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Patent code US9603889

Compile Data Set for Download or QSAR
Found 86 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
XIAP-BIR3


(Homo sapiens (Human))
BDBM312090
PNG
(US9603889, Example 2)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN(CCc2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H81N9O7/c1-38(62-9)53(71)66-51(60(3,4)5)58(76)69-36-45-23-15-14-22-44(45)33-50(69)57(75)68(32-31-40-19-12-11-13-20-40)35-41-27-29-43(30-28-41)55(73)64-46-34-49(56(74)65-48-26-18-24-42-21-16-17-25-47(42)48)70(37-46)59(77)52(61(6,7)8)67-54(72)39(2)63-10/h11-17,19-23,25,27-30,38-39,46,48-52,62-63H,18,24,26,31-37H2,1-10H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t38-,39-,46?,48+,49-,50-,51+,52+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM50030266
PNG
(CHEMBL3339223 | US9603889, Example 8)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN([C@@H](COC)c2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C62H83N9O8/c1-38(63-9)54(72)67-52(61(3,4)5)59(77)70-35-45-24-16-15-23-44(45)32-50(70)58(76)69(51(37-79-11)42-21-13-12-14-22-42)34-40-28-30-43(31-29-40)56(74)65-46-33-49(57(75)66-48-27-19-25-41-20-17-18-26-47(41)48)71(36-46)60(78)53(62(6,7)8)68-55(73)39(2)64-10/h12-18,20-24,26,28-31,38-39,46,48-53,63-64H,19,25,27,32-37H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t38-,39-,46-,48+,49-,50-,51-,52+,53+/m0/s1
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n/an/a 30n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312103
PNG
((S)-2-((S)- 3,3-Dimethyl- 2-((S)-2-(methyl- amino)...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(Cc2ccc3ccccc3c2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C64H81N9O7/c1-39(65-9)56(74)69-54(63(3,4)5)61(79)72-37-48-22-14-13-21-47(48)33-53(72)60(78)71(36-42-28-29-43-18-11-12-20-46(43)32-42)35-41-26-30-45(31-27-41)58(76)67-49-34-52(59(77)68-51-25-17-23-44-19-15-16-24-50(44)51)73(38-49)62(80)55(64(6,7)8)70-57(75)40(2)66-10/h11-16,18-22,24,26-32,39-40,49,51-55,65-66H,17,23,25,33-38H2,1-10H3,(H,67,76)(H,68,77)(H,69,74)(H,70,75)/t39-,40-,49?,51?,52-,53-,54+,55+/m0/s1
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n/an/a 40n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312102
PNG
((S)-N-Benzyl-2- ((S)-3,3- dimethyl-2-((S)- 2-(meth...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(Cc2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C60H79N9O7/c1-37(61-9)52(70)65-50(59(3,4)5)57(75)68-35-44-23-15-14-22-43(44)31-49(68)56(74)67(33-39-19-12-11-13-20-39)34-40-27-29-42(30-28-40)54(72)63-45-32-48(55(73)64-47-26-18-24-41-21-16-17-25-46(41)47)69(36-45)58(76)51(60(6,7)8)66-53(71)38(2)62-10/h11-17,19-23,25,27-30,37-38,45,47-51,61-62H,18,24,26,31-36H2,1-10H3,(H,63,72)(H,64,73)(H,65,70)(H,66,71)/t37-,38-,45?,47?,48-,49-,50?,51+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312121
PNG
(N1-(((S)-2-((S)- 3,3-Dimethyl-2- ((S)-2-(methyl- a...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(CCc1ccc2ccccc2c1)C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C65H83N9O7/c1-40(66-9)57(75)70-55(64(3,4)5)62(80)73-37-49-22-14-13-21-48(49)35-51(73)39-72(33-32-42-26-27-43-18-11-12-20-47(43)34-42)61(79)46-30-28-45(29-31-46)59(77)68-50-36-54(60(78)69-53-25-17-23-44-19-15-16-24-52(44)53)74(38-50)63(81)56(65(6,7)8)71-58(76)41(2)67-10/h11-16,18-22,24,26-31,34,40-41,50-51,53-56,66-67H,17,23,25,32-33,35-39H2,1-10H3,(H,68,77)(H,69,78)(H,70,75)(H,71,76)/t40-,41-,50-,51-,53+,54-,55+,56+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312091
PNG
(US9603889, Example 3)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)c2cccc(OC)c2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C62H83N9O8/c1-37(63-10)54(72)67-52(61(4,5)6)59(77)70-35-45-21-14-13-20-44(45)32-51(70)58(76)69(39(3)43-23-17-24-47(31-43)79-12)34-40-27-29-42(30-28-40)56(74)65-46-33-50(57(75)66-49-26-18-22-41-19-15-16-25-48(41)49)71(36-46)60(78)53(62(7,8)9)68-55(73)38(2)64-11/h13-17,19-21,23-25,27-31,37-39,46,49-53,63-64H,18,22,26,32-36H2,1-12H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t37-,38-,39+,46?,49+,50-,51-,52+,53+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312113
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylamino) p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C(C)c2ccccc2OC)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C62H83N9O8/c1-37(63-10)54(72)67-52(61(4,5)6)59(77)70-35-44-22-14-13-21-43(44)32-50(70)58(76)69(39(3)46-24-17-18-27-51(46)79-12)34-40-28-30-42(31-29-40)56(74)65-45-33-49(57(75)66-48-26-19-23-41-20-15-16-25-47(41)48)71(36-45)60(78)53(62(7,8)9)68-55(73)38(2)64-11/h13-18,20-22,24-25,27-31,37-39,45,48-50,52-53,63-64H,19,23,26,32-36H2,1-12H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t37-,38-,39?,45?,48?,49-,50-,52+,53+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312114
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)- 2-(methylamino) p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C(C)Cc2ccccc2F)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C62H82FN9O7/c1-37(31-44-21-15-17-25-48(44)63)70(58(77)51-32-43-20-12-13-22-45(43)35-71(51)59(78)52(61(4,5)6)68-54(73)38(2)64-10)34-40-27-29-42(30-28-40)56(75)66-46-33-50(57(76)67-49-26-18-23-41-19-14-16-24-47(41)49)72(36-46)60(79)53(62(7,8)9)69-55(74)39(3)65-11/h12-17,19-22,24-25,27-30,37-39,46,49-53,64-65H,18,23,26,31-36H2,1-11H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t37?,38-,39-,46?,49?,50-,51-,52+,53+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312129
PNG
(US9603889, Example 40)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)CN([C@@H](COC)c1ccccc1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C56H79N9O8/c1-34(57-9)49(67)61-47(55(3,4)5)53(71)63-30-39-24-16-15-23-38(39)28-44(63)52(70)65(45(33-73-11)37-21-13-12-14-22-37)32-46(66)59-40-29-43(51(69)60-42-27-19-25-36-20-17-18-26-41(36)42)64(31-40)54(72)48(56(6,7)8)62-50(68)35(2)58-10/h12-18,20-24,26,34-35,40,42-45,47-48,57-58H,19,25,27-33H2,1-11H3,(H,59,66)(H,60,69)(H,61,67)(H,62,68)/t34-,35-,40?,42?,43-,44-,45-,47+,48+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312127
PNG
(US9603889, Example 38)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)C1(CN([C@@H](COC)c2ccccc2)C(=O)C2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)CC1)C(C)(C)C
Show InChI InChI=1S/C59H83N9O8/c1-36(60-9)50(69)64-48(57(3,4)5)54(73)66-32-41-24-16-15-23-40(41)30-46(66)53(72)68(47(34-76-11)39-21-13-12-14-22-39)35-59(28-29-59)56(75)62-42-31-45(52(71)63-44-27-19-25-38-20-17-18-26-43(38)44)67(33-42)55(74)49(58(6,7)8)65-51(70)37(2)61-10/h12-18,20-24,26,36-37,42,44-49,60-61H,19,25,27-35H2,1-11H3,(H,62,75)(H,63,71)(H,64,69)(H,65,70)/t36-,37-,42?,44?,45-,46?,47-,48+,49+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312130
PNG
(US9603889, Example 41)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)CCCN([C@H](C)c1ccccc1F)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C57H80FN9O7/c1-34(59-10)50(69)63-48(56(4,5)6)54(73)66-32-39-22-13-12-21-38(39)30-46(66)53(72)65(36(3)41-24-16-17-26-43(41)58)29-19-28-47(68)61-40-31-45(52(71)62-44-27-18-23-37-20-14-15-25-42(37)44)67(33-40)55(74)49(57(7,8)9)64-51(70)35(2)60-11/h12-17,20-22,24-26,34-36,40,44-46,48-49,59-60H,18-19,23,27-33H2,1-11H3,(H,61,68)(H,62,71)(H,63,69)(H,64,70)/t34-,35-,36+,40?,44?,45-,46-,48+,49+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM50030268
PNG
(CHEMBL3339221 | US9603889, Example 1)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)c2ccccc2F)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H80FN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-34-43-21-13-12-20-42(43)31-50(70)57(76)69(38(3)45-23-16-17-25-47(45)62)33-39-27-29-41(30-28-39)55(74)65-44-32-49(56(75)66-48-26-18-22-40-19-14-15-24-46(40)48)71(35-44)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-17,19-21,23-25,27-30,36-38,44,48-52,63-64H,18,22,26,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38+,44-,48+,49-,50-,51+,52+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM50030266
PNG
(CHEMBL3339223 | US9603889, Example 8)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN([C@@H](COC)c2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C62H83N9O8/c1-38(63-9)54(72)67-52(61(3,4)5)59(77)70-35-45-24-16-15-23-44(45)32-50(70)58(76)69(51(37-79-11)42-21-13-12-14-22-42)34-40-28-30-43(31-29-40)56(74)65-46-33-49(57(75)66-48-27-19-25-41-20-17-18-26-47(41)48)71(36-46)60(78)53(62(6,7)8)68-55(73)39(2)64-10/h12-18,20-24,26,28-31,38-39,46,48-53,63-64H,19,25,27,32-37H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t38-,39-,46-,48+,49-,50-,51-,52+,53+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312099
PNG
(US9603889, Example 10)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(CCc1ccccc1)C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C61H81N9O7/c1-38(62-9)53(71)66-51(60(3,4)5)58(76)69-35-45-23-15-14-22-44(45)33-47(69)37-68(32-31-40-19-12-11-13-20-40)57(75)43-29-27-42(28-30-43)55(73)64-46-34-50(56(74)65-49-26-18-24-41-21-16-17-25-48(41)49)70(36-46)59(77)52(61(6,7)8)67-54(72)39(2)63-10/h11-17,19-23,25,27-30,38-39,46-47,49-52,62-63H,18,24,26,31-37H2,1-10H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t38-,39-,46-,47-,49+,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312105
PNG
((S)-2-((S)-3,3- Dimethyl- 2-((S)-2-(methyl- amino)...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(CCc2ccccc2)C(=O)[C@H]2N(CCc3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H81N9O7/c1-38(62-9)53(71)66-51(60(3,4)5)58(76)69-34-32-43-22-15-17-25-47(43)50(69)57(75)68(33-31-40-19-12-11-13-20-40)36-41-27-29-44(30-28-41)55(73)64-45-35-49(56(74)65-48-26-18-23-42-21-14-16-24-46(42)48)70(37-45)59(77)52(61(6,7)8)67-54(72)39(2)63-10/h11-17,19-22,24-25,27-30,38-39,45,48-52,62-63H,18,23,26,31-37H2,1-10H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t38-,39-,45?,48?,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312094
PNG
(US9603889, Example 6)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)c2cccc(F)c2F)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H79F2N9O7/c1-35(64-10)53(73)68-51(60(4,5)6)58(78)71-33-42-20-13-12-19-41(42)30-49(71)57(77)70(37(3)44-23-17-24-46(62)50(44)63)32-38-26-28-40(29-27-38)55(75)66-43-31-48(56(76)67-47-25-16-21-39-18-14-15-22-45(39)47)72(34-43)59(79)52(61(7,8)9)69-54(74)36(2)65-11/h12-15,17-20,22-24,26-29,35-37,43,47-49,51-52,64-65H,16,21,25,30-34H2,1-11H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t35-,36-,37+,43-,47+,48-,49-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312131
PNG
(US9603889, Example 42)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)C1CC1CN([C@H](C)c1ccccc1F)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C58H80FN9O7/c1-33(60-10)50(69)64-48(57(4,5)6)55(74)67-30-38-21-13-12-20-37(38)28-47(67)54(73)66(35(3)41-23-16-17-25-44(41)59)31-39-27-43(39)52(71)62-40-29-46(53(72)63-45-26-18-22-36-19-14-15-24-42(36)45)68(32-40)56(75)49(58(7,8)9)65-51(70)34(2)61-11/h12-17,19-21,23-25,33-35,39-40,43,45-49,60-61H,18,22,26-32H2,1-11H3,(H,62,71)(H,63,72)(H,64,69)(H,65,70)/t33-,34-,35+,39?,40?,43?,45?,46-,47-,48+,49+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312100
PNG
((S)-N-(2,3- Dichlorobenzyl)-2- ((S)-3,3-dimethyl-2...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(Cc2cccc(Cl)c2Cl)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C60H77Cl2N9O7/c1-35(63-9)52(72)67-50(59(3,4)5)57(77)70-33-41-19-12-11-18-40(41)29-48(70)56(76)69(32-42-21-15-23-45(61)49(42)62)31-37-25-27-39(28-26-37)54(74)65-43-30-47(55(75)66-46-24-16-20-38-17-13-14-22-44(38)46)71(34-43)58(78)51(60(6,7)8)68-53(73)36(2)64-10/h11-15,17-19,21-23,25-28,35-36,43,46-48,50-51,63-64H,16,20,24,29-34H2,1-10H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t35-,36-,43?,46?,47-,48-,50+,51+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312128
PNG
(US9603889, Example 39)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1cccc(CN([C@@H](COC)c2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1)C(C)(C)C
Show InChI InChI=1S/C62H83N9O8/c1-38(63-9)54(72)67-52(61(3,4)5)59(77)70-35-45-26-16-15-25-43(45)32-50(70)58(76)69(51(37-79-11)42-23-13-12-14-24-42)34-40-21-19-28-44(31-40)56(74)65-46-33-49(57(75)66-48-30-20-27-41-22-17-18-29-47(41)48)71(36-46)60(78)53(62(6,7)8)68-55(73)39(2)64-10/h12-19,21-26,28-29,31,38-39,46,48-53,63-64H,20,27,30,32-37H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t38-,39-,46?,48?,49-,50-,51-,52+,53+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312104
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylamino) p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)c2ccc3ccccc3c2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C65H83N9O7/c1-39(66-10)57(75)70-55(64(4,5)6)62(80)73-37-49-23-15-14-22-48(49)34-54(73)61(79)72(41(3)46-32-31-43-19-12-13-21-47(43)33-46)36-42-27-29-45(30-28-42)59(77)68-50-35-53(60(78)69-52-26-18-24-44-20-16-17-25-51(44)52)74(38-50)63(81)56(65(7,8)9)71-58(76)40(2)67-11/h12-17,19-23,25,27-33,39-41,50,52-56,66-67H,18,24,26,34-38H2,1-11H3,(H,68,77)(H,69,78)(H,70,75)(H,71,76)/t39-,40-,41+,50?,52?,53-,54-,55+,56+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312125
PNG
(N1-(((S)-2-((S)- 3,3-Dimethyl- 2-((S)-2- (methylam...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)Cc1cccc(C)c1C)C(C)(C)C
Show InChI InChI=1S/C62H83N9O7/c1-37-19-17-24-45(38(37)2)33-69(36-48-31-44-21-13-14-22-46(44)34-70(48)59(77)52(61(5,6)7)67-54(72)39(3)63-11)58(76)43-29-27-42(28-30-43)56(74)65-47-32-51(57(75)66-50-26-18-23-41-20-15-16-25-49(41)50)71(35-47)60(78)53(62(8,9)10)68-55(73)40(4)64-12/h13-17,19-22,24-25,27-30,39-40,47-48,50-53,63-64H,18,23,26,31-36H2,1-12H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t39-,40-,47-,48-,50+,51-,52+,53+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312116
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylamino) p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)Cc2ccccc2F)C(=O)[C@H]2N(CCc3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C62H82FN9O7/c1-37(33-44-21-14-17-25-48(44)63)71(58(77)51-47-24-16-13-20-42(47)31-32-70(51)59(78)52(61(4,5)6)68-54(73)38(2)64-10)35-40-27-29-43(30-28-40)56(75)66-45-34-50(57(76)67-49-26-18-22-41-19-12-15-23-46(41)49)72(36-45)60(79)53(62(7,8)9)69-55(74)39(3)65-11/h12-17,19-21,23-25,27-30,37-39,45,49-53,64-65H,18,22,26,31-36H2,1-11H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t37-,38+,39+,45?,49?,50+,51+,52-,53-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312101
PNG
((S)-2-((S)-3,3- Dimethyl-2- ((S)-2- (methylamino) ...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(CCc2ccc3ccccc3c2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C65H83N9O7/c1-40(66-9)57(75)70-55(64(3,4)5)62(80)73-38-49-22-14-13-21-48(49)35-54(73)61(79)72(33-32-42-26-29-44-18-11-12-20-47(44)34-42)37-43-27-30-46(31-28-43)59(77)68-50-36-53(60(78)69-52-25-17-23-45-19-15-16-24-51(45)52)74(39-50)63(81)56(65(6,7)8)71-58(76)41(2)67-10/h11-16,18-22,24,26-31,34,40-41,50,52-56,66-67H,17,23,25,32-33,35-39H2,1-10H3,(H,68,77)(H,69,78)(H,70,75)(H,71,76)/t40-,41-,50?,52?,53-,54-,55+,56+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM50030268
PNG
(CHEMBL3339221 | US9603889, Example 1)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)c2ccccc2F)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H80FN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-34-43-21-13-12-20-42(43)31-50(70)57(76)69(38(3)45-23-16-17-25-47(45)62)33-39-27-29-41(30-28-39)55(74)65-44-32-49(56(75)66-48-26-18-22-40-19-14-15-24-46(40)48)71(35-44)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-17,19-21,23-25,27-30,36-38,44,48-52,63-64H,18,22,26,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38+,44-,48+,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312092
PNG
(US9603889, Example 4)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)c2ccc(F)cc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H80FN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-34-44-19-13-12-18-43(44)31-50(70)57(76)69(38(3)40-27-29-45(62)30-28-40)33-39-23-25-42(26-24-39)55(74)65-46-32-49(56(75)66-48-22-16-20-41-17-14-15-21-47(41)48)71(35-46)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-15,17-19,21,23-30,36-38,46,48-52,63-64H,16,20,22,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38+,46-,48+,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312115
PNG
((3S)-N-(1-(2- Chlorophenyl) ethyl)-2-((S)-3,3- dim...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C(C)c2ccccc2Cl)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H80ClN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-34-43-21-13-12-20-42(43)31-50(70)57(76)69(38(3)45-23-16-17-25-47(45)62)33-39-27-29-41(30-28-39)55(74)65-44-32-49(56(75)66-48-26-18-22-40-19-14-15-24-46(40)48)71(35-44)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-17,19-21,23-25,27-30,36-38,44,48-52,63-64H,18,22,26,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38?,44?,48?,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312106
PNG
(N1-(((S)-2-((S)- 3,3-dimethyl- 2-((S)-2- (methylam...)
Show SMILES CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)Cc1ccccc1F)C(C)(C)C
Show InChI InChI=1S/C62H82FN9O7/c1-37(31-44-21-15-17-25-49(44)63)70(36-47-32-43-20-12-13-22-45(43)34-71(47)59(78)52(61(4,5)6)68-54(73)38(2)64-10)58(77)42-29-27-41(28-30-42)56(75)66-46-33-51(57(76)67-50-26-18-23-40-19-14-16-24-48(40)50)72(35-46)60(79)53(62(7,8)9)69-55(74)39(3)65-11/h12-17,19-22,24-25,27-30,37-39,46-47,50-53,64-65H,18,23,26,31-36H2,1-11H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t37-,38+,39-,46+,47+,50-,51+,52-,53-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312130
PNG
(US9603889, Example 41)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)CCCN([C@H](C)c1ccccc1F)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C57H80FN9O7/c1-34(59-10)50(69)63-48(56(4,5)6)54(73)66-32-39-22-13-12-21-38(39)30-46(66)53(72)65(36(3)41-24-16-17-26-43(41)58)29-19-28-47(68)61-40-31-45(52(71)62-44-27-18-23-37-20-14-15-25-42(37)44)67(33-40)55(74)49(57(7,8)9)64-51(70)35(2)60-11/h12-17,20-22,24-26,34-36,40,44-46,48-49,59-60H,18-19,23,27-33H2,1-11H3,(H,61,68)(H,62,71)(H,63,69)(H,64,70)/t34-,35-,36+,40?,44?,45-,46-,48+,49+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312111
PNG
((S)-2-((S)-3,3- Dimethyl- 2-((S)-2- (methylamino) ...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C2CCCc3ccccc23)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C63H83N9O7/c1-38(64-9)55(73)68-53(62(3,4)5)60(78)71-36-45-22-12-11-21-44(45)33-52(71)59(77)70(50-28-18-24-42-20-14-16-26-48(42)50)35-40-29-31-43(32-30-40)57(75)66-46-34-51(58(76)67-49-27-17-23-41-19-13-15-25-47(41)49)72(37-46)61(79)54(63(6,7)8)69-56(74)39(2)65-10/h11-16,19-22,25-26,29-32,38-39,46,49-54,64-65H,17-18,23-24,27-28,33-37H2,1-10H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t38-,39-,46?,49?,50?,51-,52-,53+,54+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312109
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylamino) p...)
Show SMILES CCC(N(Cc1ccc(cc1)C(=O)NC1C[C@H](N(C1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C62H83N9O7/c1-12-49(42-22-14-13-15-23-42)69(58(76)51-33-44-24-16-17-25-45(44)36-70(51)59(77)52(61(4,5)6)67-54(72)38(2)63-10)35-40-29-31-43(32-30-40)56(74)65-46-34-50(57(75)66-48-28-20-26-41-21-18-19-27-47(41)48)71(37-46)60(78)53(62(7,8)9)68-55(73)39(3)64-11/h13-19,21-25,27,29-32,38-39,46,48-53,63-64H,12,20,26,28,33-37H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t38-,39-,46?,48?,49?,50-,51-,52+,53+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312112
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylamino) p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C(C)c2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H81N9O7/c1-37(62-10)53(71)66-51(60(4,5)6)58(76)69-35-45-24-16-15-23-44(45)32-50(69)57(75)68(39(3)41-20-13-12-14-21-41)34-40-28-30-43(31-29-40)55(73)64-46-33-49(56(74)65-48-27-19-25-42-22-17-18-26-47(42)48)70(36-46)59(77)52(61(7,8)9)67-54(72)38(2)63-11/h12-18,20-24,26,28-31,37-39,46,48-52,62-63H,19,25,27,32-36H2,1-11H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t37-,38-,39?,46?,48?,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312107
PNG
((S)-N-((S)-1-(3- Chlorophenyl) ethyl)-2-((S)- 3,3-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C(C)c2cccc(Cl)c2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H80ClN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-34-44-20-13-12-19-43(44)31-50(70)57(76)69(38(3)42-22-16-23-45(62)30-42)33-39-26-28-41(29-27-39)55(74)65-46-32-49(56(75)66-48-25-17-21-40-18-14-15-24-47(40)48)71(35-46)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-16,18-20,22-24,26-30,36-38,46,48-52,63-64H,17,21,25,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38?,46?,48?,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312091
PNG
(US9603889, Example 3)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)c2cccc(OC)c2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C62H83N9O8/c1-37(63-10)54(72)67-52(61(4,5)6)59(77)70-35-45-21-14-13-20-44(45)32-51(70)58(76)69(39(3)43-23-17-24-47(31-43)79-12)34-40-27-29-42(30-28-40)56(74)65-46-33-50(57(75)66-49-26-18-22-41-19-15-16-25-48(41)49)71(36-46)60(78)53(62(7,8)9)68-55(73)38(2)64-11/h13-17,19-21,23-25,27-31,37-39,46,49-53,63-64H,18,22,26,32-36H2,1-12H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t37-,38-,39+,46?,49+,50-,51-,52+,53+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312122
PNG
(N1-(((S)-2-((S)- 3,3-Dimethyl- 2-((S)-2- (methylam...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(CCc1cccc2ccccc12)C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C65H83N9O7/c1-40(66-9)57(75)70-55(64(3,4)5)62(80)73-37-48-22-12-11-21-47(48)35-50(73)39-72(34-33-44-24-17-23-42-19-13-15-26-51(42)44)61(79)46-31-29-45(30-32-46)59(77)68-49-36-54(60(78)69-53-28-18-25-43-20-14-16-27-52(43)53)74(38-49)63(81)56(65(6,7)8)71-58(76)41(2)67-10/h11-17,19-24,26-27,29-32,40-41,49-50,53-56,66-67H,18,25,28,33-39H2,1-10H3,(H,68,77)(H,69,78)(H,70,75)(H,71,76)/t40-,41-,49-,50-,53+,54-,55+,56+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312113
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylamino) p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C(C)c2ccccc2OC)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C62H83N9O8/c1-37(63-10)54(72)67-52(61(4,5)6)59(77)70-35-44-22-14-13-21-43(44)32-50(70)58(76)69(39(3)46-24-17-18-27-51(46)79-12)34-40-28-30-42(31-29-40)56(74)65-45-33-49(57(75)66-48-26-19-23-41-20-15-16-25-47(41)48)71(36-45)60(78)53(62(7,8)9)68-55(73)38(2)64-11/h13-18,20-22,24-25,27-31,37-39,45,48-50,52-53,63-64H,19,23,26,32-36H2,1-12H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t37-,38-,39?,45?,48?,49-,50-,52+,53+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312097
PNG
(US9603889, Example 9)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)n1ccc2cc(CN([C@@H](COC)c3ccccc3)C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)ccc12)C(C)(C)C
Show InChI InChI=1S/C64H84N10O8/c1-39(65-9)56(75)69-54(63(3,4)5)60(79)73-36-46-24-16-15-23-44(46)33-52(73)59(78)72(53(38-82-11)43-21-13-12-14-22-43)35-41-28-29-50-45(32-41)30-31-71(50)62(81)67-47-34-51(58(77)68-49-27-19-25-42-20-17-18-26-48(42)49)74(37-47)61(80)55(64(6,7)8)70-57(76)40(2)66-10/h12-18,20-24,26,28-32,39-40,47,49,51-55,65-66H,19,25,27,33-38H2,1-11H3,(H,67,81)(H,68,77)(H,69,75)(H,70,76)/t39-,40-,47-,49+,51-,52-,53-,54+,55+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312094
PNG
(US9603889, Example 6)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)c2cccc(F)c2F)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H79F2N9O7/c1-35(64-10)53(73)68-51(60(4,5)6)58(78)71-33-42-20-13-12-19-41(42)30-49(71)57(77)70(37(3)44-23-17-24-46(62)50(44)63)32-38-26-28-40(29-27-38)55(75)66-43-31-48(56(76)67-47-25-16-21-39-18-14-15-22-45(39)47)72(34-43)59(79)52(61(7,8)9)69-54(74)36(2)65-11/h12-15,17-20,22-24,26-29,35-37,43,47-49,51-52,64-65H,16,21,25,30-34H2,1-11H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t35-,36-,37+,43-,47+,48-,49-,51+,52+/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312132
PNG
(US9603889, Example 43)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)C1(CN([C@H](C)c2cccc(F)c2F)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)CC1)C(C)(C)C
Show InChI InChI=1S/C58H79F2N9O7/c1-33(61-10)49(70)65-47(56(4,5)6)53(74)67-30-38-20-13-12-19-37(38)28-45(67)52(73)69(35(3)40-23-17-24-42(59)46(40)60)32-58(26-27-58)55(76)63-39-29-44(51(72)64-43-25-16-21-36-18-14-15-22-41(36)43)68(31-39)54(75)48(57(7,8)9)66-50(71)34(2)62-11/h12-15,17-20,22-24,33-35,39,43-45,47-48,61-62H,16,21,25-32H2,1-11H3,(H,63,76)(H,64,72)(H,65,70)(H,66,71)/t33-,34-,35+,39?,43?,44-,45-,47+,48+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312123
PNG
(N1-(((S)-2-((S)- 3,3-Dimethyl- 2-((S)-2- (methylam...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)Cc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C64H81N9O7/c1-39(65-9)56(74)69-54(63(3,4)5)61(79)72-36-46-22-12-11-21-45(46)33-49(72)38-71(35-47-25-17-23-41-19-13-15-26-50(41)47)60(78)44-31-29-43(30-32-44)58(76)67-48-34-53(59(77)68-52-28-18-24-42-20-14-16-27-51(42)52)73(37-48)62(80)55(64(6,7)8)70-57(75)40(2)66-10/h11-17,19-23,25-27,29-32,39-40,48-49,52-55,65-66H,18,24,28,33-38H2,1-10H3,(H,67,76)(H,68,77)(H,69,74)(H,70,75)/t39-,40-,48-,49-,52+,53-,54+,55+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312118
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylamino) p...)
Show SMILES CCOc1ccccc1[C@@H](C)N(Cc1ccc(cc1)C(=O)NC1C[C@H](N(C1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
Show InChI InChI=1S/C63H85N9O8/c1-13-80-52-28-19-18-25-47(52)40(4)70(59(77)51-33-44-22-14-15-23-45(44)36-71(51)60(78)53(62(5,6)7)68-55(73)38(2)64-11)35-41-29-31-43(32-30-41)57(75)66-46-34-50(58(76)67-49-27-20-24-42-21-16-17-26-48(42)49)72(37-46)61(79)54(63(8,9)10)69-56(74)39(3)65-12/h14-19,21-23,25-26,28-32,38-40,46,49-51,53-54,64-65H,13,20,24,27,33-37H2,1-12H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t38-,39-,40+,46?,49?,50-,51-,53+,54+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312117
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylamino) p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C(C)c2ccccc2C)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C62H83N9O7/c1-37-20-13-17-25-47(37)40(4)69(58(76)51-32-44-22-14-15-23-45(44)35-70(51)59(77)52(61(5,6)7)67-54(72)38(2)63-11)34-41-28-30-43(31-29-41)56(74)65-46-33-50(57(75)66-49-27-19-24-42-21-16-18-26-48(42)49)71(36-46)60(78)53(62(8,9)10)68-55(73)39(3)64-12/h13-18,20-23,25-26,28-31,38-40,46,49-53,63-64H,19,24,27,32-36H2,1-12H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t38-,39-,40?,46?,49?,50-,51-,52+,53+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312112
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylamino) p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C(C)c2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H81N9O7/c1-37(62-10)53(71)66-51(60(4,5)6)58(76)69-35-45-24-16-15-23-44(45)32-50(69)57(75)68(39(3)41-20-13-12-14-21-41)34-40-28-30-43(31-29-40)55(73)64-46-33-49(56(74)65-48-27-19-25-42-22-17-18-26-47(42)48)70(36-46)59(77)52(61(7,8)9)67-54(72)38(2)63-11/h12-18,20-24,26,28-31,37-39,46,48-52,62-63H,19,25,27,32-36H2,1-11H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t37-,38-,39?,46?,48?,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312132
PNG
(US9603889, Example 43)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)C1(CN([C@H](C)c2cccc(F)c2F)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)CC1)C(C)(C)C
Show InChI InChI=1S/C58H79F2N9O7/c1-33(61-10)49(70)65-47(56(4,5)6)53(74)67-30-38-20-13-12-19-37(38)28-45(67)52(73)69(35(3)40-23-17-24-42(59)46(40)60)32-58(26-27-58)55(76)63-39-29-44(51(72)64-43-25-16-21-36-18-14-15-22-41(36)43)68(31-39)54(75)48(57(7,8)9)66-50(71)34(2)62-11/h12-15,17-20,22-24,33-35,39,43-45,47-48,61-62H,16,21,25-32H2,1-11H3,(H,63,76)(H,64,72)(H,65,70)(H,66,71)/t33-,34-,35+,39?,43?,44-,45-,47+,48+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312092
PNG
(US9603889, Example 4)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)c2ccc(F)cc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H80FN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-34-44-19-13-12-18-43(44)31-50(70)57(76)69(38(3)40-27-29-45(62)30-28-40)33-39-23-25-42(26-24-39)55(74)65-46-32-49(56(75)66-48-22-16-20-41-17-14-15-21-47(41)48)71(35-46)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-15,17-19,21,23-30,36-38,46,48-52,63-64H,16,20,22,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38+,46-,48+,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312115
PNG
((3S)-N-(1-(2- Chlorophenyl) ethyl)-2-((S)-3,3- dim...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C(C)c2ccccc2Cl)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H80ClN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-34-43-21-13-12-20-42(43)31-50(70)57(76)69(38(3)45-23-16-17-25-47(45)62)33-39-27-29-41(30-28-39)55(74)65-44-32-49(56(75)66-48-26-18-22-40-19-14-15-24-46(40)48)71(35-44)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-17,19-21,23-25,27-30,36-38,44,48-52,63-64H,18,22,26,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38?,44?,48?,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312095
PNG
(US9603889, Example 7)
Show SMILES CCC[C@@H](N(Cc1ccc(cc1)C(=O)N[C@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C63H85N9O7/c1-12-21-50(43-23-14-13-15-24-43)70(59(77)52-34-45-25-16-17-26-46(45)37-71(52)60(78)53(62(4,5)6)68-55(73)39(2)64-10)36-41-30-32-44(33-31-41)57(75)66-47-35-51(58(76)67-49-29-20-27-42-22-18-19-28-48(42)49)72(38-47)61(79)54(63(7,8)9)69-56(74)40(3)65-11/h13-19,22-26,28,30-33,39-40,47,49-54,64-65H,12,20-21,27,29,34-38H2,1-11H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t39-,40-,47-,49+,50+,51-,52-,53+,54+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312107
PNG
((S)-N-((S)-1-(3- Chlorophenyl) ethyl)-2-((S)- 3,3-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C(C)c2cccc(Cl)c2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H80ClN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-34-44-20-13-12-19-43(44)31-50(70)57(76)69(38(3)42-22-16-23-45(62)30-42)33-39-26-28-41(29-27-39)55(74)65-46-32-49(56(75)66-48-25-17-21-40-18-14-15-24-47(40)48)71(35-46)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-16,18-20,22-24,26-30,36-38,46,48-52,63-64H,17,21,25,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38?,46?,48?,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312093
PNG
(US9603889, Example 5)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)c2ccccc2Cl)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H80ClN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-34-43-21-13-12-20-42(43)31-50(70)57(76)69(38(3)45-23-16-17-25-47(45)62)33-39-27-29-41(30-28-39)55(74)65-44-32-49(56(75)66-48-26-18-22-40-19-14-15-24-46(40)48)71(35-44)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-17,19-21,23-25,27-30,36-38,44,48-52,63-64H,18,22,26,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38+,44-,48+,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312127
PNG
(US9603889, Example 38)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)C1(CN([C@@H](COC)c2ccccc2)C(=O)C2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)CC1)C(C)(C)C
Show InChI InChI=1S/C59H83N9O8/c1-36(60-9)50(69)64-48(57(3,4)5)54(73)66-32-41-24-16-15-23-40(41)30-46(66)53(72)68(47(34-76-11)39-21-13-12-14-22-39)35-59(28-29-59)56(75)62-42-31-45(52(71)63-44-27-19-25-38-20-17-18-26-43(38)44)67(33-42)55(74)49(58(6,7)8)65-51(70)37(2)61-10/h12-18,20-24,26,36-37,42,44-49,60-61H,19,25,27-35H2,1-11H3,(H,62,75)(H,63,71)(H,64,69)(H,65,70)/t36-,37-,42?,44?,45-,46?,47-,48+,49+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312124
PNG
(N1-(((S)-2-((S)- 3,3-Dimethyl- 2-((S)-2- (methylam...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1CN(Cc1cccc(C)c1C)C(=O)c1ccc(cc1)C(=O)Cc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C68H86N8O7/c1-41-19-17-24-51(42(41)2)37-74(40-54-35-49-21-13-14-22-52(49)38-75(54)65(82)59(67(5,6)7)72-61(78)43(3)69-11)64(81)48-31-29-47(30-32-48)58(77)34-45-27-28-50-36-57(63(80)71-56-26-18-23-46-20-15-16-25-55(46)56)76(39-53(50)33-45)66(83)60(68(8,9)10)73-62(79)44(4)70-12/h13-17,19-22,24-25,27-33,43-44,54,56-57,59-60,69-70H,18,23,26,34-40H2,1-12H3,(H,71,80)(H,72,78)(H,73,79)/t43-,44-,54-,56+,57-,59+,60+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312126
PNG
(N1-(((S)-2- ((S)-3,3- Dimethyl-2-((S)- 2-(methylam...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)c1ccccc1F)C(C)(C)C
Show InChI InChI=1S/C61H80FN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-33-43-21-13-12-20-42(43)31-45(70)35-69(38(3)46-23-16-17-25-48(46)62)57(76)41-29-27-40(28-30-41)55(74)65-44-32-50(56(75)66-49-26-18-22-39-19-14-15-24-47(39)49)71(34-44)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-17,19-21,23-25,27-30,36-38,44-45,49-52,63-64H,18,22,26,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38+,44-,45-,49+,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312120
PNG
(N1-(((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)c1ccc2ccccc2c1)C(C)(C)C
Show InChI InChI=1S/C65H83N9O7/c1-39(66-10)57(75)70-55(64(4,5)6)62(80)73-36-49-23-15-14-22-48(49)34-51(73)38-72(41(3)46-32-27-42-19-12-13-21-47(42)33-46)61(79)45-30-28-44(29-31-45)59(77)68-50-35-54(60(78)69-53-26-18-24-43-20-16-17-25-52(43)53)74(37-50)63(81)56(65(7,8)9)71-58(76)40(2)67-11/h12-17,19-23,25,27-33,39-41,50-51,53-56,66-67H,18,24,26,34-38H2,1-11H3,(H,68,77)(H,69,78)(H,70,75)(H,71,76)/t39-,40-,41+,50-,51-,53+,54-,55+,56+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312117
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylamino) p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C(C)c2ccccc2C)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C62H83N9O7/c1-37-20-13-17-25-47(37)40(4)69(58(76)51-32-44-22-14-15-23-45(44)35-70(51)59(77)52(61(5,6)7)67-54(72)38(2)63-11)34-41-28-30-43(31-29-41)56(74)65-46-33-50(57(75)66-49-27-19-24-42-21-16-18-26-48(42)49)71(36-46)60(78)53(62(8,9)10)68-55(73)39(3)64-12/h13-18,20-23,25-26,28-31,38-40,46,49-53,63-64H,19,24,27,32-36H2,1-12H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t38-,39-,40?,46?,49?,50-,51-,52+,53+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312119
PNG
(N1-(((S)-2-((S)-3,3- Dimethyl-2-((S)- 2-(methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)Cc1ccc2ccccc2c1)C(C)(C)C
Show InChI InChI=1S/C66H85N9O7/c1-40(33-43-27-28-44-19-12-13-21-48(44)34-43)73(39-52-35-49-22-14-15-23-50(49)37-74(52)63(81)56(65(4,5)6)71-58(76)41(2)67-10)62(80)47-31-29-46(30-32-47)60(78)69-51-36-55(61(79)70-54-26-18-24-45-20-16-17-25-53(45)54)75(38-51)64(82)57(66(7,8)9)72-59(77)42(3)68-11/h12-17,19-23,25,27-32,34,40-42,51-52,54-57,67-68H,18,24,26,33,35-39H2,1-11H3,(H,69,78)(H,70,79)(H,71,76)(H,72,77)/t40-,41+,42+,51+,52+,54-,55+,56-,57-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312110
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)- 2-(methylamino) p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C(C)C(c2ccccc2)c2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C68H87N9O7/c1-42(69-10)60(78)73-58(67(4,5)6)65(83)76-40-51-29-19-18-28-50(51)37-56(76)64(82)75(44(3)57(47-24-14-12-15-25-47)48-26-16-13-17-27-48)39-45-33-35-49(36-34-45)62(80)71-52-38-55(63(81)72-54-32-22-30-46-23-20-21-31-53(46)54)77(41-52)66(84)59(68(7,8)9)74-61(79)43(2)70-11/h12-21,23-29,31,33-36,42-44,52,54-59,69-70H,22,30,32,37-41H2,1-11H3,(H,71,80)(H,72,81)(H,73,78)(H,74,79)/t42-,43-,44?,52?,54?,55-,56-,58+,59+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM312108
PNG
((S)-2-((S)-3,3- Dimethyl- 2-((S)-2- (methylamino) ...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)c2ccccc2F)C(=O)[C@H]2N(CCc3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H80FN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)69-32-31-41-20-13-15-24-46(41)50(69)57(76)70(38(3)44-22-16-17-25-47(44)62)34-39-27-29-42(30-28-39)55(74)65-43-33-49(56(75)66-48-26-18-21-40-19-12-14-23-45(40)48)71(35-43)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-17,19-20,22-25,27-30,36-38,43,48-52,63-64H,18,21,26,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38+,43?,48?,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in black, flat-bottom, 384-well plates. The final assay volume was 50 μL prepared from additions of N-His-Tb-BIR3(241-356,...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312093
PNG
(US9603889, Example 5)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)c2ccccc2Cl)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H80ClN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-34-43-21-13-12-20-42(43)31-50(70)57(76)69(38(3)45-23-16-17-25-47(45)62)33-39-27-29-41(30-28-39)55(74)65-44-32-49(56(75)66-48-26-18-22-40-19-14-15-24-46(40)48)71(35-44)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-17,19-21,23-25,27-30,36-38,44,48-52,63-64H,18,22,26,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38+,44-,48+,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312128
PNG
(US9603889, Example 39)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1cccc(CN([C@@H](COC)c2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1)C(C)(C)C
Show InChI InChI=1S/C62H83N9O8/c1-38(63-9)54(72)67-52(61(3,4)5)59(77)70-35-45-26-16-15-25-43(45)32-50(70)58(76)69(51(37-79-11)42-23-13-12-14-24-42)34-40-21-19-28-44(31-40)56(74)65-46-33-49(57(75)66-48-30-20-27-41-22-17-18-29-47(41)48)71(36-46)60(78)53(62(6,7)8)68-55(73)39(2)64-10/h12-19,21-26,28-29,31,38-39,46,48-53,63-64H,20,27,30,32-37H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t38-,39-,46?,48?,49-,50-,51-,52+,53+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312109
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylamino) p...)
Show SMILES CCC(N(Cc1ccc(cc1)C(=O)NC1C[C@H](N(C1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C62H83N9O7/c1-12-49(42-22-14-13-15-23-42)69(58(76)51-33-44-24-16-17-25-45(44)36-70(51)59(77)52(61(4,5)6)67-54(72)38(2)63-10)35-40-29-31-43(32-30-40)56(74)65-46-34-50(57(75)66-48-28-20-26-41-21-18-19-27-47(41)48)71(37-46)60(78)53(62(7,8)9)68-55(73)39(3)64-11/h13-19,21-25,27,29-32,38-39,46,48-53,63-64H,12,20,26,28,33-37H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t38-,39-,46?,48?,49?,50-,51-,52+,53+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312131
PNG
(US9603889, Example 42)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)C1CC1CN([C@H](C)c1ccccc1F)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C58H80FN9O7/c1-33(60-10)50(69)64-48(57(4,5)6)55(74)67-30-38-21-13-12-20-37(38)28-47(67)54(73)66(35(3)41-23-16-17-25-44(41)59)31-39-27-43(39)52(71)62-40-29-46(53(72)63-45-26-18-22-36-19-14-15-24-42(36)45)68(32-40)56(75)49(58(7,8)9)65-51(70)34(2)61-11/h12-17,19-21,23-25,33-35,39-40,43,45-49,60-61H,18,22,26-32H2,1-11H3,(H,62,71)(H,63,72)(H,64,69)(H,65,70)/t33-,34-,35+,39?,40?,43?,45?,46-,47-,48+,49+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312104
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylamino) p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)c2ccc3ccccc3c2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C65H83N9O7/c1-39(66-10)57(75)70-55(64(4,5)6)62(80)73-37-49-23-15-14-22-48(49)34-54(73)61(79)72(41(3)46-32-31-43-19-12-13-21-47(43)33-46)36-42-27-29-45(30-28-42)59(77)68-50-35-53(60(78)69-52-26-18-24-44-20-16-17-25-51(44)52)74(38-50)63(81)56(65(7,8)9)71-58(76)40(2)67-11/h12-17,19-23,25,27-33,39-41,50,52-56,66-67H,18,24,26,34-38H2,1-11H3,(H,68,77)(H,69,78)(H,70,75)(H,71,76)/t39-,40-,41+,50?,52?,53-,54-,55+,56+/m0/s1
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n/an/a 330n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312118
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylamino) p...)
Show SMILES CCOc1ccccc1[C@@H](C)N(Cc1ccc(cc1)C(=O)NC1C[C@H](N(C1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C
Show InChI InChI=1S/C63H85N9O8/c1-13-80-52-28-19-18-25-47(52)40(4)70(59(77)51-33-44-22-14-15-23-45(44)36-71(51)60(78)53(62(5,6)7)68-55(73)38(2)64-11)35-41-29-31-43(32-30-41)57(75)66-46-34-50(58(76)67-49-27-20-24-42-21-16-17-26-48(42)49)72(37-46)61(79)54(63(8,9)10)69-56(74)39(3)65-12/h14-19,21-23,25-26,28-32,38-40,46,49-51,53-54,64-65H,13,20,24,27,33-37H2,1-12H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t38-,39-,40+,46?,49?,50-,51-,53+,54+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312097
PNG
(US9603889, Example 9)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)n1ccc2cc(CN([C@@H](COC)c3ccccc3)C(=O)[C@@H]3Cc4ccccc4CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)ccc12)C(C)(C)C
Show InChI InChI=1S/C64H84N10O8/c1-39(65-9)56(75)69-54(63(3,4)5)60(79)73-36-46-24-16-15-23-44(46)33-52(73)59(78)72(53(38-82-11)43-21-13-12-14-22-43)35-41-28-29-50-45(32-41)30-31-71(50)62(81)67-47-34-51(58(77)68-49-27-19-25-42-20-17-18-26-48(42)49)74(37-47)61(80)55(64(6,7)8)70-57(76)40(2)66-10/h12-18,20-24,26,28-32,39-40,47,49,51-55,65-66H,19,25,27,33-38H2,1-11H3,(H,67,81)(H,68,77)(H,69,75)(H,70,76)/t39-,40-,47-,49+,51-,52-,53-,54+,55+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312099
PNG
(US9603889, Example 10)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(CCc1ccccc1)C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C61H81N9O7/c1-38(62-9)53(71)66-51(60(3,4)5)58(76)69-35-45-23-15-14-22-44(45)33-47(69)37-68(32-31-40-19-12-11-13-20-40)57(75)43-29-27-42(28-30-43)55(73)64-46-34-50(56(74)65-49-26-18-24-41-21-16-17-25-48(41)49)70(36-46)59(77)52(61(6,7)8)67-54(72)39(2)63-10/h11-17,19-23,25,27-30,38-39,46-47,49-52,62-63H,18,24,26,31-37H2,1-10H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t38-,39-,46-,47-,49+,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312100
PNG
((S)-N-(2,3- Dichlorobenzyl)-2- ((S)-3,3-dimethyl-2...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(Cc2cccc(Cl)c2Cl)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C60H77Cl2N9O7/c1-35(63-9)52(72)67-50(59(3,4)5)57(77)70-33-41-19-12-11-18-40(41)29-48(70)56(76)69(32-42-21-15-23-45(61)49(42)62)31-37-25-27-39(28-26-37)54(74)65-43-30-47(55(75)66-46-24-16-20-38-17-13-14-22-44(38)46)71(34-43)58(78)51(60(6,7)8)68-53(73)36(2)64-10/h11-15,17-19,21-23,25-28,35-36,43,46-48,50-51,63-64H,16,20,24,29-34H2,1-10H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t35-,36-,43?,46?,47-,48-,50+,51+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312106
PNG
(N1-(((S)-2-((S)- 3,3-dimethyl- 2-((S)-2- (methylam...)
Show SMILES CN[C@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)Cc1ccccc1F)C(C)(C)C
Show InChI InChI=1S/C62H82FN9O7/c1-37(31-44-21-15-17-25-49(44)63)70(36-47-32-43-20-12-13-22-45(43)34-71(47)59(78)52(61(4,5)6)68-54(73)38(2)64-10)58(77)42-29-27-41(28-30-42)56(75)66-46-33-51(57(76)67-50-26-18-23-40-19-14-16-24-48(40)50)72(35-46)60(79)53(62(7,8)9)69-55(74)39(3)65-11/h12-17,19-22,24-25,27-30,37-39,46-47,50-53,64-65H,18,23,26,31-36H2,1-11H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t37-,38+,39-,46+,47+,50-,51+,52-,53-/m1/s1
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n/an/a 590n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312102
PNG
((S)-N-Benzyl-2- ((S)-3,3- dimethyl-2-((S)- 2-(meth...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(Cc2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C60H79N9O7/c1-37(61-9)52(70)65-50(59(3,4)5)57(75)68-35-44-23-15-14-22-43(44)31-49(68)56(74)67(33-39-19-12-11-13-20-39)34-40-27-29-42(30-28-40)54(72)63-45-32-48(55(73)64-47-26-18-24-41-21-16-17-25-46(41)47)69(36-45)58(76)51(60(6,7)8)66-53(71)38(2)62-10/h11-17,19-23,25,27-30,37-38,45,47-51,61-62H,18,24,26,31-36H2,1-10H3,(H,63,72)(H,64,73)(H,65,70)(H,66,71)/t37-,38-,45?,47?,48-,49-,50?,51+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312114
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)- 2-(methylamino) p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C(C)Cc2ccccc2F)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C62H82FN9O7/c1-37(31-44-21-15-17-25-48(44)63)70(58(77)51-32-43-20-12-13-22-45(43)35-71(51)59(78)52(61(4,5)6)68-54(73)38(2)64-10)34-40-27-29-42(30-28-40)56(75)66-46-33-50(57(76)67-49-26-18-23-41-19-14-16-24-47(41)49)72(36-46)60(79)53(62(7,8)9)69-55(74)39(3)65-11/h12-17,19-22,24-25,27-30,37-39,46,49-53,64-65H,18,23,26,31-36H2,1-11H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t37?,38-,39-,46?,49?,50-,51-,52+,53+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312126
PNG
(N1-(((S)-2- ((S)-3,3- Dimethyl-2-((S)- 2-(methylam...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)c1ccccc1F)C(C)(C)C
Show InChI InChI=1S/C61H80FN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)70-33-43-21-13-12-20-42(43)31-45(70)35-69(38(3)46-23-16-17-25-48(46)62)57(76)41-29-27-40(28-30-41)55(74)65-44-32-50(56(75)66-49-26-18-22-39-19-14-15-24-47(39)49)71(34-44)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-17,19-21,23-25,27-30,36-38,44-45,49-52,63-64H,18,22,26,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38+,44-,45-,49+,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312119
PNG
(N1-(((S)-2-((S)-3,3- Dimethyl-2-((S)- 2-(methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)Cc1ccc2ccccc2c1)C(C)(C)C
Show InChI InChI=1S/C66H85N9O7/c1-40(33-43-27-28-44-19-12-13-21-48(44)34-43)73(39-52-35-49-22-14-15-23-50(49)37-74(52)63(81)56(65(4,5)6)71-58(76)41(2)67-10)62(80)47-31-29-46(30-32-47)60(78)69-51-36-55(61(79)70-54-26-18-24-45-20-16-17-25-53(45)54)75(38-51)64(82)57(66(7,8)9)72-59(77)42(3)68-11/h12-17,19-23,25,27-32,34,40-42,51-52,54-57,67-68H,18,24,26,33,35-39H2,1-11H3,(H,69,78)(H,70,79)(H,71,76)(H,72,77)/t40-,41+,42+,51+,52+,54-,55+,56-,57-/m1/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312121
PNG
(N1-(((S)-2-((S)- 3,3-Dimethyl-2- ((S)-2-(methyl- a...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(CCc1ccc2ccccc2c1)C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C65H83N9O7/c1-40(66-9)57(75)70-55(64(3,4)5)62(80)73-37-49-22-14-13-21-48(49)35-51(73)39-72(33-32-42-26-27-43-18-11-12-20-47(43)34-42)61(79)46-30-28-45(29-31-46)59(77)68-50-36-54(60(78)69-53-25-17-23-44-19-15-16-24-52(44)53)74(38-50)63(81)56(65(6,7)8)71-58(76)41(2)67-10/h11-16,18-22,24,26-31,34,40-41,50-51,53-56,66-67H,17,23,25,32-33,35-39H2,1-10H3,(H,68,77)(H,69,78)(H,70,75)(H,71,76)/t40-,41-,50-,51-,53+,54-,55+,56+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312090
PNG
(US9603889, Example 2)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(CN(CCc2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H81N9O7/c1-38(62-9)53(71)66-51(60(3,4)5)58(76)69-36-45-23-15-14-22-44(45)33-50(69)57(75)68(32-31-40-19-12-11-13-20-40)35-41-27-29-43(30-28-41)55(73)64-46-34-49(56(74)65-48-26-18-24-42-21-16-17-25-47(42)48)70(37-46)59(77)52(61(6,7)8)67-54(72)39(2)63-10/h11-17,19-23,25,27-30,38-39,46,48-52,62-63H,18,24,26,31-37H2,1-10H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t38-,39-,46?,48+,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312122
PNG
(N1-(((S)-2-((S)- 3,3-Dimethyl- 2-((S)-2- (methylam...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(CCc1cccc2ccccc12)C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C65H83N9O7/c1-40(66-9)57(75)70-55(64(3,4)5)62(80)73-37-48-22-12-11-21-47(48)35-50(73)39-72(34-33-44-24-17-23-42-19-13-15-26-51(42)44)61(79)46-31-29-45(30-32-46)59(77)68-49-36-54(60(78)69-53-28-18-25-43-20-14-16-27-52(43)53)74(38-49)63(81)56(65(6,7)8)71-58(76)41(2)67-10/h11-17,19-24,26-27,29-32,40-41,49-50,53-56,66-67H,18,25,28,33-39H2,1-10H3,(H,68,77)(H,69,78)(H,70,75)(H,71,76)/t40-,41-,49-,50-,53+,54-,55+,56+/m0/s1
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n/an/a 900n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312111
PNG
((S)-2-((S)-3,3- Dimethyl- 2-((S)-2- (methylamino) ...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C2CCCc3ccccc23)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C63H83N9O7/c1-38(64-9)55(73)68-53(62(3,4)5)60(78)71-36-45-22-12-11-21-44(45)33-52(71)59(77)70(50-28-18-24-42-20-14-16-26-48(42)50)35-40-29-31-43(32-30-40)57(75)66-46-34-51(58(76)67-49-27-17-23-41-19-13-15-25-47(41)49)72(37-46)61(79)54(63(6,7)8)69-56(74)39(2)65-10/h11-16,19-22,25-26,29-32,38-39,46,49-54,64-65H,17-18,23-24,27-28,33-37H2,1-10H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t38-,39-,46?,49?,50?,51-,52-,53+,54+/m0/s1
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n/an/a 1.01E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312095
PNG
(US9603889, Example 7)
Show SMILES CCC[C@@H](N(Cc1ccc(cc1)C(=O)N[C@H]1C[C@H](N(C1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)c1ccccc1
Show InChI InChI=1S/C63H85N9O7/c1-12-21-50(43-23-14-13-15-24-43)70(59(77)52-34-45-25-16-17-26-46(45)37-71(52)60(78)53(62(4,5)6)68-55(73)39(2)64-10)36-41-30-32-44(33-31-41)57(75)66-47-35-51(58(76)67-49-29-20-27-42-22-18-19-28-48(42)49)72(38-47)61(79)54(63(7,8)9)69-56(74)40(3)65-11/h13-19,22-26,28,30-33,39-40,47,49-54,64-65H,12,20-21,27,29,34-38H2,1-11H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t39-,40-,47-,49+,50+,51-,52-,53+,54+/m0/s1
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n/an/a 1.14E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312129
PNG
(US9603889, Example 40)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)CN([C@@H](COC)c1ccccc1)C(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C56H79N9O8/c1-34(57-9)49(67)61-47(55(3,4)5)53(71)63-30-39-24-16-15-23-38(39)28-44(63)52(70)65(45(33-73-11)37-21-13-12-14-22-37)32-46(66)59-40-29-43(51(69)60-42-27-19-25-36-20-17-18-26-41(36)42)64(31-40)54(72)48(56(6,7)8)62-50(68)35(2)58-10/h12-18,20-24,26,34-35,40,42-45,47-48,57-58H,19,25,27-33H2,1-11H3,(H,59,66)(H,60,69)(H,61,67)(H,62,68)/t34-,35-,40?,42?,43-,44-,45-,47+,48+/m0/s1
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n/an/a 1.21E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312125
PNG
(N1-(((S)-2-((S)- 3,3-Dimethyl- 2-((S)-2- (methylam...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)Cc1cccc(C)c1C)C(C)(C)C
Show InChI InChI=1S/C62H83N9O7/c1-37-19-17-24-45(38(37)2)33-69(36-48-31-44-21-13-14-22-46(44)34-70(48)59(77)52(61(5,6)7)67-54(72)39(3)63-11)58(76)43-29-27-42(28-30-43)56(74)65-47-32-51(57(75)66-50-26-18-23-41-20-15-16-25-49(41)50)71(35-47)60(78)53(62(8,9)10)68-55(73)40(4)64-12/h13-17,19-22,24-25,27-30,39-40,47-48,50-53,63-64H,18,23,26,31-36H2,1-12H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t39-,40-,47-,48-,50+,51-,52+,53+/m0/s1
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n/an/a 1.29E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312101
PNG
((S)-2-((S)-3,3- Dimethyl-2- ((S)-2- (methylamino) ...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(CCc2ccc3ccccc3c2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C65H83N9O7/c1-40(66-9)57(75)70-55(64(3,4)5)62(80)73-38-49-22-14-13-21-48(49)35-54(73)61(79)72(33-32-42-26-29-44-18-11-12-20-47(44)34-42)37-43-27-30-46(31-28-43)59(77)68-50-36-53(60(78)69-52-25-17-23-45-19-15-16-24-51(45)52)74(39-50)63(81)56(65(6,7)8)71-58(76)41(2)67-10/h11-16,18-22,24,26-31,34,40-41,50,52-56,66-67H,17,23,25,32-33,35-39H2,1-10H3,(H,68,77)(H,69,78)(H,70,75)(H,71,76)/t40-,41-,50?,52?,53-,54-,55+,56+/m0/s1
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n/an/a 1.30E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312123
PNG
(N1-(((S)-2-((S)- 3,3-Dimethyl- 2-((S)-2- (methylam...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)Cc1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C64H81N9O7/c1-39(65-9)56(74)69-54(63(3,4)5)61(79)72-36-46-22-12-11-21-45(46)33-49(72)38-71(35-47-25-17-23-41-19-13-15-26-50(41)47)60(78)44-31-29-43(30-32-44)58(76)67-48-34-53(59(77)68-52-28-18-24-42-20-14-16-27-51(42)52)73(37-48)62(80)55(64(6,7)8)70-57(75)40(2)66-10/h11-17,19-23,25-27,29-32,39-40,48-49,52-55,65-66H,18,24,28,33-38H2,1-10H3,(H,67,76)(H,68,77)(H,69,74)(H,70,75)/t39-,40-,48-,49-,52+,53-,54+,55+/m0/s1
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n/an/a 1.57E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312105
PNG
((S)-2-((S)-3,3- Dimethyl- 2-((S)-2-(methyl- amino)...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(CCc2ccccc2)C(=O)[C@H]2N(CCc3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H81N9O7/c1-38(62-9)53(71)66-51(60(3,4)5)58(76)69-34-32-43-22-15-17-25-47(43)50(69)57(75)68(33-31-40-19-12-11-13-20-40)36-41-27-29-44(30-28-41)55(73)64-45-35-49(56(74)65-48-26-18-23-42-21-14-16-24-46(42)48)70(37-45)59(77)52(61(6,7)8)67-54(72)39(2)63-10/h11-17,19-22,24-25,27-30,38-39,45,48-52,62-63H,18,23,26,31-37H2,1-10H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t38-,39-,45?,48?,49-,50-,51+,52+/m0/s1
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Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312120
PNG
(N1-(((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N(C[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)[C@H](C)c1ccc2ccccc2c1)C(C)(C)C
Show InChI InChI=1S/C65H83N9O7/c1-39(66-10)57(75)70-55(64(4,5)6)62(80)73-36-49-23-15-14-22-48(49)34-51(73)38-72(41(3)46-32-27-42-19-12-13-21-47(42)33-46)61(79)45-30-28-44(29-31-45)59(77)68-50-35-54(60(78)69-53-26-18-24-43-20-16-17-25-52(43)53)74(37-50)63(81)56(65(7,8)9)71-58(76)40(2)67-11/h12-17,19-23,25,27-33,39-41,50-51,53-56,66-67H,18,24,26,34-38H2,1-11H3,(H,68,77)(H,69,78)(H,70,75)(H,71,76)/t39-,40-,41+,50-,51-,53+,54-,55+,56+/m0/s1
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n/an/a 1.69E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312103
PNG
((S)-2-((S)- 3,3-Dimethyl- 2-((S)-2-(methyl- amino)...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(Cc2ccc3ccccc3c2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C64H81N9O7/c1-39(65-9)56(74)69-54(63(3,4)5)61(79)72-37-48-22-14-13-21-47(48)33-53(72)60(78)71(36-42-28-29-43-18-11-12-20-46(43)32-42)35-41-26-30-45(31-27-41)58(76)67-49-34-52(59(77)68-51-25-17-23-44-19-15-16-24-50(44)51)73(38-49)62(80)55(64(6,7)8)70-57(75)40(2)66-10/h11-16,18-22,24,26-32,39-40,49,51-55,65-66H,17,23,25,33-38H2,1-10H3,(H,67,76)(H,68,77)(H,69,74)(H,70,75)/t39-,40-,49?,51?,52-,53-,54+,55+/m0/s1
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n/an/a 1.72E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312116
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)-2- (methylamino) p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)Cc2ccccc2F)C(=O)[C@H]2N(CCc3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C62H82FN9O7/c1-37(33-44-21-14-17-25-48(44)63)71(58(77)51-47-24-16-13-20-42(47)31-32-70(51)59(78)52(61(4,5)6)68-54(73)38(2)64-10)35-40-27-29-43(30-28-40)56(75)66-45-34-50(57(76)67-49-26-18-22-41-19-12-15-23-46(41)49)72(36-45)60(79)53(62(7,8)9)69-55(74)39(3)65-11/h12-17,19-21,23-25,27-30,37-39,45,49-53,64-65H,18,22,26,31-36H2,1-11H3,(H,66,75)(H,67,76)(H,68,73)(H,69,74)/t37-,38+,39+,45?,49?,50+,51+,52-,53-/m1/s1
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n/an/a 1.74E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312124
PNG
(N1-(((S)-2-((S)- 3,3-Dimethyl- 2-((S)-2- (methylam...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccccc2C[C@H]1CN(Cc1cccc(C)c1C)C(=O)c1ccc(cc1)C(=O)Cc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C68H86N8O7/c1-41-19-17-24-51(42(41)2)37-74(40-54-35-49-21-13-14-22-52(49)38-75(54)65(82)59(67(5,6)7)72-61(78)43(3)69-11)64(81)48-31-29-47(30-32-48)58(77)34-45-27-28-50-36-57(63(80)71-56-26-18-23-46-20-15-16-25-55(46)56)76(39-53(50)33-45)66(83)60(68(8,9)10)73-62(79)44(4)70-12/h13-17,19-22,24-25,27-33,43-44,54,56-57,59-60,69-70H,18,23,26,34-40H2,1-12H3,(H,71,80)(H,72,78)(H,73,79)/t43-,44-,54-,56+,57-,59+,60+/m0/s1
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n/an/a 1.81E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312108
PNG
((S)-2-((S)-3,3- Dimethyl- 2-((S)-2- (methylamino) ...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN([C@H](C)c2ccccc2F)C(=O)[C@H]2N(CCc3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C61H80FN9O7/c1-36(63-10)53(72)67-51(60(4,5)6)58(77)69-32-31-41-20-13-15-24-46(41)50(69)57(76)70(38(3)44-22-16-17-25-47(44)62)34-39-27-29-42(30-28-39)55(74)65-43-33-49(56(75)66-48-26-18-21-40-19-12-14-23-45(40)48)71(35-43)59(78)52(61(7,8)9)68-54(73)37(2)64-11/h12-17,19-20,22-25,27-30,36-38,43,48-52,63-64H,18,21,26,31-35H2,1-11H3,(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t36-,37-,38+,43?,48?,49-,50-,51+,52+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 1.87E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM312110
PNG
((S)-2-((S)-3,3- Dimethyl-2-((S)- 2-(methylamino) p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CN(C(C)C(c2ccccc2)c2ccccc2)C(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C68H87N9O7/c1-42(69-10)60(78)73-58(67(4,5)6)65(83)76-40-51-29-19-18-28-50(51)37-56(76)64(82)75(44(3)57(47-24-14-12-15-25-47)48-26-16-13-17-27-48)39-45-33-35-49(36-34-45)62(80)71-52-38-55(63(81)72-54-32-22-30-46-23-20-21-31-53(46)54)77(41-52)66(84)59(68(7,8)9)74-61(79)43(2)70-11/h12-21,23-29,31,33-36,42-44,52,54-59,69-70H,22,30,32,37-41H2,1-11H3,(H,71,80)(H,72,81)(H,73,78)(H,74,79)/t42-,43-,44?,52?,54?,55-,56-,58+,59+/m0/s1
PDB
MMDB

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UniProtKB/SwissProt

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PC cid
PC sid
UniChem
US Patent
n/an/a 2.83E+3n/an/an/an/an/an/a



Bristol-Myers Squibb Company

US Patent


Assay Description
Assays were performed in white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9603889 (2017)

More data for this
Ligand-Target Pair
* indicates data uncertainty>20%