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Patent code US9783573

Compile Data Set for Download or QSAR
Found 132 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-BIR2-3


(Homo sapiens (Human))
BDBM50071821
PNG
(CHEMBL3410872 | US9783573, 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)C(=O)Nc1ccc2C[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/C57H78N10O8/c1-32(58-9)48(68)64-46(56(3,4)5)54(74)66-30-37-27-38(26-25-36(37)28-44(66)50(70)62-42-23-15-19-34-17-11-13-21-40(34)42)60-52(72)53(73)61-39-29-45(51(71)63-43-24-16-20-35-18-12-14-22-41(35)43)67(31-39)55(75)47(57(6,7)8)65-49(69)33(2)59-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,58-59H,15-16,19-20,23-24,28-31H2,1-10H3,(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,64,68)(H,65,69)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/m0/s1
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US Patent
n/an/a 3n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM50030280
PNG
(CHEMBL3339214 | US9783573, 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)Nc1ccc2C[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/C63H82N10O8/c1-36(64-9)54(74)70-52(62(3,4)5)60(80)72-34-43-31-44(30-29-42(43)32-50(72)58(78)68-48-23-15-19-38-17-11-13-21-46(38)48)66-56(76)40-25-27-41(28-26-40)57(77)67-45-33-51(59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)73(35-45)61(81)53(63(6,7)8)71-55(75)37(2)65-10/h11-14,17-18,21-22,25-31,36-37,45,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H,71,75)/t36-,37-,45-,48+,49+,50-,51-,52+,53+/m0/s1
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US Patent
n/an/a 3n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345168
PNG
(US9783573, Example 18)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C56H78N10O7/c1-32(57-9)48(67)63-46(55(3,4)5)52(71)65-30-37-27-38(26-25-36(37)28-44(65)50(69)61-42-23-15-19-34-17-11-13-21-40(34)42)59-54(73)60-39-29-45(51(70)62-43-24-16-20-35-18-12-14-22-41(35)43)66(31-39)53(72)47(56(6,7)8)64-49(68)33(2)58-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,57-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68)(H2,59,60,73)/t32-,33-,39-,42?,43?,44-,45-,46+,47+/m0/s1
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n/an/a 4n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345205
PNG
(US9783573, Example 55)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SC)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C63H82N10O8S/c1-36(64-8)54(74)70-52(62(3,4)5)60(80)73-35-45(33-51(73)59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)67-57(77)41-27-25-40(26-28-41)56(76)66-44-30-29-42-32-50(58(78)68-48-23-15-19-38-17-11-13-21-46(38)48)72(34-43(42)31-44)61(81)53(63(6,7)82-10)71-55(75)37(2)65-9/h11-14,17-18,21-22,25-31,36-37,45,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H,71,75)/t36-,37-,45-,48+,49?,50-,51-,52+,53+/m0/s1
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n/an/a 4n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345152
PNG
(US9783573, Example 2)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2CN([C@@H](Cc2c1)C(=O)NC1CCCc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C63H82N10O8/c1-36(64-9)54(74)70-52(62(3,4)5)60(80)72-34-42-29-30-44(31-43(42)32-50(72)58(78)68-48-23-15-19-38-17-11-13-21-46(38)48)66-56(76)40-25-27-41(28-26-40)57(77)67-45-33-51(59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)73(35-45)61(81)53(63(6,7)8)71-55(75)37(2)65-10/h11-14,17-18,21-22,25-31,36-37,45,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H,71,75)/t36-,37-,45?,48?,49?,50-,51-,52+,53+/m0/s1
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n/an/a 4n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345175
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...)
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(CNC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)nc1)C(C)(C)C
Show InChI InChI=1S/C63H83N11O8/c1-36(64-9)54(75)71-52(62(3,4)5)60(81)73-34-43-29-41(26-25-40(43)30-50(73)58(79)69-48-23-15-19-38-17-11-13-21-46(38)48)56(77)67-33-44-28-27-42(32-66-44)57(78)68-45-31-51(59(80)70-49-24-16-20-39-18-12-14-22-47(39)49)74(35-45)61(82)53(63(6,7)8)72-55(76)37(2)65-10/h11-14,17-18,21-22,25-29,32,36-37,45,48-53,64-65H,15-16,19-20,23-24,30-31,33-35H2,1-10H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76)/t36-,37-,45-,48+,49+,50-,51-,52+,53+/m0/s1
PDB

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US Patent
n/an/a 4n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345172
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...)
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)c1coc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)n1)C(C)(C)C
Show InChI InChI=1S/C60H79N11O9/c1-33(61-9)50(72)67-48(59(3,4)5)56(78)70-30-39-27-38(26-25-37(39)28-46(70)54(76)64-43-23-15-19-35-17-11-13-21-41(35)43)52(74)69-58-66-45(32-80-58)53(75)63-40-29-47(55(77)65-44-24-16-20-36-18-12-14-22-42(36)44)71(31-40)57(79)49(60(6,7)8)68-51(73)34(2)62-10/h11-14,17-18,21-22,25-27,32-34,40,43-44,46-49,61-62H,15-16,19-20,23-24,28-31H2,1-10H3,(H,63,75)(H,64,76)(H,65,77)(H,67,72)(H,68,73)(H,66,69,74)/t33-,34-,40-,43+,44+,46-,47-,48+,49+/m0/s1
PDB

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n/an/a 4n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM50030270
PNG
(CHEMBL3339219 | US9783573, Example 23)
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)c1cnc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)o1)C(C)(C)C
Show InChI InChI=1S/C60H79N11O9/c1-33(61-9)50(72)67-48(59(3,4)5)56(78)70-31-39-27-38(26-25-37(39)28-45(70)53(75)65-43-23-15-19-35-17-11-13-21-41(35)43)52(74)69-58-63-30-47(80-58)55(77)64-40-29-46(54(76)66-44-24-16-20-36-18-12-14-22-42(36)44)71(32-40)57(79)49(60(6,7)8)68-51(73)34(2)62-10/h11-14,17-18,21-22,25-27,30,33-34,40,43-46,48-49,61-62H,15-16,19-20,23-24,28-29,31-32H2,1-10H3,(H,64,77)(H,65,75)(H,66,76)(H,67,72)(H,68,73)(H,63,69,74)/t33-,34-,40-,43+,44+,45-,46-,48+,49+/m0/s1
PDB

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US Patent
n/an/a 4n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345213
PNG
(N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...)
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)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)NCCO)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C66H87N11O10S/c1-38(67-8)57(80)74-55(65(3,4)5)63(86)77-36-47(34-53(77)62(85)73-51-23-15-19-41-17-11-13-21-49(41)51)71-60(83)43-26-24-42(25-27-43)59(82)70-46-29-28-44-33-52(61(84)72-50-22-14-18-40-16-10-12-20-48(40)50)76(35-45(44)32-46)64(87)56(75-58(81)39(2)68-9)66(6,7)88-37-54(79)69-30-31-78/h10-13,16-17,20-21,24-29,32,38-39,47,50-53,55-56,67-68,78H,14-15,18-19,22-23,30-31,33-37H2,1-9H3,(H,69,79)(H,70,82)(H,71,83)(H,72,84)(H,73,85)(H,74,80)(H,75,81)/t38-,39-,47-,50+,51+,52-,53-,55+,56+/m0/s1
PDB

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n/an/a 5n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345176
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...)
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)c1cn2ncnc(NC(=O)c3ccc4C[C@H](N(Cc4c3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]3CCCc4ccccc34)c2c1C)C(C)(C)C
Show InChI InChI=1S/C64H83N13O8/c1-35-46(58(81)69-43-30-50(60(83)71-48-25-17-21-39-19-13-15-23-45(39)48)76(32-43)62(85)53(64(7,8)9)73-56(79)37(3)66-11)33-77-51(35)54(67-34-68-77)74-57(80)41-27-26-40-29-49(59(82)70-47-24-16-20-38-18-12-14-22-44(38)47)75(31-42(40)28-41)61(84)52(63(4,5)6)72-55(78)36(2)65-10/h12-15,18-19,22-23,26-28,33-34,36-37,43,47-50,52-53,65-66H,16-17,20-21,24-25,29-32H2,1-11H3,(H,69,81)(H,70,82)(H,71,83)(H,72,78)(H,73,79)(H,67,68,74,80)/t36-,37-,43-,47+,48+,49-,50-,52+,53+/m0/s1
PDB

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US Patent
n/an/a 5n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345215
PNG
(N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...)
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)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCCO)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C64H84N10O9S/c1-37(65-8)55(76)71-53(63(3,4)5)61(82)74-36-46(34-52(74)60(81)70-50-23-15-19-40-17-11-13-21-48(40)50)68-58(79)42-26-24-41(25-27-42)57(78)67-45-29-28-43-33-51(59(80)69-49-22-14-18-39-16-10-12-20-47(39)49)73(35-44(43)32-45)62(83)54(64(6,7)84-31-30-75)72-56(77)38(2)66-9/h10-13,16-17,20-21,24-29,32,37-38,46,49-54,65-66,75H,14-15,18-19,22-23,30-31,33-36H2,1-9H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,76)(H,72,77)/t37-,38-,46-,49+,50+,51-,52-,53+,54+/m0/s1
PDB

UniProtKB/SwissProt

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DrugBank
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PC sid
UniChem
US Patent
n/an/a 6n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345171
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...)
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)c1cnc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)s1)C(C)(C)C
Show InChI InChI=1S/C60H79N11O8S/c1-33(61-9)50(72)67-48(59(3,4)5)56(78)70-31-39-27-38(26-25-37(39)28-45(70)53(75)65-43-23-15-19-35-17-11-13-21-41(35)43)52(74)69-58-63-30-47(80-58)55(77)64-40-29-46(54(76)66-44-24-16-20-36-18-12-14-22-42(36)44)71(32-40)57(79)49(60(6,7)8)68-51(73)34(2)62-10/h11-14,17-18,21-22,25-27,30,33-34,40,43-46,48-49,61-62H,15-16,19-20,23-24,28-29,31-32H2,1-10H3,(H,64,77)(H,65,75)(H,66,76)(H,67,72)(H,68,73)(H,63,69,74)/t33-,34-,40-,43+,44+,45-,46-,48+,49+/m0/s1
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n/an/a 6n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345207
PNG
(US9783573, Example 57)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2CC(N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SC)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C63H82N10O8S/c1-36(64-8)54(74)70-52(62(3,4)5)60(80)73-35-45(33-51(73)59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)67-57(77)41-27-25-40(26-28-41)56(76)66-44-30-29-42-32-50(58(78)68-48-23-15-19-38-17-11-13-21-46(38)48)72(34-43(42)31-44)61(81)53(63(6,7)82-10)71-55(75)37(2)65-9/h11-14,17-18,21-22,25-31,36-37,45,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H,71,75)/t36-,37-,45?,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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345209
PNG
(N1-((35,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(CC1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N(C)CCO)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C67H89N11O10S/c1-39(68-8)58(81)74-56(66(3,4)5)64(87)78-37-48(35-54(78)63(86)73-52-24-16-20-42-18-12-14-22-50(42)52)71-61(84)44-27-25-43(26-28-44)60(83)70-47-30-29-45-34-53(62(85)72-51-23-15-19-41-17-11-13-21-49(41)51)77(36-46(45)33-47)65(88)57(75-59(82)40(2)69-9)67(6,7)89-38-55(80)76(10)31-32-79/h11-14,17-18,21-22,25-30,33,39-40,48,51-54,56-57,68-69,79H,15-16,19-20,23-24,31-32,34-38H2,1-10H3,(H,70,83)(H,71,84)(H,72,85)(H,73,86)(H,74,81)(H,75,82)/t39-,40-,48?,51+,52+,53-,54?,56+,57+/m0/s1
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n/an/a 7n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345205
PNG
(US9783573, Example 55)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SC)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C63H82N10O8S/c1-36(64-8)54(74)70-52(62(3,4)5)60(80)73-35-45(33-51(73)59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)67-57(77)41-27-25-40(26-28-41)56(76)66-44-30-29-42-32-50(58(78)68-48-23-15-19-38-17-11-13-21-46(38)48)72(34-43(42)31-44)61(81)53(63(6,7)82-10)71-55(75)37(2)65-9/h11-14,17-18,21-22,25-31,36-37,45,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H,71,75)/t36-,37-,45-,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM50030270
PNG
(CHEMBL3339219 | US9783573, Example 23)
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)c1cnc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)o1)C(C)(C)C
Show InChI InChI=1S/C60H79N11O9/c1-33(61-9)50(72)67-48(59(3,4)5)56(78)70-31-39-27-38(26-25-37(39)28-45(70)53(75)65-43-23-15-19-35-17-11-13-21-41(35)43)52(74)69-58-63-30-47(80-58)55(77)64-40-29-46(54(76)66-44-24-16-20-36-18-12-14-22-42(36)44)71(32-40)57(79)49(60(6,7)8)68-51(73)34(2)62-10/h11-14,17-18,21-22,25-27,30,33-34,40,43-46,48-49,61-62H,15-16,19-20,23-24,28-29,31-32H2,1-10H3,(H,64,77)(H,65,75)(H,66,76)(H,67,72)(H,68,73)(H,63,69,74)/t33-,34-,40-,43+,44+,45-,46-,48+,49+/m0/s1
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n/an/a 10n/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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345214
PNG
(N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...)
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)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C66H87N11O9S/c1-38(67-8)57(79)73-55(65(3,4)5)63(85)77-36-47(34-53(77)62(84)72-51-25-17-21-41-19-13-15-23-49(41)51)70-60(82)43-28-26-42(27-29-43)59(81)69-46-31-30-44-33-52(61(83)71-50-24-16-20-40-18-12-14-22-48(40)50)76(35-45(44)32-46)64(86)56(74-58(80)39(2)68-9)66(6,7)87-37-54(78)75(10)11/h12-15,18-19,22-23,26-32,38-39,47,50-53,55-56,67-68H,16-17,20-21,24-25,33-37H2,1-11H3,(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,73,79)(H,74,80)/t38-,39-,47-,50+,51+,52-,53-,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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345207
PNG
(US9783573, Example 57)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2CC(N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SC)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C63H82N10O8S/c1-36(64-8)54(74)70-52(62(3,4)5)60(80)73-35-45(33-51(73)59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)67-57(77)41-27-25-40(26-28-41)56(76)66-44-30-29-42-32-50(58(78)68-48-23-15-19-38-17-11-13-21-46(38)48)72(34-43(42)31-44)61(81)53(63(6,7)82-10)71-55(75)37(2)65-9/h11-14,17-18,21-22,25-31,36-37,45,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H,71,75)/t36-,37-,45?,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345209
PNG
(N1-((35,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(CC1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N(C)CCO)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C67H89N11O10S/c1-39(68-8)58(81)74-56(66(3,4)5)64(87)78-37-48(35-54(78)63(86)73-52-24-16-20-42-18-12-14-22-50(42)52)71-61(84)44-27-25-43(26-28-44)60(83)70-47-30-29-45-34-53(62(85)72-51-23-15-19-41-17-11-13-21-49(41)51)77(36-46(45)33-47)65(88)57(75-59(82)40(2)69-9)67(6,7)89-38-55(80)76(10)31-32-79/h11-14,17-18,21-22,25-30,33,39-40,48,51-54,56-57,68-69,79H,15-16,19-20,23-24,31-32,34-38H2,1-10H3,(H,70,83)(H,71,84)(H,72,85)(H,73,86)(H,74,81)(H,75,82)/t39-,40-,48?,51+,52+,53-,54?,56+,57+/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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345163
PNG
(N1-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC(COC)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C62H82N10O9/c1-36(63-9)53(73)69-51(61(3,4)5)59(79)71-33-43-30-44(29-28-42(43)31-49(71)57(77)68-48(35-81-11)39-19-13-12-14-20-39)65-55(75)40-24-26-41(27-25-40)56(76)66-45-32-50(58(78)67-47-23-17-21-38-18-15-16-22-46(38)47)72(34-45)60(80)52(62(6,7)8)70-54(74)37(2)64-10/h12-16,18-20,22,24-30,36-37,45,47-52,63-64H,17,21,23,31-35H2,1-11H3,(H,65,75)(H,66,76)(H,67,78)(H,68,77)(H,69,73)(H,70,74)/t36-,37-,45-,47?,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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345170
PNG
(US9783573, Example 20)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc2sc(NC(=O)c3ccc4C[C@H](N(Cc4c3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC3CCCc4ccccc34)nc2c1)C(C)(C)C
Show InChI InChI=1S/C64H81N11O8S/c1-35(65-9)54(76)71-52(63(3,4)5)60(82)74-33-42-29-40(26-25-39(42)31-49(74)58(80)68-46-23-15-19-37-17-11-13-21-44(37)46)57(79)73-62-70-48-30-41(27-28-51(48)84-62)56(78)67-43-32-50(59(81)69-47-24-16-20-38-18-12-14-22-45(38)47)75(34-43)61(83)53(64(6,7)8)72-55(77)36(2)66-10/h11-14,17-18,21-22,25-30,35-36,43,46-47,49-50,52-53,65-66H,15-16,19-20,23-24,31-34H2,1-10H3,(H,67,78)(H,68,80)(H,69,81)(H,71,76)(H,72,77)(H,70,73,79)/t35-,36-,43-,46?,47?,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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345163
PNG
(N1-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC(COC)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C62H82N10O9/c1-36(63-9)53(73)69-51(61(3,4)5)59(79)71-33-43-30-44(29-28-42(43)31-49(71)57(77)68-48(35-81-11)39-19-13-12-14-20-39)65-55(75)40-24-26-41(27-25-40)56(76)66-45-32-50(58(78)67-47-23-17-21-38-18-15-16-22-46(38)47)72(34-45)60(80)52(62(6,7)8)70-54(74)37(2)64-10/h12-16,18-20,22,24-30,36-37,45,47-52,63-64H,17,21,23,31-35H2,1-11H3,(H,65,75)(H,66,76)(H,67,78)(H,68,77)(H,69,73)(H,70,74)/t36-,37-,45-,47?,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345206
PNG
(US9783573, Example 56)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](CC1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCCOC=O)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C65H84N10O10S/c1-38(66-8)56(77)72-54(64(3,4)5)62(83)75-36-47(34-53(75)61(82)71-51-23-15-19-41-17-11-13-21-49(41)51)69-59(80)43-26-24-42(25-27-43)58(79)68-46-29-28-44-33-52(60(81)70-50-22-14-18-40-16-10-12-20-48(40)50)74(35-45(44)32-46)63(84)55(73-57(78)39(2)67-9)65(6,7)86-31-30-85-37-76/h10-13,16-17,20-21,24-29,32,37-39,47,50-55,66-67H,14-15,18-19,22-23,30-31,33-36H2,1-9H3,(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,72,77)(H,73,78)/t38-,39-,47-,50?,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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345161
PNG
(N1-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC(C)c1ccccc1F)C(C)(C)C
Show InChI InChI=1S/C61H79FN10O8/c1-34(44-19-14-15-21-46(44)62)65-56(77)48-30-40-27-28-42(29-41(40)32-71(48)58(79)50(60(4,5)6)69-52(73)35(2)63-10)66-54(75)38-23-25-39(26-24-38)55(76)67-43-31-49(57(78)68-47-22-16-18-37-17-12-13-20-45(37)47)72(33-43)59(80)51(61(7,8)9)70-53(74)36(3)64-11/h12-15,17,19-21,23-29,34-36,43,47-51,63-64H,16,18,22,30-33H2,1-11H3,(H,65,77)(H,66,75)(H,67,76)(H,68,78)(H,69,73)(H,70,74)/t34?,35-,36-,43-,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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345172
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...)
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)c1coc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)n1)C(C)(C)C
Show InChI InChI=1S/C60H79N11O9/c1-33(61-9)50(72)67-48(59(3,4)5)56(78)70-30-39-27-38(26-25-37(39)28-46(70)54(76)64-43-23-15-19-35-17-11-13-21-41(35)43)52(74)69-58-66-45(32-80-58)53(75)63-40-29-47(55(77)65-44-24-16-20-36-18-12-14-22-42(36)44)71(31-40)57(79)49(60(6,7)8)68-51(73)34(2)62-10/h11-14,17-18,21-22,25-27,32-34,40,43-44,46-49,61-62H,15-16,19-20,23-24,28-31H2,1-10H3,(H,63,75)(H,64,76)(H,65,77)(H,67,72)(H,68,73)(H,66,69,74)/t33-,34-,40-,43+,44+,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345214
PNG
(N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...)
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)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C66H87N11O9S/c1-38(67-8)57(79)73-55(65(3,4)5)63(85)77-36-47(34-53(77)62(84)72-51-25-17-21-41-19-13-15-23-49(41)51)70-60(82)43-28-26-42(27-29-43)59(81)69-46-31-30-44-33-52(61(83)71-50-24-16-20-40-18-12-14-22-48(40)50)76(35-45(44)32-46)64(86)56(74-58(80)39(2)68-9)66(6,7)87-37-54(78)75(10)11/h12-15,18-19,22-23,26-32,38-39,47,50-53,55-56,67-68H,16-17,20-21,24-25,33-37H2,1-11H3,(H,69,81)(H,70,82)(H,71,83)(H,72,84)(H,73,79)(H,74,80)/t38-,39-,47-,50+,51+,52-,53-,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345215
PNG
(N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...)
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)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCCO)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C64H84N10O9S/c1-37(65-8)55(76)71-53(63(3,4)5)61(82)74-36-46(34-52(74)60(81)70-50-23-15-19-40-17-11-13-21-48(40)50)68-58(79)42-26-24-41(25-27-42)57(78)67-45-29-28-43-33-51(59(80)69-49-22-14-18-39-16-10-12-20-47(39)49)73(35-44(43)32-45)62(83)54(64(6,7)84-31-30-75)72-56(77)38(2)66-9/h10-13,16-17,20-21,24-29,32,37-38,46,49-54,65-66,75H,14-15,18-19,22-23,30-31,33-36H2,1-9H3,(H,67,78)(H,68,79)(H,69,80)(H,70,81)(H,71,76)(H,72,77)/t37-,38-,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM50030278
PNG
(CHEMBL3339215 | US9783573, Example 38)
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(COc2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)cc1)C(C)(C)C
Show InChI InChI=1S/C63H83N9O8/c1-37(64-9)55(73)69-53(62(3,4)5)60(78)71-34-44-31-46(30-29-43(44)32-51(71)58(76)67-49-23-15-19-40-17-11-13-21-47(40)49)80-36-39-25-27-42(28-26-39)57(75)66-45-33-52(59(77)68-50-24-16-20-41-18-12-14-22-48(41)50)72(35-45)61(79)54(63(6,7)8)70-56(74)38(2)65-10/h11-14,17-18,21-22,25-31,37-38,45,49-54,64-65H,15-16,19-20,23-24,32-36H2,1-10H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t37-,38-,45-,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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM50071821
PNG
(CHEMBL3410872 | US9783573, 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)C(=O)Nc1ccc2C[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/C57H78N10O8/c1-32(58-9)48(68)64-46(56(3,4)5)54(74)66-30-37-27-38(26-25-36(37)28-44(66)50(70)62-42-23-15-19-34-17-11-13-21-40(34)42)60-52(72)53(73)61-39-29-45(51(71)63-43-24-16-20-35-18-12-14-22-41(35)43)67(31-39)55(75)47(57(6,7)8)65-49(69)33(2)59-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,58-59H,15-16,19-20,23-24,28-31H2,1-10H3,(H,60,72)(H,61,73)(H,62,70)(H,63,71)(H,64,68)(H,65,69)/t32-,33-,39-,42+,43+,44-,45-,46+,47+/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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345175
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...)
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(CNC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)nc1)C(C)(C)C
Show InChI InChI=1S/C63H83N11O8/c1-36(64-9)54(75)71-52(62(3,4)5)60(81)73-34-43-29-41(26-25-40(43)30-50(73)58(79)69-48-23-15-19-38-17-11-13-21-46(38)48)56(77)67-33-44-28-27-42(32-66-44)57(78)68-45-31-51(59(80)70-49-24-16-20-39-18-12-14-22-47(39)49)74(35-45)61(82)53(63(6,7)8)72-55(76)37(2)65-10/h11-14,17-18,21-22,25-29,32,36-37,45,48-53,64-65H,15-16,19-20,23-24,30-31,33-35H2,1-10H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76)/t36-,37-,45-,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345211
PNG
(N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...)
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)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N1CCOCC1)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C68H89N11O10S/c1-40(69-8)59(81)75-57(67(3,4)5)65(87)79-38-49(36-55(79)64(86)74-53-23-15-19-43-17-11-13-21-51(43)53)72-62(84)45-26-24-44(25-27-45)61(83)71-48-29-28-46-35-54(63(85)73-52-22-14-18-42-16-10-12-20-50(42)52)78(37-47(46)34-48)66(88)58(76-60(82)41(2)70-9)68(6,7)90-39-56(80)77-30-32-89-33-31-77/h10-13,16-17,20-21,24-29,34,40-41,49,52-55,57-58,69-70H,14-15,18-19,22-23,30-33,35-39H2,1-9H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,81)(H,76,82)/t40-,41-,49-,52+,53+,54-,55-,57+,58+/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345206
PNG
(US9783573, Example 56)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](CC1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCCOC=O)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C65H84N10O10S/c1-38(66-8)56(77)72-54(64(3,4)5)62(83)75-36-47(34-53(75)61(82)71-51-23-15-19-41-17-11-13-21-49(41)51)69-59(80)43-26-24-42(25-27-43)58(79)68-46-29-28-44-33-52(60(81)70-50-22-14-18-40-16-10-12-20-48(40)50)74(35-45(44)32-46)63(84)55(73-57(78)39(2)67-9)65(6,7)86-31-30-85-37-76/h10-13,16-17,20-21,24-29,32,37-39,47,50-55,66-67H,14-15,18-19,22-23,30-31,33-36H2,1-9H3,(H,68,79)(H,69,80)(H,70,81)(H,71,82)(H,72,77)(H,73,78)/t38-,39-,47-,50?,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345213
PNG
(N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...)
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)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)NCCO)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C66H87N11O10S/c1-38(67-8)57(80)74-55(65(3,4)5)63(86)77-36-47(34-53(77)62(85)73-51-23-15-19-41-17-11-13-21-49(41)51)71-60(83)43-26-24-42(25-27-43)59(82)70-46-29-28-44-33-52(61(84)72-50-22-14-18-40-16-10-12-20-48(40)50)76(35-45(44)32-46)64(87)56(75-58(81)39(2)68-9)66(6,7)88-37-54(79)69-30-31-78/h10-13,16-17,20-21,24-29,32,38-39,47,50-53,55-56,67-68,78H,14-15,18-19,22-23,30-31,33-37H2,1-9H3,(H,69,79)(H,70,82)(H,71,83)(H,72,84)(H,73,85)(H,74,80)(H,75,81)/t38-,39-,47-,50+,51+,52-,53-,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345171
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...)
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)c1cnc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)s1)C(C)(C)C
Show InChI InChI=1S/C60H79N11O8S/c1-33(61-9)50(72)67-48(59(3,4)5)56(78)70-31-39-27-38(26-25-37(39)28-45(70)53(75)65-43-23-15-19-35-17-11-13-21-41(35)43)52(74)69-58-63-30-47(80-58)55(77)64-40-29-46(54(76)66-44-24-16-20-36-18-12-14-22-42(36)44)71(32-40)57(79)49(60(6,7)8)68-51(73)34(2)62-10/h11-14,17-18,21-22,25-27,30,33-34,40,43-46,48-49,61-62H,15-16,19-20,23-24,28-29,31-32H2,1-10H3,(H,64,77)(H,65,75)(H,66,76)(H,67,72)(H,68,73)(H,63,69,74)/t33-,34-,40-,43+,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345208
PNG
(US9783573, Example 58)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2CC(N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N1CCCCC1)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C69H91N11O9S/c1-41(70-8)60(82)76-58(68(3,4)5)66(88)80-39-50(37-56(80)65(87)75-54-26-18-22-44-20-12-14-24-52(44)54)73-63(85)46-29-27-45(28-30-46)62(84)72-49-32-31-47-36-55(64(86)74-53-25-17-21-43-19-11-13-23-51(43)53)79(38-48(47)35-49)67(89)59(77-61(83)42(2)71-9)69(6,7)90-40-57(81)78-33-15-10-16-34-78/h11-14,19-20,23-24,27-32,35,41-42,50,53-56,58-59,70-71H,10,15-18,21-22,25-26,33-34,36-40H2,1-9H3,(H,72,84)(H,73,85)(H,74,86)(H,75,87)(H,76,82)(H,77,83)/t41-,42-,50?,53+,54?,55?,56-,58+,59+/m0/s1
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n/an/a 18n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345161
PNG
(N1-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC(C)c1ccccc1F)C(C)(C)C
Show InChI InChI=1S/C61H79FN10O8/c1-34(44-19-14-15-21-46(44)62)65-56(77)48-30-40-27-28-42(29-41(40)32-71(48)58(79)50(60(4,5)6)69-52(73)35(2)63-10)66-54(75)38-23-25-39(26-24-38)55(76)67-43-31-49(57(78)68-47-22-16-18-37-17-12-13-20-45(37)47)72(33-43)59(80)51(61(7,8)9)70-53(74)36(3)64-11/h12-15,17,19-21,23-29,34-36,43,47-51,63-64H,16,18,22,30-33H2,1-11H3,(H,65,77)(H,66,75)(H,67,76)(H,68,78)(H,69,73)(H,70,74)/t34?,35-,36-,43-,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345204
PNG
(N4-((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)n1ccc2c(cccc12)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C65H83N11O8/c1-37(66-9)56(77)72-54(64(3,4)5)61(82)75-35-42-32-43(29-28-41(42)33-52(75)59(80)70-49-25-15-20-39-18-11-13-22-45(39)49)68-58(79)48-24-17-27-51-47(48)30-31-74(51)63(84)69-44-34-53(60(81)71-50-26-16-21-40-19-12-14-23-46(40)50)76(36-44)62(83)55(65(6,7)8)73-57(78)38(2)67-10/h11-14,17-19,22-24,27-32,37-38,44,49-50,52-55,66-67H,15-16,20-21,25-26,33-36H2,1-10H3,(H,68,79)(H,69,84)(H,70,80)(H,71,81)(H,72,77)(H,73,78)/t37-,38-,44?,49?,50?,52-,53-,54+,55+/m0/s1
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n/an/a 21n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345210
PNG
(N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...)
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)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)Nc1nccs1)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C67H84N12O9S2/c1-38(68-8)57(81)76-55(66(3,4)5)63(87)79-36-47(34-53(79)62(86)74-51-23-15-19-41-17-11-13-21-49(41)51)72-60(84)43-26-24-42(25-27-43)59(83)71-46-29-28-44-33-52(61(85)73-50-22-14-18-40-16-10-12-20-48(40)50)78(35-45(44)32-46)64(88)56(77-58(82)39(2)69-9)67(6,7)90-37-54(80)75-65-70-30-31-89-65/h10-13,16-17,20-21,24-32,38-39,47,50-53,55-56,68-69H,14-15,18-19,22-23,33-37H2,1-9H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,76,81)(H,77,82)(H,70,75,80)/t38-,39-,47-,50+,51+,52-,53-,55+,56+/m0/s1
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n/an/a 22n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345199
PNG
(US9783573, Example 49)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)n1ccc2cc(ccc12)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C65H83N11O8/c1-37(66-9)56(77)72-54(64(3,4)5)61(82)75-35-44-32-45(27-25-41(44)33-52(75)59(80)70-49-23-15-19-39-17-11-13-21-47(39)49)68-58(79)43-26-28-51-42(31-43)29-30-74(51)63(84)69-46-34-53(60(81)71-50-24-16-20-40-18-12-14-22-48(40)50)76(36-46)62(83)55(65(6,7)8)73-57(78)38(2)67-10/h11-14,17-18,21-22,25-32,37-38,46,49-50,52-55,66-67H,15-16,19-20,23-24,33-36H2,1-10H3,(H,68,79)(H,69,84)(H,70,80)(H,71,81)(H,72,77)(H,73,78)/t37-,38-,46?,49?,50?,52-,53-,54?,55+/m0/s1
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n/an/a 22n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345168
PNG
(US9783573, Example 18)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C56H78N10O7/c1-32(57-9)48(67)63-46(55(3,4)5)52(71)65-30-37-27-38(26-25-36(37)28-44(65)50(69)61-42-23-15-19-34-17-11-13-21-40(34)42)59-54(73)60-39-29-45(51(70)62-43-24-16-20-35-18-12-14-22-41(35)43)66(31-39)53(72)47(56(6,7)8)64-49(68)33(2)58-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,57-58H,15-16,19-20,23-24,28-31H2,1-10H3,(H,61,69)(H,62,70)(H,63,67)(H,64,68)(H2,59,60,73)/t32-,33-,39-,42?,43?,44-,45-,46+,47+/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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM50030280
PNG
(CHEMBL3339214 | US9783573, 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)Nc1ccc2C[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/C63H82N10O8/c1-36(64-9)54(74)70-52(62(3,4)5)60(80)72-34-43-31-44(30-29-42(43)32-50(72)58(78)68-48-23-15-19-38-17-11-13-21-46(38)48)66-56(76)40-25-27-41(28-26-40)57(77)67-45-33-51(59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)73(35-45)61(81)53(63(6,7)8)71-55(75)37(2)65-10/h11-14,17-18,21-22,25-31,36-37,45,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H,71,75)/t36-,37-,45-,48+,49+,50-,51-,52+,53+/m0/s1
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n/an/a 23n/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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345208
PNG
(US9783573, Example 58)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2CC(N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N1CCCCC1)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C69H91N11O9S/c1-41(70-8)60(82)76-58(68(3,4)5)66(88)80-39-50(37-56(80)65(87)75-54-26-18-22-44-20-12-14-24-52(44)54)73-63(85)46-29-27-45(28-30-46)62(84)72-49-32-31-47-36-55(64(86)74-53-25-17-21-43-19-11-13-23-51(43)53)79(38-48(47)35-49)67(89)59(77-61(83)42(2)71-9)69(6,7)90-40-57(81)78-33-15-10-16-34-78/h11-14,19-20,23-24,27-32,35,41-42,50,53-56,58-59,70-71H,10,15-18,21-22,25-26,33-34,36-40H2,1-9H3,(H,72,84)(H,73,85)(H,74,86)(H,75,87)(H,76,82)(H,77,83)/t41-,42-,50?,53+,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345201
PNG
(N4-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino...)
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)n1ccc2c(cccc12)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@H](C)c1ccccc1F)C(C)(C)C
Show InChI InChI=1S/C63H80FN11O8/c1-35(43-20-14-15-23-47(43)64)67-57(79)50-31-39-26-27-41(30-40(39)33-74(50)59(81)52(62(4,5)6)71-54(76)36(2)65-10)68-56(78)46-22-17-25-49-45(46)28-29-73(49)61(83)69-42-32-51(58(80)70-48-24-16-19-38-18-12-13-21-44(38)48)75(34-42)60(82)53(63(7,8)9)72-55(77)37(3)66-11/h12-15,17-18,20-23,25-30,35-37,42,48,50-53,65-66H,16,19,24,31-34H2,1-11H3,(H,67,79)(H,68,78)(H,69,83)(H,70,80)(H,71,76)(H,72,77)/t35-,36+,37+,42+,48-,50+,51+,52-,53-/m1/s1
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n/an/a 27n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345152
PNG
(US9783573, Example 2)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)Nc1ccc2CN([C@@H](Cc2c1)C(=O)NC1CCCc2ccccc12)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C63H82N10O8/c1-36(64-9)54(74)70-52(62(3,4)5)60(80)72-34-42-29-30-44(31-43(42)32-50(72)58(78)68-48-23-15-19-38-17-11-13-21-46(38)48)66-56(76)40-25-27-41(28-26-40)57(77)67-45-33-51(59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)73(35-45)61(81)53(63(6,7)8)71-55(75)37(2)65-10/h11-14,17-18,21-22,25-31,36-37,45,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,76)(H,67,77)(H,68,78)(H,69,79)(H,70,74)(H,71,75)/t36-,37-,45?,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345211
PNG
(N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...)
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)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N1CCOCC1)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C68H89N11O10S/c1-40(69-8)59(81)75-57(67(3,4)5)65(87)79-38-49(36-55(79)64(86)74-53-23-15-19-43-17-11-13-21-51(43)53)72-62(84)45-26-24-44(25-27-45)61(83)71-48-29-28-46-35-54(63(85)73-52-22-14-18-42-16-10-12-20-50(42)52)78(37-47(46)34-48)66(88)58(76-60(82)41(2)70-9)68(6,7)90-39-56(80)77-30-32-89-33-31-77/h10-13,16-17,20-21,24-29,34,40-41,49,52-55,57-58,69-70H,14-15,18-19,22-23,30-33,35-39H2,1-9H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,75,81)(H,76,82)/t40-,41-,49-,52+,53+,54-,55-,57+,58+/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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345174
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...)
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)c1cc2ccc(NC(=O)c3ccc4C[C@H](N(Cc4c3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]3CCCc4ccccc34)cc2[nH]1)C(C)(C)C
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n/an/a 33n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345182
PNG
(US9783573, Example 32)
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)=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(C)(C)C
Show InChI InChI=1S/C65H86N10O8/c1-38(66-10)57(77)71-55(64(4,5)6)62(82)74-36-46-32-48(31-30-45(46)33-53(74)60(80)69-51-24-16-20-42-18-12-14-22-49(42)51)73(40(3)76)35-41-26-28-44(29-27-41)59(79)68-47-34-54(61(81)70-52-25-17-21-43-19-13-15-23-50(43)52)75(37-47)63(83)56(65(7,8)9)72-58(78)39(2)67-11/h12-15,18-19,22-23,26-32,38-39,47,51-56,66-67H,16-17,20-21,24-25,33-37H2,1-11H3,(H,68,79)(H,69,80)(H,70,81)(H,71,77)(H,72,78)/t38-,39-,47?,51?,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345170
PNG
(US9783573, Example 20)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc2sc(NC(=O)c3ccc4C[C@H](N(Cc4c3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC3CCCc4ccccc34)nc2c1)C(C)(C)C
Show InChI InChI=1S/C64H81N11O8S/c1-35(65-9)54(76)71-52(63(3,4)5)60(82)74-33-42-29-40(26-25-39(42)31-49(74)58(80)68-46-23-15-19-37-17-11-13-21-44(37)46)57(79)73-62-70-48-30-41(27-28-51(48)84-62)56(78)67-43-32-50(59(81)69-47-24-16-20-38-18-12-14-22-45(38)47)75(34-43)61(83)53(64(6,7)8)72-55(77)36(2)66-10/h11-14,17-18,21-22,25-30,35-36,43,46-47,49-50,52-53,65-66H,15-16,19-20,23-24,31-34H2,1-10H3,(H,67,78)(H,68,80)(H,69,81)(H,71,76)(H,72,77)(H,70,73,79)/t35-,36-,43-,46?,47?,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345180
PNG
(US9783573, Example 30)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CO[C@@H]2CCN([C@@H](C2)C(=O)NC2CCCc3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C59H83N9O8/c1-35(60-9)51(69)65-49(58(3,4)5)56(74)67-30-29-42(32-48(67)55(73)64-46-24-16-20-39-18-12-14-22-44(39)46)76-34-37-25-27-40(28-26-37)53(71)62-41-31-47(54(72)63-45-23-15-19-38-17-11-13-21-43(38)45)68(33-41)57(75)50(59(6,7)8)66-52(70)36(2)61-10/h11-14,17-18,21-22,25-28,35-36,41-42,45-50,60-61H,15-16,19-20,23-24,29-34H2,1-10H3,(H,62,71)(H,63,72)(H,64,73)(H,65,69)(H,66,70)/t35-,36-,41?,42+,45?,46?,47-,48-,49+,50+/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345202
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)pro...)
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)OCc1cccc(c1)C(=O)Nc1ccc2C[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/C63H83N9O8/c1-37(64-9)55(73)69-53(62(3,4)5)60(78)71-34-44-31-45(29-28-42(44)32-51(71)58(76)67-49-26-16-21-40-19-11-13-24-47(40)49)66-57(75)43-23-15-18-39(30-43)36-80-46-33-52(59(77)68-50-27-17-22-41-20-12-14-25-48(41)50)72(35-46)61(79)54(63(6,7)8)70-56(74)38(2)65-10/h11-15,18-20,23-25,28-31,37-38,46,49-54,64-65H,16-17,21-22,26-27,32-36H2,1-10H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t37-,38-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345210
PNG
(N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...)
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)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)Nc1nccs1)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C67H84N12O9S2/c1-38(68-8)57(81)76-55(66(3,4)5)63(87)79-36-47(34-53(79)62(86)74-51-23-15-19-41-17-11-13-21-49(41)51)72-60(84)43-26-24-42(25-27-43)59(83)71-46-29-28-44-33-52(61(85)73-50-22-14-18-40-16-10-12-20-48(40)50)78(35-45(44)32-46)64(88)56(77-58(82)39(2)69-9)67(6,7)90-37-54(80)75-65-70-30-31-89-65/h10-13,16-17,20-21,24-32,38-39,47,50-53,55-56,68-69H,14-15,18-19,22-23,33-37H2,1-9H3,(H,71,83)(H,72,84)(H,73,85)(H,74,86)(H,76,81)(H,77,82)(H,70,75,80)/t38-,39-,47-,50+,51+,52-,53-,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM50030278
PNG
(CHEMBL3339215 | US9783573, Example 38)
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(COc2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)cc1)C(C)(C)C
Show InChI InChI=1S/C63H83N9O8/c1-37(64-9)55(73)69-53(62(3,4)5)60(78)71-34-44-31-46(30-29-43(44)32-51(71)58(76)67-49-23-15-19-40-17-11-13-21-47(40)49)80-36-39-25-27-42(28-26-39)57(75)66-45-33-52(59(77)68-50-24-16-20-41-18-12-14-22-48(41)50)72(35-45)61(79)54(63(6,7)8)70-56(74)38(2)65-10/h11-14,17-18,21-22,25-31,37-38,45,49-54,64-65H,15-16,19-20,23-24,32-36H2,1-10H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t37-,38-,45-,49+,50+,51-,52-,53+,54+/m0/s1
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US Patent
n/an/a 45n/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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345199
PNG
(US9783573, Example 49)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)n1ccc2cc(ccc12)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)C(NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C65H83N11O8/c1-37(66-9)56(77)72-54(64(3,4)5)61(82)75-35-44-32-45(27-25-41(44)33-52(75)59(80)70-49-23-15-19-39-17-11-13-21-47(39)49)68-58(79)43-26-28-51-42(31-43)29-30-74(51)63(84)69-46-34-53(60(81)71-50-24-16-20-40-18-12-14-22-48(40)50)76(36-46)62(83)55(65(6,7)8)73-57(78)38(2)67-10/h11-14,17-18,21-22,25-32,37-38,46,49-50,52-55,66-67H,15-16,19-20,23-24,33-36H2,1-10H3,(H,68,79)(H,69,84)(H,70,80)(H,71,81)(H,72,77)(H,73,78)/t37-,38-,46?,49?,50?,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345200
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)pro...)
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)OCc1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@H](C)c1ccccc1F)C(C)(C)C
Show InChI InChI=1S/C61H80FN9O8/c1-35(45-19-14-15-21-47(45)62)65-56(75)49-30-41-27-28-43(29-42(41)32-70(49)58(77)51(60(4,5)6)68-53(72)36(2)63-10)66-55(74)40-25-23-38(24-26-40)34-79-44-31-50(57(76)67-48-22-16-18-39-17-12-13-20-46(39)48)71(33-44)59(78)52(61(7,8)9)69-54(73)37(3)64-11/h12-15,17,19-21,23-29,35-37,44,48-52,63-64H,16,18,22,30-34H2,1-11H3,(H,65,75)(H,66,74)(H,67,76)(H,68,72)(H,69,73)/t35-,36+,37+,44+,48-,49+,50+,51-,52-/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345154
PNG
(N-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)...)
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)N(C(=O)C1(CC1)C(N)=O)c1ccc2C[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/C60H82N10O8/c1-34(62-9)50(71)66-48(58(3,4)5)54(75)68-32-39-29-40(26-25-38(39)30-46(68)52(73)64-44-23-15-19-36-17-11-13-21-42(36)44)70(57(78)60(27-28-60)56(61)77)41-31-47(53(74)65-45-24-16-20-37-18-12-14-22-43(37)45)69(33-41)55(76)49(59(6,7)8)67-51(72)35(2)63-10/h11-14,17-18,21-22,25-26,29,34-35,41,44-49,62-63H,15-16,19-20,23-24,27-28,30-33H2,1-10H3,(H2,61,77)(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t34-,35-,41-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345201
PNG
(N4-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino...)
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)n1ccc2c(cccc12)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@H](C)c1ccccc1F)C(C)(C)C
Show InChI InChI=1S/C63H80FN11O8/c1-35(43-20-14-15-23-47(43)64)67-57(79)50-31-39-26-27-41(30-40(39)33-74(50)59(81)52(62(4,5)6)71-54(76)36(2)65-10)68-56(78)46-22-17-25-49-45(46)28-29-73(49)61(83)69-42-32-51(58(80)70-48-24-16-19-38-18-12-13-21-44(38)48)75(34-42)60(82)53(63(7,8)9)72-55(77)37(3)66-11/h12-15,17-18,20-23,25-30,35-37,42,48,50-53,65-66H,16,19,24,31-34H2,1-11H3,(H,67,79)(H,68,78)(H,69,83)(H,70,80)(H,71,76)(H,72,77)/t35-,36+,37+,42+,48-,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345167
PNG
(US9783573, Example 17)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)C(F)(F)C(F)(F)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C59H78F4N10O8/c1-32(64-9)48(74)70-46(56(3,4)5)52(78)72-30-37-27-38(26-25-36(37)28-44(72)50(76)68-42-23-15-19-34-17-11-13-21-40(34)42)66-54(80)58(60,61)59(62,63)55(81)67-39-29-45(51(77)69-43-24-16-20-35-18-12-14-22-41(35)43)73(31-39)53(79)47(57(6,7)8)71-49(75)33(2)65-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,64-65H,15-16,19-20,23-24,28-31H2,1-10H3,(H,66,80)(H,67,81)(H,68,76)(H,69,77)(H,70,74)(H,71,75)/t32-,33-,39-,42?,43?,44-,45-,46+,47+/m0/s1
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n/an/a 56n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345176
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...)
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)c1cn2ncnc(NC(=O)c3ccc4C[C@H](N(Cc4c3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]3CCCc4ccccc34)c2c1C)C(C)(C)C
Show InChI InChI=1S/C64H83N13O8/c1-35-46(58(81)69-43-30-50(60(83)71-48-25-17-21-39-19-13-15-23-45(39)48)76(32-43)62(85)53(64(7,8)9)73-56(79)37(3)66-11)33-77-51(35)54(67-34-68-77)74-57(80)41-27-26-40-29-49(59(82)70-47-24-16-20-38-18-12-14-22-44(38)47)75(31-42(40)28-41)61(84)52(63(4,5)6)72-55(78)36(2)65-10/h12-15,18-19,22-23,26-28,33-34,36-37,43,47-50,52-53,65-66H,16-17,20-21,24-25,29-32H2,1-11H3,(H,69,81)(H,70,82)(H,71,83)(H,72,78)(H,73,79)(H,67,68,74,80)/t36-,37-,43-,47+,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345158
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)pro...)
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(CCC(=O)Nc2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)cc1)C(C)(C)C
Show InChI InChI=1S/C65H86N10O8/c1-38(66-9)57(77)72-55(64(3,4)5)62(82)74-36-45-33-46(31-30-44(45)34-52(74)60(80)70-50-23-15-19-41-17-11-13-21-48(41)50)68-54(76)32-27-40-25-28-43(29-26-40)59(79)69-47-35-53(61(81)71-51-24-16-20-42-18-12-14-22-49(42)51)75(37-47)63(83)56(65(6,7)8)73-58(78)39(2)67-10/h11-14,17-18,21-22,25-26,28-31,33,38-39,47,50-53,55-56,66-67H,15-16,19-20,23-24,27,32,34-37H2,1-10H3,(H,68,76)(H,69,79)(H,70,80)(H,71,81)(H,72,77)(H,73,78)/t38-,39-,47-,50+,51+,52-,53-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM50071850
PNG
(CHEMBL3410808 | US9783573, Example 3)
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)CCCC(=O)Nc1ccc2C[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/C60H84N10O8/c1-35(61-9)53(73)67-51(59(3,4)5)57(77)69-33-40-30-41(29-28-39(40)31-47(69)55(75)65-45-24-15-20-37-18-11-13-22-43(37)45)63-49(71)26-17-27-50(72)64-42-32-48(56(76)66-46-25-16-21-38-19-12-14-23-44(38)46)70(34-42)58(78)52(60(6,7)8)68-54(74)36(2)62-10/h11-14,18-19,22-23,28-30,35-36,42,45-48,51-52,61-62H,15-17,20-21,24-27,31-34H2,1-10H3,(H,63,71)(H,64,72)(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t35-,36-,42-,45+,46+,47-,48-,51+,52+/m0/s1
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n/an/a 58n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345212
PNG
(N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...)
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)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N(C)Cc1cccc(F)c1)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C72H90FN11O9S/c1-42(74-8)63(86)80-61(71(3,4)5)69(92)84-40-53(37-59(84)68(91)79-57-27-17-22-46-20-12-14-25-55(46)57)77-66(89)48-30-28-47(29-31-48)65(88)76-52-33-32-49-36-58(67(90)78-56-26-16-21-45-19-11-13-24-54(45)56)83(39-50(49)35-52)70(93)62(81-64(87)43(2)75-9)72(6,7)94-41-60(85)82(10)38-44-18-15-23-51(73)34-44/h11-15,18-20,23-25,28-35,42-43,53,56-59,61-62,74-75H,16-17,21-22,26-27,36-41H2,1-10H3,(H,76,88)(H,77,89)(H,78,90)(H,79,91)(H,80,86)(H,81,87)/t42-,43-,53-,56+,57+,58-,59-,61+,62+/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345151
PNG
(US9783573, Example 1)
Show SMILES CN[C@@H](C)C(=C)N[C@H](C(=O)C1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)CCC(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C61H85N9O7/c1-35(62-10)36(2)64-54(60(4,5)6)53(73)46-32-43(33-47(46)57(75)67-48-24-16-20-38-18-12-14-22-44(38)48)66-52(72)29-28-51(71)65-42-27-26-40-31-50(58(76)68-49-25-17-21-39-19-13-15-23-45(39)49)70(34-41(40)30-42)59(77)55(61(7,8)9)69-56(74)37(3)63-11/h12-15,18-19,22-23,26-27,30,35,37,43,46-50,54-55,62-64H,2,16-17,20-21,24-25,28-29,31-34H2,1,3-11H3,(H,65,71)(H,66,72)(H,67,75)(H,68,76)(H,69,74)/t35-,37-,43?,46?,47+,48?,49?,50-,54+,55+/m0/s1
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n/an/a 61n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345179
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...)
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)C(C)(C)NC(=O)c1ccc2C[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/C60H84N10O8/c1-34(61-11)50(71)66-48(58(3,4)5)55(76)69-32-40-29-39(28-27-38(40)30-46(69)53(74)64-44-25-17-21-36-19-13-15-23-42(36)44)52(73)68-60(9,10)57(78)63-41-31-47(54(75)65-45-26-18-22-37-20-14-16-24-43(37)45)70(33-41)56(77)49(59(6,7)8)67-51(72)35(2)62-12/h13-16,19-20,23-24,27-29,34-35,41,44-49,61-62H,17-18,21-22,25-26,30-33H2,1-12H3,(H,63,78)(H,64,74)(H,65,75)(H,66,71)(H,67,72)(H,68,73)/t34-,35-,41-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345191
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)pro...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(COc2ccc3CN([C@@H](Cc3c2)C(=O)NC2CCCc3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C63H83N9O8/c1-37(64-9)55(73)69-53(62(3,4)5)60(78)71-34-43-29-30-46(31-44(43)32-51(71)58(76)67-49-23-15-19-40-17-11-13-21-47(40)49)80-36-39-25-27-42(28-26-39)57(75)66-45-33-52(59(77)68-50-24-16-20-41-18-12-14-22-48(41)50)72(35-45)61(79)54(63(6,7)8)70-56(74)38(2)65-10/h11-14,17-18,21-22,25-31,37-38,45,49-54,64-65H,15-16,19-20,23-24,32-36H2,1-10H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t37-,38-,45-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345159
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)pro...)
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)CCc1ccc(cc1)C(=O)Nc1ccc2C[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/C65H86N10O8/c1-38(66-9)57(77)72-55(64(3,4)5)62(82)74-36-45-33-46(31-30-44(45)34-52(74)60(80)70-50-23-15-19-41-17-11-13-21-48(41)50)69-59(79)43-28-25-40(26-29-43)27-32-54(76)68-47-35-53(61(81)71-51-24-16-20-42-18-12-14-22-49(42)51)75(37-47)63(83)56(65(6,7)8)73-58(78)39(2)67-10/h11-14,17-18,21-22,25-26,28-31,33,38-39,47,50-53,55-56,66-67H,15-16,19-20,23-24,27,32,34-37H2,1-10H3,(H,68,76)(H,69,79)(H,70,80)(H,71,81)(H,72,77)(H,73,78)/t38-,39-,47-,50+,51+,52-,53-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345189
PNG
(((S)-7-((4-(((3S,5S)-1-((S)-3,3- Dimethyl-2-((S)-2...)
Show SMILES CCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCc3ccc(cc3)C(=O)NC3C[C@H](N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC3CCCc4ccccc34)ccc2C[C@H]1C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C64H85N9O8/c1-11-66-39(3)57(75)71-54(63(4,5)6)61(79)72-35-45-32-47(31-30-44(45)33-52(72)59(77)68-50-24-16-20-41-18-12-14-22-48(41)50)81-37-40-26-28-43(29-27-40)58(76)67-46-34-53(60(78)69-51-25-17-21-42-19-13-15-23-49(42)51)73(36-46)62(80)55(64(7,8)9)70-56(74)38(2)65-10/h12-15,18-19,22-23,26-32,38-39,46,50-55,65-66H,11,16-17,20-21,24-25,33-37H2,1-10H3,(H,67,76)(H,68,77)(H,69,78)(H,70,74)(H,71,75)/t38-,39-,46?,50?,51?,52-,53-,54+,55+/m0/s1
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n/an/a 65n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345183
PNG
(US9783573, Example 33)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CNc2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)c(Cl)c1)C(C)(C)C
Show InChI InChI=1S/C63H83ClN10O7/c1-36(65-9)55(75)71-53(62(3,4)5)60(80)73-34-43-29-44(28-27-40(43)31-51(73)58(78)69-49-23-15-19-38-17-11-13-21-46(38)49)67-33-42-26-25-41(30-48(42)64)57(77)68-45-32-52(59(79)70-50-24-16-20-39-18-12-14-22-47(39)50)74(35-45)61(81)54(63(6,7)8)72-56(76)37(2)66-10/h11-14,17-18,21-22,25-30,36-37,45,49-54,65-67H,15-16,19-20,23-24,31-35H2,1-10H3,(H,68,77)(H,69,78)(H,70,79)(H,71,75)(H,72,76)/t36-,37-,45?,49?,50?,51-,52-,53+,54+/m0/s1
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n/an/a 66n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345197
PNG
(US9783573, Example 47)
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)OCc1ccc(cc1)C(=O)Nc1ccc2C[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/C63H83N9O8/c1-37(64-9)55(73)69-53(62(3,4)5)60(78)71-34-44-31-45(30-29-43(44)32-51(71)58(76)67-49-23-15-19-40-17-11-13-21-47(40)49)66-57(75)42-27-25-39(26-28-42)36-80-46-33-52(59(77)68-50-24-16-20-41-18-12-14-22-48(41)50)72(35-46)61(79)54(63(6,7)8)70-56(74)38(2)65-10/h11-14,17-18,21-22,25-31,37-38,46,49-54,64-65H,15-16,19-20,23-24,32-36H2,1-10H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t37-,38-,46-,49+,50+,51-,52-,53+,54+/m0/s1
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n/an/a 67n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345196
PNG
(US9783573, Example 46)
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)Oc1ccc2C[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/C63H81N9O9/c1-36(64-9)54(73)69-52(62(3,4)5)59(78)71-34-43-31-45(30-29-42(43)32-50(71)57(76)67-48-23-15-19-38-17-11-13-21-46(38)48)81-61(80)41-27-25-40(26-28-41)56(75)66-44-33-51(58(77)68-49-24-16-20-39-18-12-14-22-47(39)49)72(35-44)60(79)53(63(6,7)8)70-55(74)37(2)65-10/h11-14,17-18,21-22,25-31,36-37,44,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t36-,37-,44-,48+,49+,50-,51-,52+,53+/m0/s1
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n/an/a 69n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345155
PNG
(N-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)...)
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)N(C(=O)C1(CCC1)C(N)=O)c1ccc2C[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/C61H84N10O8/c1-35(63-9)51(72)67-49(59(3,4)5)55(76)69-33-40-30-41(27-26-39(40)31-47(69)53(74)65-45-24-15-20-37-18-11-13-22-43(37)45)71(58(79)61(57(62)78)28-17-29-61)42-32-48(54(75)66-46-25-16-21-38-19-12-14-23-44(38)46)70(34-42)56(77)50(60(6,7)8)68-52(73)36(2)64-10/h11-14,18-19,22-23,26-27,30,35-36,42,45-50,63-64H,15-17,20-21,24-25,28-29,31-34H2,1-10H3,(H2,62,78)(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t35-,36-,42-,45+,46+,47-,48-,49+,50+/m0/s1
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n/an/a 69n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345181
PNG
(US9783573, Example 31)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CNc2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(C)(C)C
Show InChI InChI=1S/C63H84N10O7/c1-37(64-9)55(74)70-53(62(3,4)5)60(79)72-35-44-31-45(30-29-43(44)32-51(72)58(77)68-49-23-15-19-40-17-11-13-21-47(40)49)66-34-39-25-27-42(28-26-39)57(76)67-46-33-52(59(78)69-50-24-16-20-41-18-12-14-22-48(41)50)73(36-46)61(80)54(63(6,7)8)71-56(75)38(2)65-10/h11-14,17-18,21-22,25-31,37-38,46,49-54,64-66H,15-16,19-20,23-24,32-36H2,1-10H3,(H,67,76)(H,68,77)(H,69,78)(H,70,74)(H,71,75)/t37-,38-,46?,49?,50?,51-,52-,53+,54+/m0/s1
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n/an/a 71n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM50071850
PNG
(CHEMBL3410808 | US9783573, Example 3)
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)CCCC(=O)Nc1ccc2C[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/C60H84N10O8/c1-35(61-9)53(73)67-51(59(3,4)5)57(77)69-33-40-30-41(29-28-39(40)31-47(69)55(75)65-45-24-15-20-37-18-11-13-22-43(37)45)63-49(71)26-17-27-50(72)64-42-32-48(56(76)66-46-25-16-21-38-19-12-14-23-44(38)46)70(34-42)58(78)52(60(6,7)8)68-54(74)36(2)62-10/h11-14,18-19,22-23,28-30,35-36,42,45-48,51-52,61-62H,15-17,20-21,24-27,31-34H2,1-10H3,(H,63,71)(H,64,72)(H,65,75)(H,66,76)(H,67,73)(H,68,74)/t35-,36-,42-,45+,46+,47-,48-,51+,52+/m0/s1
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n/an/a 72n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345177
PNG
(US9783573, Example 27)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(C)(C)C
Show InChI InChI=1S/C63H82N10O8/c1-36(64-9)54(74)70-52(62(3,4)5)60(80)72-34-43-31-42(26-25-41(43)32-50(72)58(78)68-48-23-15-19-38-17-11-13-21-46(38)48)57(77)66-44-29-27-40(28-30-44)56(76)67-45-33-51(59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)73(35-45)61(81)53(63(6,7)8)71-55(75)37(2)65-10/h11-14,17-18,21-22,25-31,36-37,45,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,77)(H,67,76)(H,68,78)(H,69,79)(H,70,74)(H,71,75)/t36-,37-,45?,48?,49?,50-,51-,52+,53+/m0/s1
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n/an/a 73n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345212
PNG
(N1-((3S,5S)-1-((S)-3,3-Dimethyl-2-((S)-2- (methyla...)
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)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCC(=O)N(C)Cc1cccc(F)c1)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C72H90FN11O9S/c1-42(74-8)63(86)80-61(71(3,4)5)69(92)84-40-53(37-59(84)68(91)79-57-27-17-22-46-20-12-14-25-55(46)57)77-66(89)48-30-28-47(29-31-48)65(88)76-52-33-32-49-36-58(67(90)78-56-26-16-21-45-19-11-13-24-54(45)56)83(39-50(49)35-52)70(93)62(81-64(87)43(2)75-9)72(6,7)94-41-60(85)82(10)38-44-18-15-23-51(73)34-44/h11-15,18-20,23-25,28-35,42-43,53,56-59,61-62,74-75H,16-17,21-22,26-27,36-41H2,1-10H3,(H,76,88)(H,77,89)(H,78,90)(H,79,91)(H,80,86)(H,81,87)/t42-,43-,53-,56+,57+,58-,59-,61+,62+/m0/s1
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n/an/a 73n/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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345204
PNG
(N4-((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)n1ccc2c(cccc12)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C65H83N11O8/c1-37(66-9)56(77)72-54(64(3,4)5)61(82)75-35-42-32-43(29-28-41(42)33-52(75)59(80)70-49-25-15-20-39-18-11-13-22-45(39)49)68-58(79)48-24-17-27-51-47(48)30-31-74(51)63(84)69-44-34-53(60(81)71-50-26-16-21-40-19-12-14-23-46(40)50)76(36-44)62(83)55(65(6,7)8)73-57(78)38(2)67-10/h11-14,17-19,22-24,27-32,37-38,44,49-50,52-55,66-67H,15-16,20-21,25-26,33-36H2,1-10H3,(H,68,79)(H,69,84)(H,70,80)(H,71,81)(H,72,77)(H,73,78)/t37-,38-,44?,49?,50?,52-,53-,54+,55+/m0/s1
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n/an/a 76n/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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345169
PNG
(US9783573, Example 19)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)CNc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C57H80N10O7/c1-33(58-9)50(69)64-48(56(3,4)5)54(73)66-31-38-27-39(26-25-37(38)28-45(66)52(71)62-43-23-15-19-35-17-11-13-21-41(35)43)60-30-47(68)61-40-29-46(53(72)63-44-24-16-20-36-18-12-14-22-42(36)44)67(32-40)55(74)49(57(6,7)8)65-51(70)34(2)59-10/h11-14,17-18,21-22,25-27,33-34,40,43-46,48-49,58-60H,15-16,19-20,23-24,28-32H2,1-10H3,(H,61,68)(H,62,71)(H,63,72)(H,64,69)(H,65,70)/t33-,34-,40-,43?,44?,45-,46-,48+,49+/m0/s1
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n/an/a 81n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345157
PNG
(N2-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino...)
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)C1CC2(C1)CC(C2)C(=O)Nc1ccc2C[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/C64H88N10O8/c1-36(65-9)54(75)71-52(62(3,4)5)60(81)73-34-41-27-44(26-25-40(41)28-50(73)58(79)69-48-23-15-19-38-17-11-13-21-46(38)48)67-56(77)42-30-64(31-42)32-43(33-64)57(78)68-45-29-51(59(80)70-49-24-16-20-39-18-12-14-22-47(39)49)74(35-45)61(82)53(63(6,7)8)72-55(76)37(2)66-10/h11-14,17-18,21-22,25-27,36-37,42-43,45,48-53,65-66H,15-16,19-20,23-24,28-35H2,1-10H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76)/t36-,37-,42?,43?,45-,48+,49+,50-,51-,52+,53+,64?/m0/s1
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n/an/a 83n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM50030273
PNG
(CHEMBL3339217 | US9783573, Example 45)
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(CCc2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)cc1)C(C)(C)C
Show InChI InChI=1S/C64H85N9O7/c1-38(65-9)56(74)70-54(63(3,4)5)61(79)72-36-46-33-41(29-32-45(46)34-52(72)59(77)68-50-23-15-19-42-17-11-13-21-48(42)50)26-25-40-27-30-44(31-28-40)58(76)67-47-35-53(60(78)69-51-24-16-20-43-18-12-14-22-49(43)51)73(37-47)62(80)55(64(6,7)8)71-57(75)39(2)66-10/h11-14,17-18,21-22,27-33,38-39,47,50-55,65-66H,15-16,19-20,23-26,34-37H2,1-10H3,(H,67,76)(H,68,77)(H,69,78)(H,70,74)(H,71,75)/t38-,39-,47-,50+,51+,52-,53-,54+,55+/m0/s1
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n/an/a 89n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345189
PNG
(((S)-7-((4-(((3S,5S)-1-((S)-3,3- Dimethyl-2-((S)-2...)
Show SMILES CCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(OCc3ccc(cc3)C(=O)NC3C[C@H](N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC3CCCc4ccccc34)ccc2C[C@H]1C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C64H85N9O8/c1-11-66-39(3)57(75)71-54(63(4,5)6)61(79)72-35-45-32-47(31-30-44(45)33-52(72)59(77)68-50-24-16-20-41-18-12-14-22-48(41)50)81-37-40-26-28-43(29-27-40)58(76)67-46-34-53(60(78)69-51-25-17-21-42-19-13-15-23-49(42)51)73(36-46)62(80)55(64(7,8)9)70-56(74)38(2)65-10/h12-15,18-19,22-23,26-32,38-39,46,50-55,65-66H,11,16-17,20-21,24-25,33-37H2,1-10H3,(H,67,76)(H,68,77)(H,69,78)(H,70,74)(H,71,75)/t38-,39-,46?,50?,51?,52-,53-,54+,55+/m0/s1
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n/an/a 89n/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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345198
PNG
(US9783573, Example 48)
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)OCc1ccc(cc1)C(=O)Oc1ccc2C[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/C63H82N8O9/c1-37(64-9)55(72)68-53(62(3,4)5)59(76)70-34-44-31-45(30-29-43(44)32-51(70)57(74)66-49-23-15-19-40-17-11-13-21-47(40)49)80-61(78)42-27-25-39(26-28-42)36-79-46-33-52(58(75)67-50-24-16-20-41-18-12-14-22-48(41)50)71(35-46)60(77)54(63(6,7)8)69-56(73)38(2)65-10/h11-14,17-18,21-22,25-31,37-38,46,49-54,64-65H,15-16,19-20,23-24,32-36H2,1-10H3,(H,66,74)(H,67,75)(H,68,72)(H,69,73)/t37-,38-,46-,49+,50+,51-,52-,53+,54+/m0/s1
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n/an/a 92n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345174
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...)
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)c1cc2ccc(NC(=O)c3ccc4C[C@H](N(Cc4c3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]3CCCc4ccccc34)cc2[nH]1)C(C)(C)C
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n/an/a 93n/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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345151
PNG
(US9783573, Example 1)
Show SMILES CN[C@@H](C)C(=C)N[C@H](C(=O)C1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)CCC(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C61H85N9O7/c1-35(62-10)36(2)64-54(60(4,5)6)53(73)46-32-43(33-47(46)57(75)67-48-24-16-20-38-18-12-14-22-44(38)48)66-52(72)29-28-51(71)65-42-27-26-40-31-50(58(76)68-49-25-17-21-39-19-13-15-23-45(39)49)70(34-41(40)30-42)59(77)55(61(7,8)9)69-56(74)37(3)63-11/h12-15,18-19,22-23,26-27,30,35,37,43,46-50,54-55,62-64H,2,16-17,20-21,24-25,28-29,31-34H2,1,3-11H3,(H,65,71)(H,66,72)(H,67,75)(H,68,76)(H,69,74)/t35-,37-,43?,46?,47+,48?,49?,50-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345178
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...)
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)C1(CC1)NC(=O)c1ccc2C[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/C60H82N10O8/c1-34(61-9)50(71)66-48(58(3,4)5)55(76)69-32-40-29-39(26-25-38(40)30-46(69)53(74)64-44-23-15-19-36-17-11-13-21-42(36)44)52(73)68-60(27-28-60)57(78)63-41-31-47(54(75)65-45-24-16-20-37-18-12-14-22-43(37)45)70(33-41)56(77)49(59(6,7)8)67-51(72)35(2)62-10/h11-14,17-18,21-22,25-26,29,34-35,41,44-49,61-62H,15-16,19-20,23-24,27-28,30-33H2,1-10H3,(H,63,78)(H,64,74)(H,65,75)(H,66,71)(H,67,72)(H,68,73)/t34-,35-,41-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345158
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)pro...)
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(CCC(=O)Nc2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)cc1)C(C)(C)C
Show InChI InChI=1S/C65H86N10O8/c1-38(66-9)57(77)72-55(64(3,4)5)62(82)74-36-45-33-46(31-30-44(45)34-52(74)60(80)70-50-23-15-19-41-17-11-13-21-48(41)50)68-54(76)32-27-40-25-28-43(29-26-40)59(79)69-47-35-53(61(81)71-51-24-16-20-42-18-12-14-22-49(42)51)75(37-47)63(83)56(65(6,7)8)73-58(78)39(2)67-10/h11-14,17-18,21-22,25-26,28-31,33,38-39,47,50-53,55-56,66-67H,15-16,19-20,23-24,27,32,34-37H2,1-10H3,(H,68,76)(H,69,79)(H,70,80)(H,71,81)(H,72,77)(H,73,78)/t38-,39-,47-,50+,51+,52-,53-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345155
PNG
(N-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)...)
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)N(C(=O)C1(CCC1)C(N)=O)c1ccc2C[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/C61H84N10O8/c1-35(63-9)51(72)67-49(59(3,4)5)55(76)69-33-40-30-41(27-26-39(40)31-47(69)53(74)65-45-24-15-20-37-18-11-13-22-43(37)45)71(58(79)61(57(62)78)28-17-29-61)42-32-48(54(75)66-46-25-16-21-38-19-12-14-23-44(38)46)70(34-42)56(77)50(60(6,7)8)68-52(73)36(2)64-10/h11-14,18-19,22-23,26-27,30,35-36,42,45-50,63-64H,15-17,20-21,24-25,28-29,31-34H2,1-10H3,(H2,62,78)(H,65,74)(H,66,75)(H,67,72)(H,68,73)/t35-,36-,42-,45+,46+,47-,48-,49+,50+/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345180
PNG
(US9783573, Example 30)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CO[C@@H]2CCN([C@@H](C2)C(=O)NC2CCCc3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C59H83N9O8/c1-35(60-9)51(69)65-49(58(3,4)5)56(74)67-30-29-42(32-48(67)55(73)64-46-24-16-20-39-18-12-14-22-44(39)46)76-34-37-25-27-40(28-26-37)53(71)62-41-31-47(54(72)63-45-23-15-19-38-17-11-13-21-43(38)45)68(33-41)57(75)50(59(6,7)8)66-52(70)36(2)61-10/h11-14,17-18,21-22,25-28,35-36,41-42,45-50,60-61H,15-16,19-20,23-24,29-34H2,1-10H3,(H,62,71)(H,63,72)(H,64,73)(H,65,69)(H,66,70)/t35-,36-,41?,42+,45?,46?,47-,48-,49+,50+/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345182
PNG
(US9783573, Example 32)
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)=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(C)(C)C
Show InChI InChI=1S/C65H86N10O8/c1-38(66-10)57(77)71-55(64(4,5)6)62(82)74-36-46-32-48(31-30-45(46)33-53(74)60(80)69-51-24-16-20-42-18-12-14-22-49(42)51)73(40(3)76)35-41-26-28-44(29-27-41)59(79)68-47-34-54(61(81)70-52-25-17-21-43-19-13-15-23-50(43)52)75(37-47)63(83)56(65(7,8)9)72-58(78)39(2)67-11/h12-15,18-19,22-23,26-32,38-39,47,51-56,66-67H,16-17,20-21,24-25,33-37H2,1-11H3,(H,68,79)(H,69,80)(H,70,81)(H,71,77)(H,72,78)/t38-,39-,47?,51?,52?,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345167
PNG
(US9783573, Example 17)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)C(F)(F)C(F)(F)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C59H78F4N10O8/c1-32(64-9)48(74)70-46(56(3,4)5)52(78)72-30-37-27-38(26-25-36(37)28-44(72)50(76)68-42-23-15-19-34-17-11-13-21-40(34)42)66-54(80)58(60,61)59(62,63)55(81)67-39-29-45(51(77)69-43-24-16-20-35-18-12-14-22-41(35)43)73(31-39)53(79)47(57(6,7)8)71-49(75)33(2)65-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,64-65H,15-16,19-20,23-24,28-31H2,1-10H3,(H,66,80)(H,67,81)(H,68,76)(H,69,77)(H,70,74)(H,71,75)/t32-,33-,39-,42?,43?,44-,45-,46+,47+/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345187
PNG
((2S,3R)-N1-((3S,5S)-5-((S)-3,3- dimethyl-2-((S)-2-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)[C@@H]1CC(CN1C(=O)NC1CCCc2ccccc12)NC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C65H88F6N10O8/c1-36(72-9)55(83)78-53(62(3,4)5)52(82)50-33-43(35-81(50)61(89)77-49-24-16-20-39-18-12-14-22-45(39)49)75-58(86)47(28-30-65(69,70)71)46(27-29-64(66,67)68)57(85)74-42-26-25-40-32-51(59(87)76-48-23-15-19-38-17-11-13-21-44(38)48)80(34-41(40)31-42)60(88)54(63(6,7)8)79-56(84)37(2)73-10/h11-14,17-18,21-22,25-26,31,36-37,43,46-51,53-54,72-73H,15-16,19-20,23-24,27-30,32-35H2,1-10H3,(H,74,85)(H,75,86)(H,76,87)(H,77,89)(H,78,83)(H,79,84)/t36-,37-,43?,46+,47-,48?,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345165
PNG
(N1-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino...)
Show SMILES CC[C@H](NC)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(cc3)C(=O)N[C@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC3CCCc4ccccc34)ccc2C[C@H]1C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C64H84N10O8/c1-11-48(66-10)58(78)72-54(64(6,7)8)61(81)73-35-43-32-44(31-30-42(43)33-51(73)59(79)69-49-24-16-20-38-18-12-14-22-46(38)49)67-56(76)40-26-28-41(29-27-40)57(77)68-45-34-52(60(80)70-50-25-17-21-39-19-13-15-23-47(39)50)74(36-45)62(82)53(63(3,4)5)71-55(75)37(2)65-9/h12-15,18-19,22-23,26-32,37,45,48-54,65-66H,11,16-17,20-21,24-25,33-36H2,1-10H3,(H,67,76)(H,68,77)(H,69,79)(H,70,80)(H,71,75)(H,72,78)/t37-,45-,48-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345157
PNG
(N2-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino...)
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)C1CC2(C1)CC(C2)C(=O)Nc1ccc2C[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/C64H88N10O8/c1-36(65-9)54(75)71-52(62(3,4)5)60(81)73-34-41-27-44(26-25-40(41)28-50(73)58(79)69-48-23-15-19-38-17-11-13-21-46(38)48)67-56(77)42-30-64(31-42)32-43(33-64)57(78)68-45-29-51(59(80)70-49-24-16-20-39-18-12-14-22-47(39)49)74(35-45)61(82)53(63(6,7)8)72-55(76)37(2)66-10/h11-14,17-18,21-22,25-27,36-37,42-43,45,48-53,65-66H,15-16,19-20,23-24,28-35H2,1-10H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76)/t36-,37-,42?,43?,45-,48+,49+,50-,51-,52+,53+,64?/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345177
PNG
(US9783573, Example 27)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(NC(=O)c2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(C)(C)C
Show InChI InChI=1S/C63H82N10O8/c1-36(64-9)54(74)70-52(62(3,4)5)60(80)72-34-43-31-42(26-25-41(43)32-50(72)58(78)68-48-23-15-19-38-17-11-13-21-46(38)48)57(77)66-44-29-27-40(28-30-44)56(76)67-45-33-51(59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)73(35-45)61(81)53(63(6,7)8)71-55(75)37(2)65-10/h11-14,17-18,21-22,25-31,36-37,45,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,77)(H,67,76)(H,68,78)(H,69,79)(H,70,74)(H,71,75)/t36-,37-,45?,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345166
PNG
(US9783573, Example 16)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C60H78F6N10O8/c1-32(67-9)48(77)73-46(56(3,4)5)52(81)75-30-37-27-38(26-25-36(37)28-44(75)50(79)71-42-23-15-19-34-17-11-13-21-40(34)42)69-54(83)58(61,62)60(65,66)59(63,64)55(84)70-39-29-45(51(80)72-43-24-16-20-35-18-12-14-22-41(35)43)76(31-39)53(82)47(57(6,7)8)74-49(78)33(2)68-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,67-68H,15-16,19-20,23-24,28-31H2,1-10H3,(H,69,83)(H,70,84)(H,71,79)(H,72,80)(H,73,77)(H,74,78)/t32-,33-,39-,42?,43?,44-,45-,46+,47+/m0/s1
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n/an/a 120n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345162
PNG
(N1,N4-bis((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(cc3)C(=O)Nc3ccc4C[C@H](N(Cc4c3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC(C)c3ccccc3F)ccc2C[C@H]1C(=O)NC(C)c1ccccc1F)C(C)(C)C
Show InChI InChI=1S/C64H78F2N10O8/c1-35(47-17-13-15-19-49(47)65)69-59(81)51-31-41-25-27-45(29-43(41)33-75(51)61(83)53(63(5,6)7)73-55(77)37(3)67-11)71-57(79)39-21-23-40(24-22-39)58(80)72-46-28-26-42-32-52(60(82)70-36(2)48-18-14-16-20-50(48)66)76(34-44(42)30-46)62(84)54(64(8,9)10)74-56(78)38(4)68-12/h13-30,35-38,51-54,67-68H,31-34H2,1-12H3,(H,69,81)(H,70,82)(H,71,79)(H,72,80)(H,73,77)(H,74,78)/t35?,36?,37-,38-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345197
PNG
(US9783573, Example 47)
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)OCc1ccc(cc1)C(=O)Nc1ccc2C[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/C63H83N9O8/c1-37(64-9)55(73)69-53(62(3,4)5)60(78)71-34-44-31-45(30-29-43(44)32-51(71)58(76)67-49-23-15-19-40-17-11-13-21-47(40)49)66-57(75)42-27-25-39(26-28-42)36-80-46-33-52(59(77)68-50-24-16-20-41-18-12-14-22-48(41)50)72(35-46)61(79)54(63(6,7)8)70-56(74)38(2)65-10/h11-14,17-18,21-22,25-31,37-38,46,49-54,64-65H,15-16,19-20,23-24,32-36H2,1-10H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t37-,38-,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 white, flat-bottom, 384-well ProxiPlates (Perkin Elmer). The final assay volume was 10 μL prepared from additions of Hi...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345164
PNG
(N1,N4-bis((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(cc3)C(=O)Nc3ccc4C[C@H](N(Cc4c3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC(COC)c3ccccc3)ccc2C[C@H]1C(=O)NC(COC)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C66H84N10O10/c1-39(67-9)57(77)73-55(65(3,4)5)63(83)75-35-47-31-49(29-27-45(47)33-53(75)61(81)71-51(37-85-11)41-19-15-13-16-20-41)69-59(79)43-23-25-44(26-24-43)60(80)70-50-30-28-46-34-54(62(82)72-52(38-86-12)42-21-17-14-18-22-42)76(36-48(46)32-50)64(84)56(66(6,7)8)74-58(78)40(2)68-10/h13-32,39-40,51-56,67-68H,33-38H2,1-12H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)(H,73,77)(H,74,78)/t39-,40-,51?,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM50030275
PNG
(CHEMBL3339216 | US9783573, Example 44)
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#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/C64H81N9O7/c1-38(65-9)56(74)70-54(63(3,4)5)61(79)72-36-46-33-41(29-32-45(46)34-52(72)59(77)68-50-23-15-19-42-17-11-13-21-48(42)50)26-25-40-27-30-44(31-28-40)58(76)67-47-35-53(60(78)69-51-24-16-20-43-18-12-14-22-49(43)51)73(37-47)62(80)55(64(6,7)8)71-57(75)39(2)66-10/h11-14,17-18,21-22,27-33,38-39,47,50-55,65-66H,15-16,19-20,23-24,34-37H2,1-10H3,(H,67,76)(H,68,77)(H,69,78)(H,70,74)(H,71,75)/t38-,39-,47-,50+,51+,52-,53-,54+,55+/m0/s1
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n/an/a 130n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345193
PNG
(S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)buta...)
Show SMILES CC[C@H](NC)C(=O)N[C@H](C(=O)N1Cc2cc(OCc3ccc(cc3)C(=O)N[C@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]3CCCc4ccccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C64H85N9O8/c1-11-49(66-10)58(76)71-55(64(6,7)8)61(79)72-35-44-32-46(31-30-43(44)33-52(72)59(77)68-50-24-16-20-40-18-12-14-22-47(40)50)81-37-39-26-28-42(29-27-39)57(75)67-45-34-53(60(78)69-51-25-17-21-41-19-13-15-23-48(41)51)73(36-45)62(80)54(63(3,4)5)70-56(74)38(2)65-9/h12-15,18-19,22-23,26-32,38,45,49-55,65-66H,11,16-17,20-21,24-25,33-37H2,1-10H3,(H,67,75)(H,68,77)(H,69,78)(H,70,74)(H,71,76)/t38-,45-,49-,50+,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345203
PNG
(N6-((3S)-2-((S)-3,3-Dimethyl-2-((S)- 2-(methylamin...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)n1ccc2ccc(cc12)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C65H83N11O8/c1-37(66-9)56(77)72-54(64(3,4)5)61(82)75-35-44-31-45(28-27-42(44)32-52(75)59(80)70-49-23-15-19-39-17-11-13-21-47(39)49)68-58(79)43-26-25-41-29-30-74(51(41)33-43)63(84)69-46-34-53(60(81)71-50-24-16-20-40-18-12-14-22-48(40)50)76(36-46)62(83)55(65(6,7)8)73-57(78)38(2)67-10/h11-14,17-18,21-22,25-31,33,37-38,46,49-50,52-55,66-67H,15-16,19-20,23-24,32,34-36H2,1-10H3,(H,68,79)(H,69,84)(H,70,80)(H,71,81)(H,72,77)(H,73,78)/t37-,38-,46?,49?,50?,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345154
PNG
(N-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)...)
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)N(C(=O)C1(CC1)C(N)=O)c1ccc2C[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/C60H82N10O8/c1-34(62-9)50(71)66-48(58(3,4)5)54(75)68-32-39-29-40(26-25-38(39)30-46(68)52(73)64-44-23-15-19-36-17-11-13-21-42(36)44)70(57(78)60(27-28-60)56(61)77)41-31-47(53(74)65-45-24-16-20-37-18-12-14-22-43(37)45)69(33-41)55(76)49(59(6,7)8)67-51(72)35(2)63-10/h11-14,17-18,21-22,25-26,29,34-35,41,44-49,62-63H,15-16,19-20,23-24,27-28,30-33H2,1-10H3,(H2,61,77)(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t34-,35-,41-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345184
PNG
(N1-((3S,5S)-1-((S)-3,3-dimethyl- 2-((S)-2-(methyla...)
Show SMILES CCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(cc3)C(=O)NC3CC(N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC3CCCc4ccccc34)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C64H84N10O8/c1-11-66-38(3)56(76)72-53(63(4,5)6)61(81)73-35-44-32-45(31-30-43(44)33-51(73)59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)67-57(77)41-26-28-42(29-27-41)58(78)68-46-34-52(60(80)70-50-25-17-21-40-19-13-15-23-48(40)50)74(36-46)62(82)54(64(7,8)9)71-55(75)37(2)65-10/h12-15,18-19,22-23,26-32,37-38,46,49-54,65-66H,11,16-17,20-21,24-25,33-36H2,1-10H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76)/t37-,38-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2-3


(Homo sapiens (Human))
BDBM345216
PNG
(N1-((S)-2-((R)-3-(((5-(tert-Butyl)oxazol-2-yl)meth...)
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)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCc1ncc(o1)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C70H91N11O9S/c1-40(71-11)60(82)78-58(69(6,7)8)66(88)81-38-49(35-55(81)65(87)77-53-26-18-22-43-20-14-16-24-51(43)53)75-63(85)45-29-27-44(28-30-45)62(84)74-48-32-31-46-34-54(64(86)76-52-25-17-21-42-19-13-15-23-50(42)52)80(37-47(46)33-48)67(89)59(79-61(83)41(2)72-12)70(9,10)91-39-57-73-36-56(90-57)68(3,4)5/h13-16,19-20,23-24,27-33,36,40-41,49,52-55,58-59,71-72H,17-18,21-22,25-26,34-35,37-39H2,1-12H3,(H,74,84)(H,75,85)(H,76,86)(H,77,87)(H,78,82)(H,79,83)/t40-,41-,49-,52+,53+,54-,55-,58+,59+/m0/s1
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n/an/a 160n/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 His-BIR2-3 (125-356, C...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345179
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...)
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)C(C)(C)NC(=O)c1ccc2C[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/C60H84N10O8/c1-34(61-11)50(71)66-48(58(3,4)5)55(76)69-32-40-29-39(28-27-38(40)30-46(69)53(74)64-44-25-17-21-36-19-13-15-23-42(36)44)52(73)68-60(9,10)57(78)63-41-31-47(54(75)65-45-26-18-22-37-20-14-16-24-43(37)45)70(33-41)56(77)49(59(6,7)8)67-51(72)35(2)62-12/h13-16,19-20,23-24,27-29,34-35,41,44-49,61-62H,17-18,21-22,25-26,30-33H2,1-12H3,(H,63,78)(H,64,74)(H,65,75)(H,66,71)(H,67,72)(H,68,73)/t34-,35-,41-,44+,45+,46-,47-,48+,49+/m0/s1
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n/an/a 180n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345169
PNG
(US9783573, Example 19)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)CNc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C57H80N10O7/c1-33(58-9)50(69)64-48(56(3,4)5)54(73)66-31-38-27-39(26-25-37(38)28-45(66)52(71)62-43-23-15-19-35-17-11-13-21-41(35)43)60-30-47(68)61-40-29-46(53(72)63-44-24-16-20-36-18-12-14-22-42(36)44)67(32-40)55(74)49(57(6,7)8)65-51(70)34(2)59-10/h11-14,17-18,21-22,25-27,33-34,40,43-46,48-49,58-60H,15-16,19-20,23-24,28-32H2,1-10H3,(H,61,68)(H,62,71)(H,63,72)(H,64,69)(H,65,70)/t33-,34-,40-,43?,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345186
PNG
(N1-((S)-2-((S)-3,3-dimethyl-2- ((S)-2-(methylamino...)
Show SMILES CCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(cc3)C(=O)NC3CC(N(C3)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)(C)C)C(=O)NC3CCCc4ccccc34)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C66H88N10O8/c1-12-68-39(4)57(77)73-55(65(5,6)7)63(83)75-36-45-33-46(32-31-44(45)34-52(75)60(80)71-50-25-17-21-40-19-13-15-23-48(40)50)69-58(78)42-27-29-43(30-28-42)59(79)70-47-35-53(61(81)72-51-26-18-22-41-20-14-16-24-49(41)51)76(37-47)64(84)56(66(8,9)10)74-62(82)54(67-11)38(2)3/h13-16,19-20,23-24,27-33,38-39,47,50-56,67-68H,12,17-18,21-22,25-26,34-37H2,1-11H3,(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H,73,77)(H,74,82)/t39-,47?,50+,51?,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345196
PNG
(US9783573, Example 46)
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)Oc1ccc2C[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/C63H81N9O9/c1-36(64-9)54(73)69-52(62(3,4)5)59(78)71-34-43-31-45(30-29-42(43)32-50(71)57(76)67-48-23-15-19-38-17-11-13-21-46(38)48)81-61(80)41-27-25-40(26-28-41)56(75)66-44-33-51(58(77)68-49-24-16-20-39-18-12-14-22-47(39)49)72(35-44)60(79)53(63(6,7)8)70-55(74)37(2)65-10/h11-14,17-18,21-22,25-31,36-37,44,48-53,64-65H,15-16,19-20,23-24,32-35H2,1-10H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t36-,37-,44-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345185
PNG
(N1-(3S,5S)-1-((S)-3,3-dimethyl- 2-((S)-2-(methylam...)
Show SMILES CCN[C@@H](C(C)C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(cc3)C(=O)NC3CC(N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC3CCCc4ccccc34)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C66H88N10O8/c1-12-68-54(38(2)3)62(82)74-56(66(8,9)10)63(83)75-36-45-33-46(32-31-44(45)34-52(75)60(80)71-50-25-17-21-40-19-13-15-23-48(40)50)69-58(78)42-27-29-43(30-28-42)59(79)70-47-35-53(61(81)72-51-26-18-22-41-20-14-16-24-49(41)51)76(37-47)64(84)55(65(5,6)7)73-57(77)39(4)67-11/h13-16,19-20,23-24,27-33,38-39,47,50-56,67-68H,12,17-18,21-22,25-26,34-37H2,1-11H3,(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H,73,77)(H,74,82)/t39-,47?,50+,51?,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345165
PNG
(N1-((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino...)
Show SMILES CC[C@H](NC)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(cc3)C(=O)N[C@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC3CCCc4ccccc34)ccc2C[C@H]1C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C64H84N10O8/c1-11-48(66-10)58(78)72-54(64(6,7)8)61(81)73-35-43-32-44(31-30-42(43)33-51(73)59(79)69-49-24-16-20-38-18-12-14-22-46(38)49)67-56(76)40-26-28-41(29-27-40)57(77)68-45-34-52(60(80)70-50-25-17-21-39-19-13-15-23-47(39)50)74(36-45)62(82)53(63(3,4)5)71-55(75)37(2)65-9/h12-15,18-19,22-23,26-32,37,45,48-54,65-66H,11,16-17,20-21,24-25,33-36H2,1-10H3,(H,67,76)(H,68,77)(H,69,79)(H,70,80)(H,71,75)(H,72,78)/t37-,45-,48-,49?,50?,51-,52-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345192
PNG
((R)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)pro...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(COc2ccc3CN([C@H](Cc3c2)C(=O)NC2CCCc3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C63H83N9O8/c1-37(64-9)55(73)69-53(62(3,4)5)60(78)71-34-43-29-30-46(31-44(43)32-51(71)58(76)67-49-23-15-19-40-17-11-13-21-47(40)49)80-36-39-25-27-42(28-26-39)57(75)66-45-33-52(59(77)68-50-24-16-20-41-18-12-14-22-48(41)50)72(35-45)61(79)54(63(6,7)8)70-56(74)38(2)65-10/h11-14,17-18,21-22,25-31,37-38,45,49-54,64-65H,15-16,19-20,23-24,32-36H2,1-10H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t37-,38-,45-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345203
PNG
(N6-((3S)-2-((S)-3,3-Dimethyl-2-((S)- 2-(methylamin...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)n1ccc2ccc(cc12)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C65H83N11O8/c1-37(66-9)56(77)72-54(64(3,4)5)61(82)75-35-44-31-45(28-27-42(44)32-52(75)59(80)70-49-23-15-19-39-17-11-13-21-47(39)49)68-58(79)43-26-25-41-29-30-74(51(41)33-43)63(84)69-46-34-53(60(81)71-50-24-16-20-40-18-12-14-22-48(40)50)76(36-46)62(83)55(65(6,7)8)73-57(78)38(2)67-10/h11-14,17-18,21-22,25-31,33,37-38,46,49-50,52-55,66-67H,15-16,19-20,23-24,32,34-36H2,1-10H3,(H,68,79)(H,69,84)(H,70,80)(H,71,81)(H,72,77)(H,73,78)/t37-,38-,46?,49?,50?,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345216
PNG
(N1-((S)-2-((R)-3-(((5-(tert-Butyl)oxazol-2-yl)meth...)
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)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)SCc1ncc(o1)C(C)(C)C)C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C70H91N11O9S/c1-40(71-11)60(82)78-58(69(6,7)8)66(88)81-38-49(35-55(81)65(87)77-53-26-18-22-43-20-14-16-24-51(43)53)75-63(85)45-29-27-44(28-30-45)62(84)74-48-32-31-46-34-54(64(86)76-52-25-17-21-42-19-13-15-23-50(42)52)80(37-47(46)33-48)67(89)59(79-61(83)41(2)72-12)70(9,10)91-39-57-73-36-56(90-57)68(3,4)5/h13-16,19-20,23-24,27-33,36,40-41,49,52-55,58-59,71-72H,17-18,21-22,25-26,34-35,37-39H2,1-12H3,(H,74,84)(H,75,85)(H,76,86)(H,77,87)(H,78,82)(H,79,83)/t40-,41-,49-,52+,53+,54-,55-,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 His-BIR3 (241-356, XIA...


US Patent US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345159
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)pro...)
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)CCc1ccc(cc1)C(=O)Nc1ccc2C[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/C65H86N10O8/c1-38(66-9)57(77)72-55(64(3,4)5)62(82)74-36-45-33-46(31-30-44(45)34-52(74)60(80)70-50-23-15-19-41-17-11-13-21-48(41)50)69-59(79)43-28-25-40(26-29-43)27-32-54(76)68-47-35-53(61(81)71-51-24-16-20-42-18-12-14-22-49(42)51)75(37-47)63(83)56(65(6,7)8)73-58(78)39(2)67-10/h11-14,17-18,21-22,25-26,28-31,33,38-39,47,50-53,55-56,66-67H,15-16,19-20,23-24,27,32,34-37H2,1-10H3,(H,68,76)(H,69,79)(H,70,80)(H,71,81)(H,72,77)(H,73,78)/t38-,39-,47-,50+,51+,52-,53-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345187
PNG
((2S,3R)-N1-((3S,5S)-5-((S)-3,3- dimethyl-2-((S)-2-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)[C@@H]1CC(CN1C(=O)NC1CCCc2ccccc12)NC(=O)[C@@H](CCC(F)(F)F)[C@@H](CCC(F)(F)F)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C65H88F6N10O8/c1-36(72-9)55(83)78-53(62(3,4)5)52(82)50-33-43(35-81(50)61(89)77-49-24-16-20-39-18-12-14-22-45(39)49)75-58(86)47(28-30-65(69,70)71)46(27-29-64(66,67)68)57(85)74-42-26-25-40-32-51(59(87)76-48-23-15-19-38-17-11-13-21-44(38)48)80(34-41(40)31-42)60(88)54(63(6,7)8)79-56(84)37(2)73-10/h11-14,17-18,21-22,25-26,31,36-37,43,46-51,53-54,72-73H,15-16,19-20,23-24,27-30,32-35H2,1-10H3,(H,74,85)(H,75,86)(H,76,87)(H,77,89)(H,78,83)(H,79,84)/t36-,37-,43?,46+,47-,48?,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345191
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)pro...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(COc2ccc3CN([C@@H](Cc3c2)C(=O)NC2CCCc3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C63H83N9O8/c1-37(64-9)55(73)69-53(62(3,4)5)60(78)71-34-43-29-30-46(31-44(43)32-51(71)58(76)67-49-23-15-19-40-17-11-13-21-47(40)49)80-36-39-25-27-42(28-26-39)57(75)66-45-33-52(59(77)68-50-24-16-20-41-18-12-14-22-48(41)50)72(35-45)61(79)54(63(6,7)8)70-56(74)38(2)65-10/h11-14,17-18,21-22,25-31,37-38,45,49-54,64-65H,15-16,19-20,23-24,32-36H2,1-10H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t37-,38-,45-,49?,50?,51-,52-,53+,54+/m0/s1
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n/an/a 290n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345166
PNG
(US9783573, Example 16)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C60H78F6N10O8/c1-32(67-9)48(77)73-46(56(3,4)5)52(81)75-30-37-27-38(26-25-36(37)28-44(75)50(79)71-42-23-15-19-34-17-11-13-21-40(34)42)69-54(83)58(61,62)60(65,66)59(63,64)55(84)70-39-29-45(51(80)72-43-24-16-20-35-18-12-14-22-41(35)43)76(31-39)53(82)47(57(6,7)8)74-49(78)33(2)68-10/h11-14,17-18,21-22,25-27,32-33,39,42-47,67-68H,15-16,19-20,23-24,28-31H2,1-10H3,(H,69,83)(H,70,84)(H,71,79)(H,72,80)(H,73,77)(H,74,78)/t32-,33-,39-,42?,43?,44-,45-,46+,47+/m0/s1
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n/an/a 320n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345202
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)pro...)
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)OCc1cccc(c1)C(=O)Nc1ccc2C[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/C63H83N9O8/c1-37(64-9)55(73)69-53(62(3,4)5)60(78)71-34-44-31-45(29-28-42(44)32-51(71)58(76)67-49-26-16-21-40-19-11-13-24-47(40)49)66-57(75)43-23-15-18-39(30-43)36-80-46-33-52(59(77)68-50-27-17-22-41-20-12-14-25-48(41)50)72(35-46)61(79)54(63(6,7)8)70-56(74)38(2)65-10/h11-15,18-20,23-25,28-31,37-38,46,49-54,64-65H,16-17,21-22,26-27,32-36H2,1-10H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t37-,38-,46-,49+,50+,51-,52-,53+,54+/m0/s1
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n/an/a 360n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345184
PNG
(N1-((3S,5S)-1-((S)-3,3-dimethyl- 2-((S)-2-(methyla...)
Show SMILES CCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(cc3)C(=O)NC3CC(N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC3CCCc4ccccc34)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C64H84N10O8/c1-11-66-38(3)56(76)72-53(63(4,5)6)61(81)73-35-44-32-45(31-30-43(44)33-51(73)59(79)69-49-24-16-20-39-18-12-14-22-47(39)49)67-57(77)41-26-28-42(29-27-41)58(78)68-46-34-52(60(80)70-50-25-17-21-40-19-13-15-23-48(40)50)74(36-46)62(82)54(64(7,8)9)71-55(75)37(2)65-10/h12-15,18-19,22-23,26-32,37-38,46,49-54,65-66H,11,16-17,20-21,24-25,33-36H2,1-10H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)(H,71,75)(H,72,76)/t37-,38-,46?,49+,50?,51?,52?,53+,54+/m0/s1
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n/an/a 410n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345198
PNG
(US9783573, Example 48)
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)OCc1ccc(cc1)C(=O)Oc1ccc2C[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/C63H82N8O9/c1-37(64-9)55(72)68-53(62(3,4)5)59(76)70-34-44-31-45(30-29-43(44)32-51(70)57(74)66-49-23-15-19-40-17-11-13-21-47(40)49)80-61(78)42-27-25-39(26-28-42)36-79-46-33-52(58(75)67-50-24-16-20-41-18-12-14-22-48(41)50)71(35-46)60(77)54(63(6,7)8)69-56(73)38(2)65-10/h11-14,17-18,21-22,25-31,37-38,46,49-54,64-65H,15-16,19-20,23-24,32-36H2,1-10H3,(H,66,74)(H,67,75)(H,68,72)(H,69,73)/t37-,38-,46-,49+,50+,51-,52-,53+,54+/m0/s1
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n/an/a 500n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345181
PNG
(US9783573, Example 31)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CNc2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)cc1)C(C)(C)C
Show InChI InChI=1S/C63H84N10O7/c1-37(64-9)55(74)70-53(62(3,4)5)60(79)72-35-44-31-45(30-29-43(44)32-51(72)58(77)68-49-23-15-19-40-17-11-13-21-47(40)49)66-34-39-25-27-42(28-26-39)57(76)67-46-33-52(59(78)69-50-24-16-20-41-18-12-14-22-48(41)50)73(36-46)61(80)54(63(6,7)8)71-56(75)38(2)65-10/h11-14,17-18,21-22,25-31,37-38,46,49-54,64-66H,15-16,19-20,23-24,32-36H2,1-10H3,(H,67,76)(H,68,77)(H,69,78)(H,70,74)(H,71,75)/t37-,38-,46?,49?,50?,51-,52-,53+,54+/m0/s1
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n/an/a 520n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345200
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)pro...)
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)OCc1ccc(cc1)C(=O)Nc1ccc2C[C@H](N(Cc2c1)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@H](C)c1ccccc1F)C(C)(C)C
Show InChI InChI=1S/C61H80FN9O8/c1-35(45-19-14-15-21-47(45)62)65-56(75)49-30-41-27-28-43(29-42(41)32-70(49)58(77)51(60(4,5)6)68-53(72)36(2)63-10)66-55(74)40-25-23-38(24-26-40)34-79-44-31-50(57(76)67-48-22-16-18-39-17-12-13-20-46(39)48)71(33-44)59(78)52(61(7,8)9)69-54(73)37(3)64-11/h12-15,17,19-21,23-29,35-37,44,48-52,63-64H,16,18,22,30-34H2,1-11H3,(H,65,75)(H,66,74)(H,67,76)(H,68,72)(H,69,73)/t35-,36+,37+,44+,48-,49+,50+,51-,52-/m1/s1
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n/an/a 610n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (Human))
BDBM345190
PNG
((S)-7-((4-(((3S,5S)-1-((S)-3,3- Dimethyl-2-((S)-2-...)
Show SMILES CCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1Cc2cc(OCc3ccc(cc3)C(=O)NC3CC(N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC3CCCc4ccccc34)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C70H96N10O9/c1-14-72-42(3)61(82)76-57(68(4,5)6)65(86)78-59(70(10,11)12)66(87)79-38-48-35-50(34-33-47(48)36-55(79)63(84)74-53-27-19-23-44-21-15-17-25-51(44)53)89-40-43-29-31-46(32-30-43)62(83)73-49-37-56(64(85)75-54-28-20-24-45-22-16-18-26-52(45)54)80(39-49)67(88)58(69(7,8)9)77-60(81)41(2)71-13/h15-18,21-22,25-26,29-35,41-42,49,53-59,71-72H,14,19-20,23-24,27-28,36-40H2,1-13H3,(H,73,83)(H,74,84)(H,75,85)(H,76,82)(H,77,81)(H,78,86)/t41-,42-,49?,53+,54?,55?,56?,57+,58+,59+/m0/s1
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n/an/a 660n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345193
PNG
(S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)buta...)
Show SMILES CC[C@H](NC)C(=O)N[C@H](C(=O)N1Cc2cc(OCc3ccc(cc3)C(=O)N[C@H]3C[C@H](N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]3CCCc4ccccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C64H85N9O8/c1-11-49(66-10)58(76)71-55(64(6,7)8)61(79)72-35-44-32-46(31-30-43(44)33-52(72)59(77)68-50-24-16-20-40-18-12-14-22-47(40)50)81-37-39-26-28-42(29-27-39)57(75)67-45-34-53(60(78)69-51-25-17-21-41-19-13-15-23-48(41)51)73(36-45)62(80)54(63(3,4)5)70-56(74)38(2)65-9/h12-15,18-19,22-23,26-32,38,45,49-55,65-66H,11,16-17,20-21,24-25,33-37H2,1-10H3,(H,67,75)(H,68,77)(H,69,78)(H,70,74)(H,71,76)/t38-,45-,49-,50+,51+,52-,53-,54+,55+/m0/s1
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n/an/a 700n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM50030275
PNG
(CHEMBL3339216 | US9783573, Example 44)
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#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/C64H81N9O7/c1-38(65-9)56(74)70-54(63(3,4)5)61(79)72-36-46-33-41(29-32-45(46)34-52(72)59(77)68-50-23-15-19-42-17-11-13-21-48(42)50)26-25-40-27-30-44(31-28-40)58(76)67-47-35-53(60(78)69-51-24-16-20-43-18-12-14-22-49(43)51)73(37-47)62(80)55(64(6,7)8)71-57(75)39(2)66-10/h11-14,17-18,21-22,27-33,38-39,47,50-55,65-66H,15-16,19-20,23-24,34-37H2,1-10H3,(H,67,76)(H,68,77)(H,69,78)(H,70,74)(H,71,75)/t38-,39-,47-,50+,51+,52-,53-,54+,55+/m0/s1
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US Patent
n/an/a 740n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345183
PNG
(US9783573, Example 33)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC(C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(CNc2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC2CCCc3ccccc23)c(Cl)c1)C(C)(C)C
Show InChI InChI=1S/C63H83ClN10O7/c1-36(65-9)55(75)71-53(62(3,4)5)60(80)73-34-43-29-44(28-27-40(43)31-51(73)58(78)69-49-23-15-19-38-17-11-13-21-46(38)49)67-33-42-26-25-41(30-48(42)64)57(77)68-45-32-52(59(79)70-50-24-16-20-39-18-12-14-22-47(39)50)74(35-45)61(81)54(63(6,7)8)72-56(76)37(2)66-10/h11-14,17-18,21-22,25-30,36-37,45,49-54,65-67H,15-16,19-20,23-24,31-35H2,1-10H3,(H,68,77)(H,69,78)(H,70,79)(H,71,75)(H,72,76)/t36-,37-,45?,49?,50?,51-,52-,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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345178
PNG
((S)-2-((S)-3,3-Dimethyl-2-((S)-2-(methylamino) pro...)
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)C1(CC1)NC(=O)c1ccc2C[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/C60H82N10O8/c1-34(61-9)50(71)66-48(58(3,4)5)55(76)69-32-40-29-39(26-25-38(40)30-46(69)53(74)64-44-23-15-19-36-17-11-13-21-42(36)44)52(73)68-60(27-28-60)57(78)63-41-31-47(54(75)65-45-24-16-20-37-18-12-14-22-43(37)45)70(33-41)56(77)49(59(6,7)8)67-51(72)35(2)62-10/h11-14,17-18,21-22,25-26,29,34-35,41,44-49,61-62H,15-16,19-20,23-24,27-28,30-33H2,1-10H3,(H,63,78)(H,64,74)(H,65,75)(H,66,71)(H,67,72)(H,68,73)/t34-,35-,41-,44+,45+,46-,47-,48+,49+/m0/s1
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UniChem
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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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM50030273
PNG
(CHEMBL3339217 | US9783573, Example 45)
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(CCc2ccc3C[C@H](N(Cc3c2)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)N[C@@H]2CCCc3ccccc23)cc1)C(C)(C)C
Show InChI InChI=1S/C64H85N9O7/c1-38(65-9)56(74)70-54(63(3,4)5)61(79)72-36-46-33-41(29-32-45(46)34-52(72)59(77)68-50-23-15-19-42-17-11-13-21-48(42)50)26-25-40-27-30-44(31-28-40)58(76)67-47-35-53(60(78)69-51-24-16-20-43-18-12-14-22-49(43)51)73(37-47)62(80)55(64(6,7)8)71-57(75)39(2)66-10/h11-14,17-18,21-22,27-33,38-39,47,50-55,65-66H,15-16,19-20,23-26,34-37H2,1-10H3,(H,67,76)(H,68,77)(H,69,78)(H,70,74)(H,71,75)/t38-,39-,47-,50+,51+,52-,53-,54+,55+/m0/s1
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n/an/a 960n/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345192
PNG
((R)-2-((S)-3,3-Dimethyl-2-((S)-2- (methylamino)pro...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCc2ccccc12)NC(=O)c1ccc(COc2ccc3CN([C@H](Cc3c2)C(=O)NC2CCCc3ccccc23)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)cc1)C(C)(C)C
Show InChI InChI=1S/C63H83N9O8/c1-37(64-9)55(73)69-53(62(3,4)5)60(78)71-34-43-29-30-46(31-44(43)32-51(71)58(76)67-49-23-15-19-40-17-11-13-21-47(40)49)80-36-39-25-27-42(28-26-39)57(75)66-45-33-52(59(77)68-50-24-16-20-41-18-12-14-22-48(41)50)72(35-45)61(79)54(63(6,7)8)70-56(74)38(2)65-10/h11-14,17-18,21-22,25-31,37-38,45,49-54,64-65H,15-16,19-20,23-24,32-36H2,1-10H3,(H,66,75)(H,67,76)(H,68,77)(H,69,73)(H,70,74)/t37-,38-,45-,49?,50?,51+,52-,53+,54+/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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345185
PNG
(N1-(3S,5S)-1-((S)-3,3-dimethyl- 2-((S)-2-(methylam...)
Show SMILES CCN[C@@H](C(C)C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(cc3)C(=O)NC3CC(N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC3CCCc4ccccc34)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C66H88N10O8/c1-12-68-54(38(2)3)62(82)74-56(66(8,9)10)63(83)75-36-45-33-46(32-31-44(45)34-52(75)60(80)71-50-25-17-21-40-19-13-15-23-48(40)50)69-58(78)42-27-29-43(30-28-42)59(79)70-47-35-53(61(81)72-51-26-18-22-41-20-14-16-24-49(41)51)76(37-47)64(84)55(65(5,6)7)73-57(77)39(4)67-11/h13-16,19-20,23-24,27-33,38-39,47,50-56,67-68H,12,17-18,21-22,25-26,34-37H2,1-11H3,(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H,73,77)(H,74,82)/t39-,47?,50+,51?,52?,53?,54-,55+,56+/m0/s1
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n/an/a 1.40E+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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345186
PNG
(N1-((S)-2-((S)-3,3-dimethyl-2- ((S)-2-(methylamino...)
Show SMILES CCN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(cc3)C(=O)NC3CC(N(C3)C(=O)[C@@H](NC(=O)[C@@H](NC)C(C)C)C(C)(C)C)C(=O)NC3CCCc4ccccc34)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C66H88N10O8/c1-12-68-39(4)57(77)73-55(65(5,6)7)63(83)75-36-45-33-46(32-31-44(45)34-52(75)60(80)71-50-25-17-21-40-19-13-15-23-48(40)50)69-58(78)42-27-29-43(30-28-42)59(79)70-47-35-53(61(81)72-51-26-18-22-41-20-14-16-24-49(41)51)76(37-47)64(84)56(66(8,9)10)74-62(82)54(67-11)38(2)3/h13-16,19-20,23-24,27-33,38-39,47,50-56,67-68H,12,17-18,21-22,25-26,34-37H2,1-11H3,(H,69,78)(H,70,79)(H,71,80)(H,72,81)(H,73,77)(H,74,82)/t39-,47?,50+,51?,52?,53?,54-,55+,56+/m0/s1
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n/an/a 1.90E+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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345162
PNG
(N1,N4-bis((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(cc3)C(=O)Nc3ccc4C[C@H](N(Cc4c3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC(C)c3ccccc3F)ccc2C[C@H]1C(=O)NC(C)c1ccccc1F)C(C)(C)C
Show InChI InChI=1S/C64H78F2N10O8/c1-35(47-17-13-15-19-49(47)65)69-59(81)51-31-41-25-27-45(29-43(41)33-75(51)61(83)53(63(5,6)7)73-55(77)37(3)67-11)71-57(79)39-21-23-40(24-22-39)58(80)72-46-28-26-42-32-52(60(82)70-36(2)48-18-14-16-20-50(48)66)76(34-44(42)30-46)62(84)54(64(8,9)10)74-56(78)38(4)68-12/h13-30,35-38,51-54,67-68H,31-34H2,1-12H3,(H,69,81)(H,70,82)(H,71,79)(H,72,80)(H,73,77)(H,74,78)/t35?,36?,37-,38-,51-,52-,53+,54+/m0/s1
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n/an/a 2.00E+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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345164
PNG
(N1,N4-bis((S)-2-((S)-3,3-Dimethyl-2-((S)-2- (methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)c3ccc(cc3)C(=O)Nc3ccc4C[C@H](N(Cc4c3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC(COC)c3ccccc3)ccc2C[C@H]1C(=O)NC(COC)c1ccccc1)C(C)(C)C
Show InChI InChI=1S/C66H84N10O10/c1-39(67-9)57(77)73-55(65(3,4)5)63(83)75-35-47-31-49(29-27-45(47)33-53(75)61(81)71-51(37-85-11)41-19-15-13-16-20-41)69-59(79)43-23-25-44(26-24-43)60(80)70-50-30-28-46-34-54(62(82)72-52(38-86-12)42-21-17-14-18-22-42)76(36-48(46)32-50)64(84)56(66(6,7)8)74-58(78)40(2)68-10/h13-32,39-40,51-56,67-68H,33-38H2,1-12H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)(H,73,77)(H,74,78)/t39-,40-,51?,52?,53-,54-,55+,56+/m0/s1
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n/an/a 2.00E+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 US9783573 (2017)

More data for this
Ligand-Target Pair
XIAP-BIR2


(Homo sapiens (Human))
BDBM345190
PNG
((S)-7-((4-(((3S,5S)-1-((S)-3,3- Dimethyl-2-((S)-2-...)
Show SMILES CCN[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1Cc2cc(OCc3ccc(cc3)C(=O)NC3CC(N(C3)C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C(=O)NC3CCCc4ccccc34)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C)C(C)(C)C
Show InChI InChI=1S/C70H96N10O9/c1-14-72-42(3)61(82)76-57(68(4,5)6)65(86)78-59(70(10,11)12)66(87)79-38-48-35-50(34-33-47(48)36-55(79)63(84)74-53-27-19-23-44-21-15-17-25-51(44)53)89-40-43-29-31-46(32-30-43)62(83)73-49-37-56(64(85)75-54-28-20-24-45-22-16-18-26-52(45)54)80(39-49)67(88)58(69(7,8)9)77-60(81)41(2)71-13/h15-18,21-22,25-26,29-35,41-42,49,53-59,71-72H,14,19-20,23-24,27-28,36-40H2,1-13H3,(H,73,83)(H,74,84)(H,75,85)(H,76,82)(H,77,81)(H,78,86)/t41-,42-,49?,53+,54?,55?,56?,57+,58+,59+/m0/s1
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n/an/a 2.10E+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 US9783573 (2017)

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