimetry assay


J Med Chem 53: 8000-11 (2010)

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


(Homo sapiens)
BDBM50436643
PNG
(3-(5-(1-(2-(Benzo[d]thiazol-2-yl)hydrazono)ethyl)f...)
Show SMILES CC(N=Nc1nc2ccccc2s1)c1ccc(o1)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C20H15N3O3S/c1-12(22-23-20-21-15-7-2-3-8-18(15)27-20)16-9-10-17(26-16)13-5-4-6-14(11-13)19(24)25/h2-12H,1H3,(H,24,25)
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n/an/an/a 9.00E+3n/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 assessed as direct binding constant at steady state by surface plasmon resonance assay


J Med Chem 56: 5514-40 (2014)

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


(Homo sapiens)
BDBM50318189
PNG
((Z)-2-(3-((7-(2-Methoxyphenyl)-9-oxo-5H-benzo[h]th...)
Show SMILES COc1ccccc1C1C2=C(N=c3s\c(=C/c4cccc(OCC(O)=O)c4)c(=O)n13)c1ccccc1CC2
Show InChI InChI=1S/C30H24N2O5S/c1-36-24-12-5-4-11-22(24)28-23-14-13-19-8-2-3-10-21(19)27(23)31-30-32(28)29(35)25(38-30)16-18-7-6-9-20(15-18)37-17-26(33)34/h2-12,15-16,28H,13-14,17H2,1H3,(H,33,34)/b25-16-
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n/an/an/a 9.50E+3n/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human Bcl-XL by surface plasma resonance based biosensor system


J Med Chem 53: 3465-79 (2010)

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


(Homo sapiens)
BDBM50436643
PNG
(3-(5-(1-(2-(Benzo[d]thiazol-2-yl)hydrazono)ethyl)f...)
Show SMILES CC(N=Nc1nc2ccccc2s1)c1ccc(o1)-c1cccc(c1)C(O)=O
Show InChI InChI=1S/C20H15N3O3S/c1-12(22-23-20-21-15-7-2-3-8-18(15)27-20)16-9-10-17(26-16)13-5-4-6-14(11-13)19(24)25/h2-12H,1H3,(H,24,25)
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n/an/an/a 1.20E+4n/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 assessed as dissociation rate by surface plasmon resonance assay


J Med Chem 56: 5514-40 (2014)

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


(Homo sapiens)
BDBM50318192
PNG
((Z)-3-(4-((7-(4-Methoxyphenyl)-9-oxo-5H-benzo[h]th...)
Show SMILES COc1ccc(cc1)C1C2=C(N=c3s\c(=C/c4ccc(o4)-c4cccc(c4)C(O)=O)c(=O)n13)c1ccccc1CC2
Show InChI InChI=1S/C33H24N2O5S/c1-39-23-12-9-20(10-13-23)30-26-15-11-19-5-2-3-8-25(19)29(26)34-33-35(30)31(36)28(41-33)18-24-14-16-27(40-24)21-6-4-7-22(17-21)32(37)38/h2-10,12-14,16-18,30H,11,15H2,1H3,(H,37,38)/b28-18-
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n/an/an/a 3.85E+4n/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human Bcl-XL by surface plasma resonance based biosensor system


J Med Chem 53: 3465-79 (2010)

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


(Homo sapiens)
BDBM50318190
PNG
((Z)-3-((2-Methoxy-4-((7-(4-methoxyphenyl)-9-oxo-5H...)
Show SMILES COc1ccc(cc1)C1C2=C(N=c3s\c(=C/c4ccc(OCc5cccc(c5)C(O)=O)c(OC)c4)c(=O)n13)c1ccccc1CC2
Show InChI InChI=1S/C37H30N2O6S/c1-43-27-14-11-25(12-15-27)34-29-16-13-24-7-3-4-9-28(24)33(29)38-37-39(34)35(40)32(46-37)20-22-10-17-30(31(19-22)44-2)45-21-23-6-5-8-26(18-23)36(41)42/h3-12,14-15,17-20,34H,13,16,21H2,1-2H3,(H,41,42)/b32-20-
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n/an/an/a 9.63E+4n/an/an/an/an/a



Chinese Academy of Sciences

Curated by ChEMBL


Assay Description
Binding affinity to human Bcl-XL by surface plasma resonance based biosensor system


J Med Chem 53: 3465-79 (2010)

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


(Homo sapiens)
BDBM50060993
PNG
(4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID | 4'-Flu...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
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n/an/an/a 3.00E+5n/an/an/an/an/a



Bioprojet-Biotech

Curated by ChEMBL


Assay Description
Inhibition of GST-tagged Bcl-xL (unknown origin) measured after 1 hr incubation by fluorescence polarization assay


Bioorg Med Chem 23: 1747-57 (2015)

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


(Homo sapiens)
BDBM50060993
PNG
(4'-FLUORO-1,1'-BIPHENYL-4-CARBOXYLIC ACID | 4'-Flu...)
Show SMILES OC(=O)c1ccc(cc1)-c1ccc(F)cc1
Show InChI InChI=1S/C13H9FO2/c14-12-7-5-10(6-8-12)9-1-3-11(4-2-9)13(15)16/h1-8H,(H,15,16)
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n/an/an/a 3.00E+5n/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xL by 2D- NOESY analysis


J Med Chem 54: 6000-13 (2011)

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


(Homo sapiens)
BDBM23223
PNG
(7-[8-formyl-1,6,7-trihydroxy-3-methyl-5-(propan-2-...)
Show SMILES CC(C)c1c(O)c(O)c(C=O)c2c(O)c(c(C)cc12)-c1c(C)cc2c(C(C)C)c(O)c(O)c(C=O)c2c1O
Show InChI InChI=1S/C30H30O8/c1-11(2)19-15-7-13(5)21(27(35)23(15)17(9-31)25(33)29(19)37)22-14(6)8-16-20(12(3)4)30(38)26(34)18(10-32)24(16)28(22)36/h7-12,33-38H,1-6H3
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n/an/an/a 3.38E+5n/an/an/an/an/a



MerLion Pharmaceuticals Pte Ltd

Curated by ChEMBL


Assay Description
Inhibition of interaction between Bcl-xl and Bak by surface plasmon resonance assay


Bioorg Med Chem Lett 18: 5771-3 (2009)

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


(Homo sapiens)
BDBM50293171
PNG
((1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydrox...)
Show SMILES C[C@H]1[C@H]2CC[C@H](C)\C=C(C)\C[C@@H](C)C[C@H](C)[C@]34OC5=C(C)C(=O)C(=O)C([C@H](O2)[C@H](C)[C@H]1O)=C5[C@H]3OC1(CCN(C)CC1)O4
Show InChI InChI=1S/C35H51NO7/c1-18-9-10-25-22(5)28(37)23(6)31(40-25)26-27-32(24(7)29(38)30(26)39)41-35(21(4)17-20(3)16-19(2)15-18)33(27)42-34(43-35)11-13-36(8)14-12-34/h15,18,20-23,25,28,31,33,37H,9-14,16-17H2,1-8H3/b19-15+/t18-,20+,21-,22-,23+,25+,28-,31+,33+,35-/m0/s1
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n/an/an/a 3.77E+5n/an/an/an/an/a



MerLion Pharmaceuticals Pte Ltd

Curated by ChEMBL


Assay Description
Inhibition of interaction between GST-tagged Bcl-xl and Bak by surface plasmon resonance assay


Bioorg Med Chem Lett 18: 5771-3 (2009)

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


(Homo sapiens)
BDBM50352199
PNG
(CHEMBL1824799)
Show SMILES OC(=O)c1ccccc1N1CCCCC1
Show InChI InChI=1S/C12H15NO2/c14-12(15)10-6-2-3-7-11(10)13-8-4-1-5-9-13/h2-3,6-7H,1,4-5,8-9H2,(H,14,15)
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n/an/an/a 3.78E+5n/an/an/an/an/a



Sanford-Burnham Medical Research Institute

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-xL by 2D- NOESY analysis


J Med Chem 54: 6000-13 (2011)

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


(Homo sapiens)
BDBM50293171
PNG
((1R,2S,4S,6E,8S,11R,12R,13S,14R,15R,22R)-13-hydrox...)
Show SMILES C[C@H]1[C@H]2CC[C@H](C)\C=C(C)\C[C@@H](C)C[C@H](C)[C@]34OC5=C(C)C(=O)C(=O)C([C@H](O2)[C@H](C)[C@H]1O)=C5[C@H]3OC1(CCN(C)CC1)O4
Show InChI InChI=1S/C35H51NO7/c1-18-9-10-25-22(5)28(37)23(6)31(40-25)26-27-32(24(7)29(38)30(26)39)41-35(21(4)17-20(3)16-19(2)15-18)33(27)42-34(43-35)11-13-36(8)14-12-34/h15,18,20-23,25,28,31,33,37H,9-14,16-17H2,1-8H3/b19-15+/t18-,20+,21-,22-,23+,25+,28-,31+,33+,35-/m0/s1
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n/an/an/a 3.99E+5n/an/an/an/an/a



MerLion Pharmaceuticals Pte Ltd

Curated by ChEMBL


Assay Description
Inhibition of interaction between Bcl-xl and Bak by surface plasmon resonance assay


Bioorg Med Chem Lett 18: 5771-3 (2009)

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


(Homo sapiens)
BDBM50329368
PNG
(1,1-bis(4-chlorophenyl)-4-(dimethylamino)butan-1-o...)
Show SMILES CN(C)CCCC(O)(c1ccc(Cl)cc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H21Cl2NO/c1-21(2)13-3-12-18(22,14-4-8-16(19)9-5-14)15-6-10-17(20)11-7-15/h4-11,22H,3,12-13H2,1-2H3
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n/an/an/a 4.50E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL by NMR titration assay


Bioorg Med Chem Lett 20: 6587-91 (2010)

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


(Homo sapiens)
BDBM50329369
PNG
((R)-1-(4-chlorophenyl)-4-(dimethylamino)-1-phenylb...)
Show SMILES CN(C)CCCC(O)(c1ccccc1)c1ccc(Cl)cc1
Show InChI InChI=1S/C18H22ClNO/c1-20(2)14-6-13-18(21,15-7-4-3-5-8-15)16-9-11-17(19)12-10-16/h3-5,7-12,21H,6,13-14H2,1-2H3
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n/an/an/a 5.00E+5n/an/an/an/an/a



Abbott Laboratories

Curated by ChEMBL


Assay Description
Binding affinity to Bcl-XL by NMR titration assay


Bioorg Med Chem Lett 20: 6587-91 (2010)

More data for this
Ligand-Target Pair
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