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Compile Data Set for Download or QSAR

Found 2241 hits Enz. Inhib. hit(s) with Target = 'Apoptosis Regulator Bcl-xL'   
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)
BDBM156403
PNG
(US9018381, 26 | US9248140, 26)
Show SMILES CCN(CC)CC1CN(CC[C@H](CSc2ccccc2)Nc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c2ccc(cc2)N2CCC(CC2)[C@@H](O)c2ccccc2-c2ccc(Cl)cc2)CCO1
Show InChI InChI=1/C51H59ClF3N5O7S3/c1-3-58(4-2)33-42-34-59(30-31-67-42)27-26-40(35-68-43-10-6-5-7-11-43)56-47-23-22-44(32-48(47)69(63,64)51(53,54)55)70(65,66)57-50(62)38-16-20-41(21-17-38)60-28-24-37(25-29-60)49(61)46-13-9-8-12-45(46)36-14-18-39(52)19-15-36/h5-23,32,37,40,42,49,56,61H,3-4,24-31,33-35H2,1-2H3,(H,57,62)/t40-,42?,49-/s2
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens (Human))
BDBM156403
PNG
(US9018381, 26 | US9248140, 26)
Show SMILES CCN(CC)CC1CN(CC[C@H](CSc2ccccc2)Nc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c2ccc(cc2)N2CCC(CC2)[C@@H](O)c2ccccc2-c2ccc(Cl)cc2)CCO1
Show InChI InChI=1/C51H59ClF3N5O7S3/c1-3-58(4-2)33-42-34-59(30-31-67-42)27-26-40(35-68-43-10-6-5-7-11-43)56-47-23-22-44(32-48(47)69(63,64)51(53,54)55)70(65,66)57-50(62)38-16-20-41(21-17-38)60-28-24-37(25-29-60)49(61)46-13-9-8-12-45(46)36-14-18-39(52)19-15-36/h5-23,32,37,40,42,49,56,61H,3-4,24-31,33-35H2,1-2H3,(H,57,62)/t40-,42?,49-/s2
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM204937
PNG
(US9248140, 21)
Show SMILES CCNC[C@@H]1COCCN1CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C49H55ClF3N5O7S3/c1-2-54-31-40-32-65-29-28-58(40)27-24-38(33-66-41-8-4-3-5-9-41)55-45-21-20-42(30-46(45)67(61,62)49(51,52)53)68(63,64)56-48(60)36-14-18-39(19-15-36)57-25-22-35(23-26-57)47(59)44-11-7-6-10-43(44)34-12-16-37(50)17-13-34/h3-21,30,35,38,40,47,54-55,59H,2,22-29,31-33H2,1H3,(H,56,60)/t38-,40-,47-/s2
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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/a 0.5n/an/an/an/an/an/a



The Walter and Eliza Hall Institute of Medical Research

Curated by ChEMBL


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


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


(Homo sapiens)
BDBM156398
PNG
(US9018381, 21)
Show SMILES CCN(CC)C[C@@H]1COCCN1CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C51H59ClF3N5O7S3/c1-3-58(4-2)33-42-34-67-31-30-60(42)29-26-40(35-68-43-10-6-5-7-11-43)56-47-23-22-44(32-48(47)69(63,64)51(53,54)55)70(65,66)57-50(62)38-16-20-41(21-17-38)59-27-24-37(25-28-59)49(61)46-13-9-8-12-45(46)36-14-18-39(52)19-15-36/h5-23,32,37,40,42,49,56,61H,3-4,24-31,33-35H2,1-2H3,(H,57,62)/t40-,42-,49-/s2
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n/an/a 0.5n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens (Human))
BDBM156380
PNG
(US9018381, 4 | US9248140, 4)
Show SMILES CCN(CCO)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C46H50ClF3N4O7S3/c1-2-53(28-29-55)25-24-36(31-62-38-8-4-3-5-9-38)51-42-21-20-39(30-43(42)63(58,59)46(48,49)50)64(60,61)52-45(57)34-14-18-37(19-15-34)54-26-22-33(23-27-54)44(56)41-11-7-6-10-40(41)32-12-16-35(47)17-13-32/h3-21,30,33,36,44,51,55-56H,2,22-29,31H2,1H3,(H,52,57)/t36-,44-/s2
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n/an/a 0.800n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens)
BDBM156380
PNG
(US9018381, 4 | US9248140, 4)
Show SMILES CCN(CCO)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C46H50ClF3N4O7S3/c1-2-53(28-29-55)25-24-36(31-62-38-8-4-3-5-9-38)51-42-21-20-39(30-43(42)63(58,59)46(48,49)50)64(60,61)52-45(57)34-14-18-37(19-15-34)54-26-22-33(23-27-54)44(56)41-11-7-6-10-40(41)32-12-16-35(47)17-13-32/h3-21,30,33,36,44,51,55-56H,2,22-29,31H2,1H3,(H,52,57)/t36-,44-/s2
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n/an/a 0.800n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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/a 1n/an/an/an/an/an/a



Genentech

Curated by ChEMBL


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


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


(Homo sapiens)
BDBM156392
PNG
(US9018381, 15 | US9248140, 15)
Show SMILES O[C@H](C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C46H48ClF3N4O7S3/c47-35-14-10-32(11-15-35)40-8-4-5-9-41(40)44(55)33-20-24-54(25-21-33)37-16-12-34(13-17-37)45(56)52-64(59,60)39-18-19-42(43(30-39)63(57,58)46(48,49)50)51-36(22-23-53-26-28-61-29-27-53)31-62-38-6-2-1-3-7-38/h1-19,30,33,36,44,51,55H,20-29,31H2,(H,52,56)/t36-,44-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156394
PNG
(US9018381, 17 | US9018381, 18 | US9248140, 18)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](C#N)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C47H47ClF3N5O6S3/c48-36-14-10-33(11-15-36)41-8-4-5-9-42(41)43(31-52)34-20-24-56(25-21-34)38-16-12-35(13-17-38)46(57)54-65(60,61)40-18-19-44(45(30-40)64(58,59)47(49,50)51)53-37(22-23-55-26-28-62-29-27-55)32-63-39-6-2-1-3-7-39/h1-19,30,34,37,43,53H,20-29,32H2,(H,54,57)/t37-,43-/s2
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AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156397
PNG
(US9018381, 20)
Show SMILES CCN(CC)C[C@H]1COCCN1CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C51H59ClF3N5O7S3/c1-3-58(4-2)33-42-34-67-31-30-60(42)29-26-40(35-68-43-10-6-5-7-11-43)56-47-23-22-44(32-48(47)69(63,64)51(53,54)55)70(65,66)57-50(62)38-16-20-41(21-17-38)59-27-24-37(25-28-59)49(61)46-13-9-8-12-45(46)36-14-18-39(52)19-15-36/h5-23,32,37,40,42,49,56,61H,3-4,24-31,33-35H2,1-2H3,(H,57,62)/t40-,42+,49-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156400
PNG
(US9018381, 23 | US9248140, 23)
Show SMILES OC[C@@H]1CN(CC[C@H](CSc2ccccc2)Nc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c2ccc(cc2)N2CCC(CC2)[C@@H](O)c2ccccc2-c2ccc(Cl)cc2)CCO1
Show InChI InChI=1/C47H50ClF3N4O8S3/c48-35-14-10-32(11-15-35)41-8-4-5-9-42(41)45(57)33-20-24-55(25-21-33)37-16-12-34(13-17-37)46(58)53-66(61,62)40-18-19-43(44(28-40)65(59,60)47(49,50)51)52-36(31-64-39-6-2-1-3-7-39)22-23-54-26-27-63-38(29-54)30-56/h1-19,28,33,36,38,45,52,56-57H,20-27,29-31H2,(H,53,58)/t36-,38+,45-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156407
PNG
(US9018381, 30 | US9248140, 30)
Show SMILES COP(O)(=O)O[C@H](C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C47H51ClF3N4O10PS3/c1-63-66(57,58)65-45(42-10-6-5-9-41(42)33-11-15-36(48)16-12-33)34-21-25-55(26-22-34)38-17-13-35(14-18-38)46(56)53-69(61,62)40-19-20-43(44(31-40)68(59,60)47(49,50)51)52-37(23-24-54-27-29-64-30-28-54)32-67-39-7-3-2-4-8-39/h2-20,31,34,37,45,52H,21-30,32H2,1H3,(H,53,56)(H,57,58)/t37-,45-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156393
PNG
(US9018381, 16 | US9248140, 16)
Show SMILES O[C@H](C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)[N+]([O-])=O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C45H48ClN5O7S2/c46-35-14-10-32(11-15-35)40-8-4-5-9-41(40)44(52)33-20-24-50(25-21-33)37-16-12-34(13-17-37)45(53)48-60(56,57)39-18-19-42(43(30-39)51(54)55)47-36(22-23-49-26-28-58-29-27-49)31-59-38-6-2-1-3-7-38/h1-19,30,33,36,44,47,52H,20-29,31H2,(H,48,53)/t36-,44-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156387
PNG
(US9018381, 10 | US9248140, 10)
Show SMILES O[C@H](C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCN(CCOP(O)(O)=O)CC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C48H54ClF3N5O10PS3/c49-37-14-10-34(11-15-37)42-8-4-5-9-43(42)46(58)35-20-24-57(25-21-35)39-16-12-36(13-17-39)47(59)54-71(65,66)41-18-19-44(45(32-41)70(63,64)48(50,51)52)53-38(33-69-40-6-2-1-3-7-40)22-23-55-26-28-56(29-27-55)30-31-67-68(60,61)62/h1-19,32,35,38,46,53,58H,20-31,33H2,(H,54,59)(H2,60,61,62)/t38-,46-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156386
PNG
(US9018381, 9 | US9248140, 9)
Show SMILES CN(CCOP(O)(O)=O)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C45H49ClF3N4O10PS3/c1-52(27-28-63-64(56,57)58)24-23-35(30-65-37-7-3-2-4-8-37)50-41-20-19-38(29-42(41)66(59,60)45(47,48)49)67(61,62)51-44(55)33-13-17-36(18-14-33)53-25-21-32(22-26-53)43(54)40-10-6-5-9-39(40)31-11-15-34(46)16-12-31/h2-20,29,32,35,43,50,54H,21-28,30H2,1H3,(H,51,55)(H2,56,57,58)/t35-,43-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens (Human))
BDBM156400
PNG
(US9018381, 23 | US9248140, 23)
Show SMILES OC[C@@H]1CN(CC[C@H](CSc2ccccc2)Nc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c2ccc(cc2)N2CCC(CC2)[C@@H](O)c2ccccc2-c2ccc(Cl)cc2)CCO1
Show InChI InChI=1/C47H50ClF3N4O8S3/c48-35-14-10-32(11-15-35)41-8-4-5-9-42(41)45(57)33-20-24-55(25-21-33)37-16-12-34(13-17-37)46(58)53-66(61,62)40-18-19-43(44(28-40)65(59,60)47(49,50)51)52-36(31-64-39-6-2-1-3-7-39)22-23-54-26-27-63-38(29-54)30-56/h1-19,28,33,36,38,45,52,56-57H,20-27,29-31H2,(H,53,58)/t36-,38+,45-/s2
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AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156407
PNG
(US9018381, 30 | US9248140, 30)
Show SMILES COP(O)(=O)O[C@H](C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C47H51ClF3N4O10PS3/c1-63-66(57,58)65-45(42-10-6-5-9-41(42)33-11-15-36(48)16-12-33)34-21-25-55(26-22-34)38-17-13-35(14-18-38)46(56)53-69(61,62)40-19-20-43(44(31-40)68(59,60)47(49,50)51)52-37(23-24-54-27-29-64-30-28-54)32-67-39-7-3-2-4-8-39/h2-20,31,34,37,45,52H,21-30,32H2,1H3,(H,53,56)(H,57,58)/t37-,45-/s2
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AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156376
PNG
(US9018381, 1 | US9248140, 1)
Show SMILES OCCN1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c2ccc(cc2)N2CCC(CC2)[C@@H](O)c2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1/C48H53ClF3N5O7S3/c49-37-14-10-34(11-15-37)42-8-4-5-9-43(42)46(59)35-20-24-57(25-21-35)39-16-12-36(13-17-39)47(60)54-67(63,64)41-18-19-44(45(32-41)66(61,62)48(50,51)52)53-38(33-65-40-6-2-1-3-7-40)22-23-55-26-28-56(29-27-55)30-31-58/h1-19,32,35,38,46,53,58-59H,20-31,33H2,(H,54,60)/t38-,46-/s2
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AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156377
PNG
(US9018381, 2 | US9248140, 2)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C43H46ClN5O6S2/c1-47(2)25-24-34(29-56-36-8-4-3-5-9-36)45-40-21-20-37(28-41(40)49(52)53)57(54,55)46-43(51)32-14-18-35(19-15-32)48-26-22-31(23-27-48)42(50)39-11-7-6-10-38(39)30-12-16-33(44)17-13-30/h3-21,28,31,34,42,45,50H,22-27,29H2,1-2H3,(H,46,51)/t34-,42-/s2
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AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156378
PNG
(US9018381, 3 | US9248140, 3)
Show SMILES CN(CCO)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C45H48ClF3N4O7S3/c1-52(27-28-54)24-23-35(30-61-37-7-3-2-4-8-37)50-41-20-19-38(29-42(41)62(57,58)45(47,48)49)63(59,60)51-44(56)33-13-17-36(18-14-33)53-25-21-32(22-26-53)43(55)40-10-6-5-9-39(40)31-11-15-34(46)16-12-31/h2-20,29,32,35,43,50,54-55H,21-28,30H2,1H3,(H,51,56)/t35-,43-/s2
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AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156382
PNG
(US9018381, 5 | US9248140, 5)
Show SMILES OCCN(CCO)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C46H50ClF3N4O8S3/c47-35-14-10-32(11-15-35)40-8-4-5-9-41(40)44(57)33-20-24-54(25-21-33)37-16-12-34(13-17-37)45(58)52-65(61,62)39-18-19-42(43(30-39)64(59,60)46(48,49)50)51-36(22-23-53(26-28-55)27-29-56)31-63-38-6-2-1-3-7-38/h1-19,30,33,36,44,51,55-57H,20-29,31H2,(H,52,58)/t36-,44-/s2
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AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156384
PNG
(US9018381, 7 | US9248140, 7)
Show SMILES O[C@H](C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(CCOP(O)(O)=O)CCOP(O)(O)=O)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C46H52ClF3N4O14P2S3/c47-35-14-10-32(11-15-35)40-8-4-5-9-41(40)44(55)33-20-24-54(25-21-33)37-16-12-34(13-17-37)45(56)52-73(65,66)39-18-19-42(43(30-39)72(63,64)46(48,49)50)51-36(31-71-38-6-2-1-3-7-38)22-23-53(26-28-67-69(57,58)59)27-29-68-70(60,61)62/h1-19,30,33,36,44,51,55H,20-29,31H2,(H,52,56)(H2,57,58,59)(H2,60,61,62)/t36-,44-/s2
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AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156385
PNG
(US9018381, 8 | US9248140, 8)
Show SMILES CCN(CCOP(O)(O)=O)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C46H51ClF3N4O10PS3/c1-2-53(28-29-64-65(57,58)59)25-24-36(31-66-38-8-4-3-5-9-38)51-42-21-20-39(30-43(42)67(60,61)46(48,49)50)68(62,63)52-45(56)34-14-18-37(19-15-34)54-26-22-33(23-27-54)44(55)41-11-7-6-10-40(41)32-12-16-35(47)17-13-32/h3-21,30,33,36,44,51,55H,2,22-29,31H2,1H3,(H,52,56)(H2,57,58,59)/t36-,44-/s2
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AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156386
PNG
(US9018381, 9 | US9248140, 9)
Show SMILES CN(CCOP(O)(O)=O)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C45H49ClF3N4O10PS3/c1-52(27-28-63-64(56,57)58)24-23-35(30-65-37-7-3-2-4-8-37)50-41-20-19-38(29-42(41)66(59,60)45(47,48)49)67(61,62)51-44(55)33-13-17-36(18-14-33)53-25-21-32(22-26-53)43(54)40-10-6-5-9-39(40)31-11-15-34(46)16-12-31/h2-20,29,32,35,43,50,54H,21-28,30H2,1H3,(H,51,55)(H2,56,57,58)/t35-,43-/s2
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AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156387
PNG
(US9018381, 10 | US9248140, 10)
Show SMILES O[C@H](C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCN(CCOP(O)(O)=O)CC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C48H54ClF3N5O10PS3/c49-37-14-10-34(11-15-37)42-8-4-5-9-43(42)46(58)35-20-24-57(25-21-35)39-16-12-36(13-17-39)47(59)54-71(65,66)41-18-19-44(45(32-41)70(63,64)48(50,51)52)53-38(33-69-40-6-2-1-3-7-40)22-23-55-26-28-56(29-27-55)30-31-67-68(60,61)62/h1-19,32,35,38,46,53,58H,20-31,33H2,(H,54,59)(H2,60,61,62)/t38-,46-/s2
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AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156392
PNG
(US9018381, 15 | US9248140, 15)
Show SMILES O[C@H](C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C46H48ClF3N4O7S3/c47-35-14-10-32(11-15-35)40-8-4-5-9-41(40)44(55)33-20-24-54(25-21-33)37-16-12-34(13-17-37)45(56)52-64(59,60)39-18-19-42(43(30-39)63(57,58)46(48,49)50)51-36(22-23-53-26-28-61-29-27-53)31-62-38-6-2-1-3-7-38/h1-19,30,33,36,44,51,55H,20-29,31H2,(H,52,56)/t36-,44-/s2
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AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156393
PNG
(US9018381, 16 | US9248140, 16)
Show SMILES O[C@H](C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)[N+]([O-])=O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C45H48ClN5O7S2/c46-35-14-10-32(11-15-35)40-8-4-5-9-41(40)44(52)33-20-24-50(25-21-33)37-16-12-34(13-17-37)45(53)48-60(56,57)39-18-19-42(43(30-39)51(54)55)47-36(22-23-49-26-28-58-29-27-49)31-59-38-6-2-1-3-7-38/h1-19,30,33,36,44,47,52H,20-29,31H2,(H,48,53)/t36-,44-/s2
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AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156394
PNG
(US9018381, 17 | US9018381, 18 | US9248140, 18)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](C#N)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C47H47ClF3N5O6S3/c48-36-14-10-33(11-15-36)41-8-4-5-9-42(41)43(31-52)34-20-24-56(25-21-34)38-16-12-35(13-17-38)46(57)54-65(60,61)40-18-19-44(45(30-40)64(58,59)47(49,50)51)53-37(22-23-55-26-28-62-29-27-55)32-63-39-6-2-1-3-7-39/h1-19,30,34,37,43,53H,20-29,32H2,(H,54,57)/t37-,43-/s2
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US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM204936
PNG
(US9248140, 20)
Show SMILES CN(C)C[C@H]1COCCN1CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C49H55ClF3N5O7S3/c1-56(2)31-40-32-65-29-28-58(40)27-24-38(33-66-41-8-4-3-5-9-41)54-45-21-20-42(30-46(45)67(61,62)49(51,52)53)68(63,64)55-48(60)36-14-18-39(19-15-36)57-25-22-35(23-26-57)47(59)44-11-7-6-10-43(44)34-12-16-37(50)17-13-34/h3-21,30,35,38,40,47,54,59H,22-29,31-33H2,1-2H3,(H,55,60)/t38-,40+,47-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens)
BDBM156376
PNG
(US9018381, 1 | US9248140, 1)
Show SMILES OCCN1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c2ccc(cc2)N2CCC(CC2)[C@@H](O)c2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1/C48H53ClF3N5O7S3/c49-37-14-10-34(11-15-37)42-8-4-5-9-43(42)46(59)35-20-24-57(25-21-35)39-16-12-36(13-17-39)47(60)54-67(63,64)41-18-19-44(45(32-41)66(61,62)48(50,51)52)53-38(33-65-40-6-2-1-3-7-40)22-23-55-26-28-56(29-27-55)30-31-58/h1-19,32,35,38,46,53,58-59H,20-31,33H2,(H,54,60)/t38-,46-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156377
PNG
(US9018381, 2 | US9248140, 2)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C43H46ClN5O6S2/c1-47(2)25-24-34(29-56-36-8-4-3-5-9-36)45-40-21-20-37(28-41(40)49(52)53)57(54,55)46-43(51)32-14-18-35(19-15-32)48-26-22-31(23-27-48)42(50)39-11-7-6-10-38(39)30-12-16-33(44)17-13-30/h3-21,28,31,34,42,45,50H,22-27,29H2,1-2H3,(H,46,51)/t34-,42-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156378
PNG
(US9018381, 3 | US9248140, 3)
Show SMILES CN(CCO)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C45H48ClF3N4O7S3/c1-52(27-28-54)24-23-35(30-61-37-7-3-2-4-8-37)50-41-20-19-38(29-42(41)62(57,58)45(47,48)49)63(59,60)51-44(56)33-13-17-36(18-14-33)53-25-21-32(22-26-53)43(55)40-10-6-5-9-39(40)31-11-15-34(46)16-12-31/h2-20,29,32,35,43,50,54-55H,21-28,30H2,1H3,(H,51,56)/t35-,43-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156382
PNG
(US9018381, 5 | US9248140, 5)
Show SMILES OCCN(CCO)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C46H50ClF3N4O8S3/c47-35-14-10-32(11-15-35)40-8-4-5-9-41(40)44(57)33-20-24-54(25-21-33)37-16-12-34(13-17-37)45(58)52-65(61,62)39-18-19-42(43(30-39)64(59,60)46(48,49)50)51-36(22-23-53(26-28-55)27-29-56)31-63-38-6-2-1-3-7-38/h1-19,30,33,36,44,51,55-57H,20-29,31H2,(H,52,58)/t36-,44-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156384
PNG
(US9018381, 7 | US9248140, 7)
Show SMILES O[C@H](C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN(CCOP(O)(O)=O)CCOP(O)(O)=O)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C46H52ClF3N4O14P2S3/c47-35-14-10-32(11-15-35)40-8-4-5-9-41(40)44(55)33-20-24-54(25-21-33)37-16-12-34(13-17-37)45(56)52-73(65,66)39-18-19-42(43(30-39)72(63,64)46(48,49)50)51-36(31-71-38-6-2-1-3-7-38)22-23-53(26-28-67-69(57,58)59)27-29-68-70(60,61)62/h1-19,30,33,36,44,51,55H,20-29,31H2,(H,52,56)(H2,57,58,59)(H2,60,61,62)/t36-,44-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156385
PNG
(US9018381, 8 | US9248140, 8)
Show SMILES CCN(CCOP(O)(O)=O)CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C46H51ClF3N4O10PS3/c1-2-53(28-29-64-65(57,58)59)25-24-36(31-66-38-8-4-3-5-9-38)51-42-21-20-39(30-43(42)67(60,61)46(48,49)50)68(62,63)52-45(56)34-14-18-37(19-15-34)54-26-22-33(23-27-54)44(55)41-11-7-6-10-40(41)32-12-16-35(47)17-13-32/h3-21,30,33,36,44,51,55H,2,22-29,31H2,1H3,(H,52,56)(H2,57,58,59)/t36-,44-/s2
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n/an/a 1n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


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



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



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


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


(Homo sapiens)
BDBM50066761
PNG
(CHEMBL3400497)
Show SMILES OC(=O)c1nc(sc1CCCCc1ccccc1)-c1ccc2CCC\C(=N/Nc3nc4ccccc4s3)c2c1
Show InChI InChI=1S/C31H28N4O2S2/c36-30(37)28-27(16-6-4-11-20-9-2-1-3-10-20)38-29(33-28)22-18-17-21-12-8-14-24(23(21)19-22)34-35-31-32-25-13-5-7-15-26(25)39-31/h1-3,5,7,9-10,13,15,17-19H,4,6,8,11-12,14,16H2,(H,32,35)(H,36,37)/b34-24+
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n/an/a 1.5n/an/an/an/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


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


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



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



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


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


(Homo sapiens)
BDBM156394
PNG
(US9018381, 17 | US9018381, 18 | US9248140, 18)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](C#N)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C47H47ClF3N5O6S3/c48-36-14-10-33(11-15-36)41-8-4-5-9-42(41)43(31-52)34-20-24-56(25-21-34)38-16-12-35(13-17-38)46(57)54-65(60,61)40-18-19-44(45(30-40)64(58,59)47(49,50)51)53-37(22-23-55-26-28-62-29-27-55)32-63-39-6-2-1-3-7-39/h1-19,30,34,37,43,53H,20-29,32H2,(H,54,57)/t37-,43-/s2
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156401
PNG
(US9018381, 24 | US9248140, 24)
Show SMILES OC[C@@H]1COCCN1CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C47H50ClF3N4O8S3/c48-35-14-10-32(11-15-35)41-8-4-5-9-42(41)45(57)33-20-23-54(24-21-33)37-16-12-34(13-17-37)46(58)53-66(61,62)40-18-19-43(44(28-40)65(59,60)47(49,50)51)52-36(31-64-39-6-2-1-3-7-39)22-25-55-26-27-63-30-38(55)29-56/h1-19,28,33,36,38,45,52,56-57H,20-27,29-31H2,(H,53,58)/t36-,38-,45-/s2
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156402
PNG
(US9018381, 25 | US9248140, 25)
Show SMILES OC[C@H]1COCCN1CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C47H50ClF3N4O8S3/c48-35-14-10-32(11-15-35)41-8-4-5-9-42(41)45(57)33-20-23-54(24-21-33)37-16-12-34(13-17-37)46(58)53-66(61,62)40-18-19-43(44(28-40)65(59,60)47(49,50)51)52-36(31-64-39-6-2-1-3-7-39)22-25-55-26-27-63-30-38(55)29-56/h1-19,28,33,36,38,45,52,56-57H,20-27,29-31H2,(H,53,58)/t36-,38+,45-/s2
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156405
PNG
(US9018381, 28 | US9248140, 28)
Show SMILES CC(C)(C)OP(O)(=O)OCO[C@H](C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C51H59ClF3N4O11PS3/c1-50(2,3)70-71(61,62)69-35-68-48(45-12-8-7-11-44(45)36-13-17-39(52)18-14-36)37-23-27-59(28-24-37)41-19-15-38(16-20-41)49(60)57-74(65,66)43-21-22-46(47(33-43)73(63,64)51(53,54)55)56-40(25-26-58-29-31-67-32-30-58)34-72-42-9-5-4-6-10-42/h4-22,33,37,40,48,56H,23-32,34-35H2,1-3H3,(H,57,60)(H,61,62)/t40-,48-/s2
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens)
BDBM156383
PNG
(US9018381, 6 | US9248140, 6)
Show SMILES O[C@H](CF)CN1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c2ccc(cc2)N2CCC(CC2)[C@@H](O)c2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1/C49H54ClF4N5O7S3/c50-37-14-10-34(11-15-37)43-8-4-5-9-44(43)47(61)35-20-24-59(25-21-35)39-16-12-36(13-17-39)48(62)56-69(65,66)42-18-19-45(46(30-42)68(63,64)49(52,53)54)55-38(33-67-41-6-2-1-3-7-41)22-23-57-26-28-58(29-27-57)32-40(60)31-51/h1-19,30,35,38,40,47,55,60-61H,20-29,31-33H2,(H,56,62)/t38-,40-,47-/s2
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-e) may be determined using a variety of kno...


US Patent US9018381 (2015)

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


(Homo sapiens (Human))
BDBM156402
PNG
(US9018381, 25 | US9248140, 25)
Show SMILES OC[C@H]1COCCN1CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C47H50ClF3N4O8S3/c48-35-14-10-32(11-15-35)41-8-4-5-9-42(41)45(57)33-20-23-54(24-21-33)37-16-12-34(13-17-37)46(58)53-66(61,62)40-18-19-43(44(28-40)65(59,60)47(49,50)51)52-36(31-64-39-6-2-1-3-7-39)22-25-55-26-27-63-30-38(55)29-56/h1-19,28,33,36,38,45,52,56-57H,20-27,29-31H2,(H,53,58)/t36-,38+,45-/s2
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156405
PNG
(US9018381, 28 | US9248140, 28)
Show SMILES CC(C)(C)OP(O)(=O)OCO[C@H](C1CCN(CC1)c1ccc(cc1)C(=O)NS(=O)(=O)c1ccc(N[C@H](CCN2CCOCC2)CSc2ccccc2)c(c1)S(=O)(=O)C(F)(F)F)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C51H59ClF3N4O11PS3/c1-50(2,3)70-71(61,62)69-35-68-48(45-12-8-7-11-44(45)36-13-17-39(52)18-14-36)37-23-27-59(28-24-37)41-19-15-38(16-20-41)49(60)57-74(65,66)43-21-22-46(47(33-43)73(63,64)51(53,54)55)56-40(25-26-58-29-31-67-32-30-58)34-72-42-9-5-4-6-10-42/h4-22,33,37,40,48,56H,23-32,34-35H2,1-3H3,(H,57,60)(H,61,62)/t40-,48-/s2
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156383
PNG
(US9018381, 6 | US9248140, 6)
Show SMILES O[C@H](CF)CN1CCN(CC[C@H](CSc2ccccc2)Nc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c2ccc(cc2)N2CCC(CC2)[C@@H](O)c2ccccc2-c2ccc(Cl)cc2)CC1
Show InChI InChI=1/C49H54ClF4N5O7S3/c50-37-14-10-34(11-15-37)43-8-4-5-9-44(43)47(61)35-20-24-59(25-21-35)39-16-12-36(13-17-39)48(62)56-69(65,66)42-18-19-45(46(30-42)68(63,64)49(52,53)54)55-38(33-67-41-6-2-1-3-7-41)22-23-57-26-28-58(29-27-57)32-40(60)31-51/h1-19,30,35,38,40,47,55,60-61H,20-29,31-33H2,(H,56,62)/t38-,40-,47-/s2
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AstraZeneca AB

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Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156394
PNG
(US9018381, 17 | US9018381, 18 | US9248140, 18)
Show SMILES FC(F)(F)S(=O)(=O)c1cc(ccc1N[C@H](CCN1CCOCC1)CSc1ccccc1)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](C#N)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C47H47ClF3N5O6S3/c48-36-14-10-33(11-15-36)41-8-4-5-9-42(41)43(31-52)34-20-24-56(25-21-34)38-16-12-35(13-17-38)46(57)54-65(60,61)40-18-19-44(45(30-40)64(58,59)47(49,50)51)53-37(22-23-55-26-28-62-29-27-55)32-63-39-6-2-1-3-7-39/h1-19,30,34,37,43,53H,20-29,32H2,(H,54,57)/t37-,43-/s2
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156401
PNG
(US9018381, 24 | US9248140, 24)
Show SMILES OC[C@@H]1COCCN1CC[C@H](CSc1ccccc1)Nc1ccc(cc1S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCC(CC1)[C@@H](O)c1ccccc1-c1ccc(Cl)cc1
Show InChI InChI=1/C47H50ClF3N4O8S3/c48-35-14-10-32(11-15-35)41-8-4-5-9-42(41)45(57)33-20-23-54(24-21-33)37-16-12-34(13-17-37)46(58)53-66(61,62)40-18-19-43(44(28-40)65(59,60)47(49,50)51)52-36(31-64-39-6-2-1-3-7-39)22-25-55-26-27-63-30-38(55)29-56/h1-19,28,33,36,38,45,52,56-57H,20-27,29-31H2,(H,53,58)/t36-,38-,45-/s2
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n/an/a 2n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

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


(Homo sapiens (Human))
BDBM156399
PNG
(US9018381, 22 | US9248140, 22)
Show SMILES OC[C@H]1CN(CC[C@H](CSc2ccccc2)Nc2ccc(cc2S(=O)(=O)C(F)(F)F)S(=O)(=O)NC(=O)c2ccc(cc2)N2CCC(CC2)[C@@H](O)c2ccccc2-c2ccc(Cl)cc2)CCO1
Show InChI InChI=1/C47H50ClF3N4O8S3/c48-35-14-10-32(11-15-35)41-8-4-5-9-42(41)45(57)33-20-24-55(25-21-33)37-16-12-34(13-17-37)46(58)53-66(61,62)40-18-19-43(44(28-40)65(59,60)47(49,50)51)52-36(31-64-39-6-2-1-3-7-39)22-23-54-26-27-63-38(29-54)30-56/h1-19,28,33,36,38,45,52,56-57H,20-27,29-31H2,(H,53,58)/t36-,38-,45-/s2
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n/an/a 3n/an/an/an/an/an/a



AstraZeneca AB

US Patent


Assay Description
Bcl-xL and Bcl-2 FP binding affinity of compound(s) of Formulae (I), (I-a), (I-b), (I-c), (I-d) and/or (I-c) may be determined using a variety of kno...


US Patent US9248140 (2016)

More data for this
Ligand-Target Pair
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