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Patent code US10398702

Compile Data Set for Download or QSAR
Found 108 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
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
CIAP Bir3


(Homo sapiens (Human))
BDBM412181
PNG
((S)-N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H69F3N10O8/c1-32-26-67(41(24-61-32)28-66-19-20-77-30-33(66)2)29-48(71)69-31-56(5,43-18-13-37(22-46(43)69)21-36-11-15-39(57)16-12-36)55(75)62-25-47(70)63-40-17-14-38-27-68(54(74)49(35(4)76-7)64-52(72)34(3)60-6)51(42(38)23-40)53(73)65-50-44(58)9-8-10-45(50)59/h8-18,22-23,32-35,41,49,51,60-61H,19-21,24-31H2,1-7H3,(H,62,75)(H,63,70)(H,64,72)(H,65,73)/t32-,33-,34+,35-,41-,49+,51+,56-/m1/s1
PDB

GoogleScholar
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412169
PNG
((3S)-N-[2-[[(3S)-3-[(2,6- difluorophenyl)carbamoyl...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58-/m1/s1
PDB

GoogleScholar
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412178
PNG
(US10398702, Example 17 | tert-Butyl N-[(1 S)-2-[[(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CCNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C59H73F3N10O8/c1-35-29-70(44(28-65-35)31-69-21-24-80-33-36(69)2)32-51(74)72-34-59(4,46-16-11-39(26-49(46)72)25-38-9-13-42(60)14-10-38)58(78)64-20-17-50(73)66-43-15-12-41-30-71(54(45(41)27-43)56(76)68-53-47(61)7-6-8-48(53)62)57(77)52(40-18-22-79-23-19-40)67-55(75)37(3)63-5/h6-16,26-27,35-37,40,44,52,54,63,65H,17-25,28-34H2,1-5H3,(H,64,78)(H,66,73)(H,67,75)(H,68,76)/t35-,36-,37+,44-,52+,54+,59-/m1/s1
PDB

GoogleScholar
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412176
PNG
(US10398702, Example 15 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34-,35+,42-,49+,51+,56-/m1/s1
PDB

GoogleScholar
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412171
PNG
((3S)-2-[(2S)-3,3-dimethyl- 2-[[(2S)-2- (methylamin...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C62H81FN10O7/c1-38-32-71(48(30-65-38)34-70-24-25-80-36-39(70)2)35-55(75)73-37-62(7,50-23-18-42(27-52(50)73)26-41-16-20-46(63)21-17-41)60(79)66-31-54(74)67-47-22-19-44-29-53(58(77)68-51-15-11-13-43-12-9-10-14-49(43)51)72(33-45(44)28-47)59(78)56(61(4,5)6)69-57(76)40(3)64-8/h9-10,12,14,16-23,27-28,38-40,48,51,53,56,64-65H,11,13,15,24-26,29-37H2,1-8H3,(H,66,79)(H,67,74)(H,68,77)(H,69,76)/t38-,39-,40+,48-,51-,53+,56-,62-/m1/s1
PDB

GoogleScholar
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412169
PNG
((3S)-N-[2-[[(3S)-3-[(2,6- difluorophenyl)carbamoyl...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58-/m1/s1
PDB

GoogleScholar
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412171
PNG
((3S)-2-[(2S)-3,3-dimethyl- 2-[[(2S)-2- (methylamin...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C62H81FN10O7/c1-38-32-71(48(30-65-38)34-70-24-25-80-36-39(70)2)35-55(75)73-37-62(7,50-23-18-42(27-52(50)73)26-41-16-20-46(63)21-17-41)60(79)66-31-54(74)67-47-22-19-44-29-53(58(77)68-51-15-11-13-43-12-9-10-14-49(43)51)72(33-45(44)28-47)59(78)56(61(4,5)6)69-57(76)40(3)64-8/h9-10,12,14,16-23,27-28,38-40,48,51,53,56,64-65H,11,13,15,24-26,29-37H2,1-8H3,(H,66,79)(H,67,74)(H,68,77)(H,69,76)/t38-,39-,40+,48-,51-,53+,56-,62-/m1/s1
PDB

GoogleScholar
UniChem
US Patent
n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412183
PNG
(US10398702, Example 22 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
Show InChI InChI=1S/C57H71F3N10O7/c1-33-27-68(41(25-62-33)29-67-20-21-77-31-34(67)2)30-48(72)70-32-57(7,43-19-14-37(23-46(43)70)22-36-12-16-39(58)17-13-36)55(76)63-26-47(71)64-40-18-15-38-28-69(54(75)51(56(4,5)6)66-52(73)35(3)61-8)50(42(38)24-40)53(74)65-49-44(59)10-9-11-45(49)60/h9-19,23-24,33-35,41,50-51,61-62H,20-22,25-32H2,1-8H3,(H,63,76)(H,64,71)(H,65,74)(H,66,73)/t33-,34-,35+,41-,50+,51-,57-/m1/s1
PDB

GoogleScholar
UniChem
US Patent
n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412179
PNG
(US10398702, Example 18 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CCCNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C60H75F3N10O8/c1-36-30-71(45(29-66-36)32-70-22-25-81-34-37(70)2)33-52(75)73-35-60(4,47-18-13-40(27-50(47)73)26-39-11-15-43(61)16-12-39)59(79)65-21-7-10-51(74)67-44-17-14-42-31-72(55(46(42)28-44)57(77)69-54-48(62)8-6-9-49(54)63)58(78)53(41-19-23-80-24-20-41)68-56(76)38(3)64-5/h6,8-9,11-18,27-28,36-38,41,45,53,55,64,66H,7,10,19-26,29-35H2,1-5H3,(H,65,79)(H,67,74)(H,68,76)(H,69,77)/t36-,37-,38+,45-,53+,55+,60-/m1/s1
PDB

GoogleScholar
UniChem
US Patent
n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412173
PNG
((R)-N-((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)[C@@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34-,35+,42-,49+,51+,56+/m1/s1
PDB

GoogleScholar
UniChem
US Patent
n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412166
PNG
((3S)-2-((S)-3,3-dimethyl-2- ((S)-2- (methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C60H78FN9O6/c1-37-31-68(47(30-63-37)33-67-24-25-76-35-38(67)2)34-53(71)70-36-60(7,49-23-18-41(27-51(49)70)26-40-16-20-45(61)21-17-40)58(75)64-46-22-19-43-29-52(56(73)65-50-15-11-13-42-12-9-10-14-48(42)50)69(32-44(43)28-46)57(74)54(59(4,5)6)66-55(72)39(3)62-8/h9-10,12,14,16-23,27-28,37-39,47,50,52,54,62-63H,11,13,15,24-26,29-36H2,1-8H3,(H,64,75)(H,65,73)(H,66,72)/t37-,38-,39+,47-,50-,52?,54-,60?/m1/s1
PDB

GoogleScholar
UniChem
US Patent
n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412164
PNG
(US10398702, Example 3 | tert-Butyl (2R,5S)-4-[2-[3...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)NCCNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C62H82F2N10O6/c1-41-31-71(51(29-67-41)33-69-21-23-79-37-43(69)3)35-57(75)73-39-61(5,53-17-11-47(27-55(53)73)25-45-7-13-49(63)14-8-45)59(77)65-19-20-66-60(78)62(6)40-74(56-28-48(12-18-54(56)62)26-46-9-15-50(64)16-10-46)58(76)36-72-32-42(2)68-30-52(72)34-70-22-24-80-38-44(70)4/h7-18,27-28,41-44,51-52,67-68H,19-26,29-40H2,1-6H3,(H,65,77)(H,66,78)/t41-,42-,43-,44-,51-,52-,61?,62?/m1/s1
PDB

GoogleScholar
UniChem
US Patent
n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412182
PNG
(US10398702, Example 21 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C57H71F3N10O7/c1-8-33(2)50(65-53(73)36(5)61-7)55(75)69-28-39-15-18-41(24-43(39)52(69)54(74)66-51-45(59)10-9-11-46(51)60)64-48(71)26-63-56(76)57(6)32-70(47-23-38(14-19-44(47)57)22-37-12-16-40(58)17-13-37)49(72)30-68-27-34(3)62-25-42(68)29-67-20-21-77-31-35(67)4/h9-19,23-24,33-36,42,50,52,61-62H,8,20-22,25-32H2,1-7H3,(H,63,76)(H,64,71)(H,65,73)(H,66,74)/t33-,34+,35+,36-,42+,50-,52-,57+/m0/s1
PDB

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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412183
PNG
(US10398702, Example 22 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
Show InChI InChI=1S/C57H71F3N10O7/c1-33-27-68(41(25-62-33)29-67-20-21-77-31-34(67)2)30-48(72)70-32-57(7,43-19-14-37(23-46(43)70)22-36-12-16-39(58)17-13-36)55(76)63-26-47(71)64-40-18-15-38-28-69(54(75)51(56(4,5)6)66-52(73)35(3)61-8)50(42(38)24-40)53(74)65-49-44(59)10-9-11-45(49)60/h9-19,23-24,33-35,41,50-51,61-62H,20-22,25-32H2,1-8H3,(H,63,76)(H,64,71)(H,65,74)(H,66,73)/t33-,34-,35+,41-,50+,51-,57-/m1/s1
PDB

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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412170
PNG
((3R)-N-[2-[[(3S)-3-[(2,6- difluorophenyl)carbamoyl...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58+/m1/s1
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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412180
PNG
(US10398702, Example 19 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2cc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-12-41(59)13-10-37)57(77)64-27-49(72)65-42-14-15-44-40(25-42)29-70(53(44)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58-/m1/s1
PDB

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n/an/a 3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412176
PNG
(US10398702, Example 15 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34-,35+,42-,49+,51+,56-/m1/s1
PDB

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n/an/a 3.80n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412167
PNG
((3S)-2-((S)-3,3-dimethyl- 2-((S)-2- (methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C62H81FN10O7/c1-38-32-71(48(30-65-38)34-70-24-25-80-36-39(70)2)35-55(75)73-37-62(7,50-23-18-42(27-52(50)73)26-41-16-20-46(63)21-17-41)60(79)66-31-54(74)67-47-22-19-44-29-53(58(77)68-51-15-11-13-43-12-9-10-14-49(43)51)72(33-45(44)28-47)59(78)56(61(4,5)6)69-57(76)40(3)64-8/h9-10,12,14,16-23,27-28,38-40,48,51,53,56,64-65H,11,13,15,24-26,29-37H2,1-8H3,(H,66,79)(H,67,74)(H,68,77)(H,69,76)/t38-,39-,40+,48-,51-,53+,56-,62?/m1/s1
PDB

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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412165
PNG
(N-(4-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)c3ccc(NC(=O)C4(C)CN(C(=O)CN5C[C@@H](C)NC[C@@H]5CN5CCOC[C@H]5C)c5cc(Cc6ccc(F)cc6)ccc45)cc3)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C63H73F3N10O8/c1-37-31-74(48(30-68-37)33-73-23-26-84-35-38(73)2)34-54(77)76-36-63(4,50-20-11-41(28-53(50)76)27-40-9-15-45(64)16-10-40)62(82)70-46-17-12-43(13-18-46)59(79)69-47-19-14-44-32-75(57(49(44)29-47)60(80)72-56-51(65)7-6-8-52(56)66)61(81)55(42-21-24-83-25-22-42)71-58(78)39(3)67-5/h6-20,28-29,37-39,42,48,55,57,67-68H,21-27,30-36H2,1-5H3,(H,69,79)(H,70,82)(H,71,78)(H,72,80)/t37-,38-,39+,48-,55+,57+,63?/m1/s1
PDB

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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412169
PNG
((3S)-N-[2-[[(3S)-3-[(2,6- difluorophenyl)carbamoyl...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58-/m1/s1
PDB

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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412166
PNG
((3S)-2-((S)-3,3-dimethyl-2- ((S)-2- (methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C60H78FN9O6/c1-37-31-68(47(30-63-37)33-67-24-25-76-35-38(67)2)34-53(71)70-36-60(7,49-23-18-41(27-51(49)70)26-40-16-20-45(61)21-17-40)58(75)64-46-22-19-43-29-52(56(73)65-50-15-11-13-42-12-9-10-14-48(42)50)69(32-44(43)28-46)57(74)54(59(4,5)6)66-55(72)39(3)62-8/h9-10,12,14,16-23,27-28,37-39,47,50,52,54,62-63H,11,13,15,24-26,29-36H2,1-8H3,(H,64,75)(H,65,73)(H,66,72)/t37-,38-,39+,47-,50-,52?,54-,60?/m1/s1
PDB

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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412181
PNG
((S)-N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H69F3N10O8/c1-32-26-67(41(24-61-32)28-66-19-20-77-30-33(66)2)29-48(71)69-31-56(5,43-18-13-37(22-46(43)69)21-36-11-15-39(57)16-12-36)55(75)62-25-47(70)63-40-17-14-38-27-68(54(74)49(35(4)76-7)64-52(72)34(3)60-6)51(42(38)23-40)53(73)65-50-44(58)9-8-10-45(50)59/h8-18,22-23,32-35,41,49,51,60-61H,19-21,24-31H2,1-7H3,(H,62,75)(H,63,70)(H,64,72)(H,65,73)/t32-,33-,34+,35-,41-,49+,51+,56-/m1/s1
PDB

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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412182
PNG
(US10398702, Example 21 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C57H71F3N10O7/c1-8-33(2)50(65-53(73)36(5)61-7)55(75)69-28-39-15-18-41(24-43(39)52(69)54(74)66-51-45(59)10-9-11-46(51)60)64-48(71)26-63-56(76)57(6)32-70(47-23-38(14-19-44(47)57)22-37-12-16-40(58)17-13-37)49(72)30-68-27-34(3)62-25-42(68)29-67-20-21-77-31-35(67)4/h9-19,23-24,33-36,42,50,52,61-62H,8,20-22,25-32H2,1-7H3,(H,63,76)(H,64,71)(H,65,73)(H,66,74)/t33-,34+,35+,36-,42+,50-,52-,57+/m0/s1
PDB

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n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412165
PNG
(N-(4-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)c3ccc(NC(=O)C4(C)CN(C(=O)CN5C[C@@H](C)NC[C@@H]5CN5CCOC[C@H]5C)c5cc(Cc6ccc(F)cc6)ccc45)cc3)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C63H73F3N10O8/c1-37-31-74(48(30-68-37)33-73-23-26-84-35-38(73)2)34-54(77)76-36-63(4,50-20-11-41(28-53(50)76)27-40-9-15-45(64)16-10-40)62(82)70-46-17-12-43(13-18-46)59(79)69-47-19-14-44-32-75(57(49(44)29-47)60(80)72-56-51(65)7-6-8-52(56)66)61(81)55(42-21-24-83-25-22-42)71-58(78)39(3)67-5/h6-20,28-29,37-39,42,48,55,57,67-68H,21-27,30-36H2,1-5H3,(H,69,79)(H,70,82)(H,71,78)(H,72,80)/t37-,38-,39+,48-,55+,57+,63?/m1/s1
PDB

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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412181
PNG
((S)-N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H69F3N10O8/c1-32-26-67(41(24-61-32)28-66-19-20-77-30-33(66)2)29-48(71)69-31-56(5,43-18-13-37(22-46(43)69)21-36-11-15-39(57)16-12-36)55(75)62-25-47(70)63-40-17-14-38-27-68(54(74)49(35(4)76-7)64-52(72)34(3)60-6)51(42(38)23-40)53(73)65-50-44(58)9-8-10-45(50)59/h8-18,22-23,32-35,41,49,51,60-61H,19-21,24-31H2,1-7H3,(H,62,75)(H,63,70)(H,64,72)(H,65,73)/t32-,33-,34+,35-,41-,49+,51+,56-/m1/s1
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n/an/a 5n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412162
PNG
(N-((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-((S)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34-,35+,42-,49+,51+,56?/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412182
PNG
(US10398702, Example 21 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C57H71F3N10O7/c1-8-33(2)50(65-53(73)36(5)61-7)55(75)69-28-39-15-18-41(24-43(39)52(69)54(74)66-51-45(59)10-9-11-46(51)60)64-48(71)26-63-56(76)57(6)32-70(47-23-38(14-19-44(47)57)22-37-12-16-40(58)17-13-37)49(72)30-68-27-34(3)62-25-42(68)29-67-20-21-77-31-35(67)4/h9-19,23-24,33-36,42,50,52,61-62H,8,20-22,25-32H2,1-7H3,(H,63,76)(H,64,71)(H,65,73)(H,66,74)/t33-,34+,35+,36-,42+,50-,52-,57+/m0/s1
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412178
PNG
(US10398702, Example 17 | tert-Butyl N-[(1 S)-2-[[(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CCNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C59H73F3N10O8/c1-35-29-70(44(28-65-35)31-69-21-24-80-33-36(69)2)32-51(74)72-34-59(4,46-16-11-39(26-49(46)72)25-38-9-13-42(60)14-10-38)58(78)64-20-17-50(73)66-43-15-12-41-30-71(54(45(41)27-43)56(76)68-53-47(61)7-6-8-48(53)62)57(77)52(40-18-22-79-23-19-40)67-55(75)37(3)63-5/h6-16,26-27,35-37,40,44,52,54,63,65H,17-25,28-34H2,1-5H3,(H,64,78)(H,66,73)(H,67,75)(H,68,76)/t35-,36-,37+,44-,52+,54+,59-/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412163
PNG
(N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58?/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412179
PNG
(US10398702, Example 18 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CCCNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C60H75F3N10O8/c1-36-30-71(45(29-66-36)32-70-22-25-81-34-37(70)2)33-52(75)73-35-60(4,47-18-13-40(27-50(47)73)26-39-11-15-43(61)16-12-39)59(79)65-21-7-10-51(74)67-44-17-14-42-31-72(55(46(42)28-44)57(77)69-54-48(62)8-6-9-49(54)63)58(78)53(41-19-23-80-24-20-41)68-56(76)38(3)64-5/h6,8-9,11-18,27-28,36-38,41,45,53,55,64,66H,7,10,19-26,29-35H2,1-5H3,(H,65,79)(H,67,74)(H,68,76)(H,69,77)/t36-,37-,38+,45-,53+,55+,60-/m1/s1
PDB

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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412163
PNG
(N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58?/m1/s1
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n/an/a 6n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412162
PNG
(N-((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-((S)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34-,35+,42-,49+,51+,56?/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412175
PNG
(N-(2-(4-fluoro-3-((S)-2-((S)- 2-((S)-2- (methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cc(ccc1F)C(=O)NCCNC(=O)C1(C)CN(C(=O)CN2C[C@@H](C)NC[C@@H]2CN2CCOC[C@H]2C)c2cc(Cc3ccc(F)cc3)ccc12
Show InChI InChI=1S/C59H74F2N10O8/c1-36-30-69(45(29-65-36)32-68-22-25-79-34-37(68)2)33-51(72)71-35-59(4,47-16-12-40(27-50(47)71)26-39-10-14-44(60)15-11-39)58(77)64-21-20-63-55(74)42-13-17-48(61)49(28-42)66-56(75)53-46-9-7-6-8-43(46)31-70(53)57(76)52(41-18-23-78-24-19-41)67-54(73)38(3)62-5/h6-17,27-28,36-38,41,45,52-53,62,65H,18-26,29-35H2,1-5H3,(H,63,74)(H,64,77)(H,66,75)(H,67,73)/t36-,37-,38+,45-,52+,53+,59?/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412172
PNG
((3S)-2-[(2S)-3,3-dimethyl-2- [[(2S)-2- (methylamin...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)CNC(=O)[C@@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C62H81FN10O7/c1-38-32-71(48(30-65-38)34-70-24-25-80-36-39(70)2)35-55(75)73-37-62(7,50-23-18-42(27-52(50)73)26-41-16-20-46(63)21-17-41)60(79)66-31-54(74)67-47-22-19-44-29-53(58(77)68-51-15-11-13-43-12-9-10-14-49(43)51)72(33-45(44)28-47)59(78)56(61(4,5)6)69-57(76)40(3)64-8/h9-10,12,14,16-23,27-28,38-40,48,51,53,56,64-65H,11,13,15,24-26,29-37H2,1-8H3,(H,66,79)(H,67,74)(H,68,77)(H,69,76)/t38-,39-,40+,48-,51-,53+,56-,62+/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412178
PNG
(US10398702, Example 17 | tert-Butyl N-[(1 S)-2-[[(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CCNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C59H73F3N10O8/c1-35-29-70(44(28-65-35)31-69-21-24-80-33-36(69)2)32-51(74)72-34-59(4,46-16-11-39(26-49(46)72)25-38-9-13-42(60)14-10-38)58(78)64-20-17-50(73)66-43-15-12-41-30-71(54(45(41)27-43)56(76)68-53-47(61)7-6-8-48(53)62)57(77)52(40-18-22-79-23-19-40)67-55(75)37(3)63-5/h6-16,26-27,35-37,40,44,52,54,63,65H,17-25,28-34H2,1-5H3,(H,64,78)(H,66,73)(H,67,75)(H,68,76)/t35-,36-,37+,44-,52+,54+,59-/m1/s1
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n/an/a 7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412168
PNG
(N1-((S)-3-((2,6- difluorophenyl)carbamoyl)-2- ((S)...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CC(=O)NCCCC3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C61H77F3N10O8/c1-37-31-72(46(30-67-37)33-71-22-25-82-35-38(71)2)34-54(77)74-36-61(4,48-17-12-41(27-51(48)74)26-40-10-14-44(62)15-11-40)20-7-21-66-52(75)29-53(76)68-45-16-13-43-32-73(57(47(43)28-45)59(79)70-56-49(63)8-6-9-50(56)64)60(80)55(42-18-23-81-24-19-42)69-58(78)39(3)65-5/h6,8-17,27-28,37-39,42,46,55,57,65,67H,7,18-26,29-36H2,1-5H3,(H,66,75)(H,68,76)(H,69,78)(H,70,79)/t37-,38-,39+,46-,55+,57+,61?/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412180
PNG
(US10398702, Example 19 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2cc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-12-41(59)13-10-37)57(77)64-27-49(72)65-42-14-15-44-40(25-42)29-70(53(44)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58-/m1/s1
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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412167
PNG
((3S)-2-((S)-3,3-dimethyl- 2-((S)-2- (methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C62H81FN10O7/c1-38-32-71(48(30-65-38)34-70-24-25-80-36-39(70)2)35-55(75)73-37-62(7,50-23-18-42(27-52(50)73)26-41-16-20-46(63)21-17-41)60(79)66-31-54(74)67-47-22-19-44-29-53(58(77)68-51-15-11-13-43-12-9-10-14-49(43)51)72(33-45(44)28-47)59(78)56(61(4,5)6)69-57(76)40(3)64-8/h9-10,12,14,16-23,27-28,38-40,48,51,53,56,64-65H,11,13,15,24-26,29-37H2,1-8H3,(H,66,79)(H,67,74)(H,68,77)(H,69,76)/t38-,39-,40+,48-,51-,53+,56-,62?/m1/s1
PDB

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n/an/a 8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412183
PNG
(US10398702, Example 22 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
Show InChI InChI=1S/C57H71F3N10O7/c1-33-27-68(41(25-62-33)29-67-20-21-77-31-34(67)2)30-48(72)70-32-57(7,43-19-14-37(23-46(43)70)22-36-12-16-39(58)17-13-36)55(76)63-26-47(71)64-40-18-15-38-28-69(54(75)51(56(4,5)6)66-52(73)35(3)61-8)50(42(38)24-40)53(74)65-49-44(59)10-9-11-45(49)60/h9-19,23-24,33-35,41,50-51,61-62H,20-22,25-32H2,1-8H3,(H,63,76)(H,64,71)(H,65,74)(H,66,73)/t33-,34-,35+,41-,50+,51-,57-/m1/s1
PDB

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UniChem
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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412176
PNG
(US10398702, Example 15 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34-,35+,42-,49+,51+,56-/m1/s1
PDB

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n/an/a 9n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412174
PNG
(US10398702, Example 13 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2cc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C59H73F3N10O8/c1-35-29-70(45(27-64-35)31-69-19-22-80-33-36(69)2)32-52(74)72-34-59(4,46-16-11-39(24-49(46)72)23-38-9-13-43(60)14-10-38)58(78)65-28-51(73)66-44-15-12-41-26-50(56(76)68-54-47(61)7-6-8-48(54)62)71(30-42(41)25-44)57(77)53(40-17-20-79-21-18-40)67-55(75)37(3)63-5/h6-16,24-25,35-37,40,45,50,53,63-64H,17-23,26-34H2,1-5H3,(H,65,78)(H,66,73)(H,67,75)(H,68,76)/t35-,36-,37+,45-,50+,53+,59?/m1/s1
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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412168
PNG
(N1-((S)-3-((2,6- difluorophenyl)carbamoyl)-2- ((S)...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CC(=O)NCCCC3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C61H77F3N10O8/c1-37-31-72(46(30-67-37)33-71-22-25-82-35-38(71)2)34-54(77)74-36-61(4,48-17-12-41(27-51(48)74)26-40-10-14-44(62)15-11-40)20-7-21-66-52(75)29-53(76)68-45-16-13-43-32-73(57(47(43)28-45)59(79)70-56-49(63)8-6-9-50(56)64)60(80)55(42-18-23-81-24-19-42)69-58(78)39(3)65-5/h6,8-17,27-28,37-39,42,46,55,57,65,67H,7,18-26,29-36H2,1-5H3,(H,66,75)(H,68,76)(H,69,78)(H,70,79)/t37-,38-,39+,46-,55+,57+,61?/m1/s1
PDB

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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412164
PNG
(US10398702, Example 3 | tert-Butyl (2R,5S)-4-[2-[3...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)NCCNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C62H82F2N10O6/c1-41-31-71(51(29-67-41)33-69-21-23-79-37-43(69)3)35-57(75)73-39-61(5,53-17-11-47(27-55(53)73)25-45-7-13-49(63)14-8-45)59(77)65-19-20-66-60(78)62(6)40-74(56-28-48(12-18-54(56)62)26-46-9-15-50(64)16-10-46)58(76)36-72-32-42(2)68-30-52(72)34-70-22-24-80-38-44(70)4/h7-18,27-28,41-44,51-52,67-68H,19-26,29-40H2,1-6H3,(H,65,77)(H,66,78)/t41-,42-,43-,44-,51-,52-,61?,62?/m1/s1
PDB

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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412177
PNG
(N-(4-(4-fluoro-3-((S)-2-((S)- 2-((S)-2- (methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cc(ccc1F)C(=O)Nc1ccc(NC(=O)C2(C)CN(C(=O)CN3C[C@@H](C)NC[C@@H]3CN3CCOC[C@H]3C)c3cc(Cc4ccc(F)cc4)ccc23)cc1
Show InChI InChI=1S/C63H74F2N10O8/c1-38-32-73(49(31-67-38)34-72-24-27-83-36-39(72)2)35-55(76)75-37-63(4,51-20-12-42(29-54(51)75)28-41-10-14-46(64)15-11-41)62(81)69-48-18-16-47(17-19-48)68-59(78)44-13-21-52(65)53(30-44)70-60(79)57-50-9-7-6-8-45(50)33-74(57)61(80)56(43-22-25-82-26-23-43)71-58(77)40(3)66-5/h6-21,29-30,38-40,43,49,56-57,66-67H,22-28,31-37H2,1-5H3,(H,68,78)(H,69,81)(H,70,79)(H,71,77)/t38-,39-,40+,49-,56+,57+,63?/m1/s1
PDB

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n/an/a 10n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412162
PNG
(N-((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-((S)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34-,35+,42-,49+,51+,56?/m1/s1
PDB

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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412180
PNG
(US10398702, Example 19 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2cc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-12-41(59)13-10-37)57(77)64-27-49(72)65-42-14-15-44-40(25-42)29-70(53(44)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58-/m1/s1
PDB

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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412179
PNG
(US10398702, Example 18 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CCCNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C60H75F3N10O8/c1-36-30-71(45(29-66-36)32-70-22-25-81-34-37(70)2)33-52(75)73-35-60(4,47-18-13-40(27-50(47)73)26-39-11-15-43(61)16-12-39)59(79)65-21-7-10-51(74)67-44-17-14-42-31-72(55(46(42)28-44)57(77)69-54-48(62)8-6-9-49(54)63)58(78)53(41-19-23-80-24-20-41)68-56(76)38(3)64-5/h6,8-9,11-18,27-28,36-38,41,45,53,55,64,66H,7,10,19-26,29-35H2,1-5H3,(H,65,79)(H,67,74)(H,68,76)(H,69,77)/t36-,37-,38+,45-,53+,55+,60-/m1/s1
PDB

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n/an/a 11n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412165
PNG
(N-(4-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)c3ccc(NC(=O)C4(C)CN(C(=O)CN5C[C@@H](C)NC[C@@H]5CN5CCOC[C@H]5C)c5cc(Cc6ccc(F)cc6)ccc45)cc3)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C63H73F3N10O8/c1-37-31-74(48(30-68-37)33-73-23-26-84-35-38(73)2)34-54(77)76-36-63(4,50-20-11-41(28-53(50)76)27-40-9-15-45(64)16-10-40)62(82)70-46-17-12-43(13-18-46)59(79)69-47-19-14-44-32-75(57(49(44)29-47)60(80)72-56-51(65)7-6-8-52(56)66)61(81)55(42-21-24-83-25-22-42)71-58(78)39(3)67-5/h6-20,28-29,37-39,42,48,55,57,67-68H,21-27,30-36H2,1-5H3,(H,69,79)(H,70,82)(H,71,78)(H,72,80)/t37-,38-,39+,48-,55+,57+,63?/m1/s1
PDB

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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412163
PNG
(N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58?/m1/s1
PDB

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n/an/a 13n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412173
PNG
((R)-N-((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)[C@@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34-,35+,42-,49+,51+,56+/m1/s1
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n/an/a 17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412172
PNG
((3S)-2-[(2S)-3,3-dimethyl-2- [[(2S)-2- (methylamin...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)CNC(=O)[C@@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C62H81FN10O7/c1-38-32-71(48(30-65-38)34-70-24-25-80-36-39(70)2)35-55(75)73-37-62(7,50-23-18-42(27-52(50)73)26-41-16-20-46(63)21-17-41)60(79)66-31-54(74)67-47-22-19-44-29-53(58(77)68-51-15-11-13-43-12-9-10-14-49(43)51)72(33-45(44)28-47)59(78)56(61(4,5)6)69-57(76)40(3)64-8/h9-10,12,14,16-23,27-28,38-40,48,51,53,56,64-65H,11,13,15,24-26,29-37H2,1-8H3,(H,66,79)(H,67,74)(H,68,77)(H,69,76)/t38-,39-,40+,48-,51-,53+,56-,62+/m1/s1
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n/an/a 18n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412175
PNG
(N-(2-(4-fluoro-3-((S)-2-((S)- 2-((S)-2- (methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cc(ccc1F)C(=O)NCCNC(=O)C1(C)CN(C(=O)CN2C[C@@H](C)NC[C@@H]2CN2CCOC[C@H]2C)c2cc(Cc3ccc(F)cc3)ccc12
Show InChI InChI=1S/C59H74F2N10O8/c1-36-30-69(45(29-65-36)32-68-22-25-79-34-37(68)2)33-51(72)71-35-59(4,47-16-12-40(27-50(47)71)26-39-10-14-44(60)15-11-39)58(77)64-21-20-63-55(74)42-13-17-48(61)49(28-42)66-56(75)53-46-9-7-6-8-43(46)31-70(53)57(76)52(41-18-23-78-24-19-41)67-54(73)38(3)62-5/h6-17,27-28,36-38,41,45,52-53,62,65H,18-26,29-35H2,1-5H3,(H,63,74)(H,64,77)(H,66,75)(H,67,73)/t36-,37-,38+,45-,52+,53+,59?/m1/s1
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n/an/a 24n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412168
PNG
(N1-((S)-3-((2,6- difluorophenyl)carbamoyl)-2- ((S)...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CC(=O)NCCCC3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C61H77F3N10O8/c1-37-31-72(46(30-67-37)33-71-22-25-82-35-38(71)2)34-54(77)74-36-61(4,48-17-12-41(27-51(48)74)26-40-10-14-44(62)15-11-40)20-7-21-66-52(75)29-53(76)68-45-16-13-43-32-73(57(47(43)28-45)59(79)70-56-49(63)8-6-9-50(56)64)60(80)55(42-18-23-81-24-19-42)69-58(78)39(3)65-5/h6,8-17,27-28,37-39,42,46,55,57,65,67H,7,18-26,29-36H2,1-5H3,(H,66,75)(H,68,76)(H,69,78)(H,70,79)/t37-,38-,39+,46-,55+,57+,61?/m1/s1
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n/an/a 26n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412174
PNG
(US10398702, Example 13 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2cc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C59H73F3N10O8/c1-35-29-70(45(27-64-35)31-69-19-22-80-33-36(69)2)32-52(74)72-34-59(4,46-16-11-39(24-49(46)72)23-38-9-13-43(60)14-10-38)58(78)65-28-51(73)66-44-15-12-41-26-50(56(76)68-54-47(61)7-6-8-48(54)62)71(30-42(41)25-44)57(77)53(40-17-20-79-21-18-40)67-55(75)37(3)63-5/h6-16,24-25,35-37,40,45,50,53,63-64H,17-23,26-34H2,1-5H3,(H,65,78)(H,66,73)(H,67,75)(H,68,76)/t35-,36-,37+,45-,50+,53+,59?/m1/s1
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n/an/a 29n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412187
PNG
(4-(6-(4-fluorobenzyl)-3- methyl-1-(2-((2R,5R)-5- m...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)Nc3ccc(cc3)C(O)=O)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C37H44FN5O5/c1-24-19-42(31(18-39-24)20-41-14-15-48-22-25(41)2)21-34(44)43-23-37(3,36(47)40-30-11-7-28(8-12-30)35(45)46)32-13-6-27(17-33(32)43)16-26-4-9-29(38)10-5-26/h4-13,17,24-25,31,39H,14-16,18-23H2,1-3H3,(H,40,47)(H,45,46)/t24-,25-,31-,37?/m1/s1
PDB

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n/an/a 32n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412177
PNG
(N-(4-(4-fluoro-3-((S)-2-((S)- 2-((S)-2- (methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cc(ccc1F)C(=O)Nc1ccc(NC(=O)C2(C)CN(C(=O)CN3C[C@@H](C)NC[C@@H]3CN3CCOC[C@H]3C)c3cc(Cc4ccc(F)cc4)ccc23)cc1
Show InChI InChI=1S/C63H74F2N10O8/c1-38-32-73(49(31-67-38)34-72-24-27-83-36-39(72)2)35-55(76)75-37-63(4,51-20-12-42(29-54(51)75)28-41-10-14-46(64)15-11-41)62(81)69-48-18-16-47(17-19-48)68-59(78)44-13-21-52(65)53(30-44)70-60(79)57-50-9-7-6-8-45(50)33-74(57)61(80)56(43-22-25-82-26-23-43)71-58(77)40(3)66-5/h6-21,29-30,38-40,43,49,56-57,66-67H,22-28,31-37H2,1-5H3,(H,68,78)(H,69,81)(H,70,79)(H,71,77)/t38-,39-,40+,49-,56+,57+,63?/m1/s1
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n/an/a 34n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412165
PNG
(N-(4-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)c3ccc(NC(=O)C4(C)CN(C(=O)CN5C[C@@H](C)NC[C@@H]5CN5CCOC[C@H]5C)c5cc(Cc6ccc(F)cc6)ccc45)cc3)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C63H73F3N10O8/c1-37-31-74(48(30-68-37)33-73-23-26-84-35-38(73)2)34-54(77)76-36-63(4,50-20-11-41(28-53(50)76)27-40-9-15-45(64)16-10-40)62(82)70-46-17-12-43(13-18-46)59(79)69-47-19-14-44-32-75(57(49(44)29-47)60(80)72-56-51(65)7-6-8-52(56)66)61(81)55(42-21-24-83-25-22-42)71-58(78)39(3)67-5/h6-20,28-29,37-39,42,48,55,57,67-68H,21-27,30-36H2,1-5H3,(H,69,79)(H,70,82)(H,71,78)(H,72,80)/t37-,38-,39+,48-,55+,57+,63?/m1/s1
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n/an/a 34.7n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412169
PNG
((3S)-N-[2-[[(3S)-3-[(2,6- difluorophenyl)carbamoyl...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58-/m1/s1
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n/an/a 34.8n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412183
PNG
(US10398702, Example 22 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F)C(C)(C)C
Show InChI InChI=1S/C57H71F3N10O7/c1-33-27-68(41(25-62-33)29-67-20-21-77-31-34(67)2)30-48(72)70-32-57(7,43-19-14-37(23-46(43)70)22-36-12-16-39(58)17-13-36)55(76)63-26-47(71)64-40-18-15-38-28-69(54(75)51(56(4,5)6)66-52(73)35(3)61-8)50(42(38)24-40)53(74)65-49-44(59)10-9-11-45(49)60/h9-19,23-24,33-35,41,50-51,61-62H,20-22,25-32H2,1-8H3,(H,63,76)(H,64,71)(H,65,74)(H,66,73)/t33-,34-,35+,41-,50+,51-,57-/m1/s1
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412177
PNG
(N-(4-(4-fluoro-3-((S)-2-((S)- 2-((S)-2- (methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cc(ccc1F)C(=O)Nc1ccc(NC(=O)C2(C)CN(C(=O)CN3C[C@@H](C)NC[C@@H]3CN3CCOC[C@H]3C)c3cc(Cc4ccc(F)cc4)ccc23)cc1
Show InChI InChI=1S/C63H74F2N10O8/c1-38-32-73(49(31-67-38)34-72-24-27-83-36-39(72)2)35-55(76)75-37-63(4,51-20-12-42(29-54(51)75)28-41-10-14-46(64)15-11-41)62(81)69-48-18-16-47(17-19-48)68-59(78)44-13-21-52(65)53(30-44)70-60(79)57-50-9-7-6-8-45(50)33-74(57)61(80)56(43-22-25-82-26-23-43)71-58(77)40(3)66-5/h6-21,29-30,38-40,43,49,56-57,66-67H,22-28,31-37H2,1-5H3,(H,68,78)(H,69,81)(H,70,79)(H,71,77)/t38-,39-,40+,49-,56+,57+,63?/m1/s1
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n/an/a 36n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412175
PNG
(N-(2-(4-fluoro-3-((S)-2-((S)- 2-((S)-2- (methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cc(ccc1F)C(=O)NCCNC(=O)C1(C)CN(C(=O)CN2C[C@@H](C)NC[C@@H]2CN2CCOC[C@H]2C)c2cc(Cc3ccc(F)cc3)ccc12
Show InChI InChI=1S/C59H74F2N10O8/c1-36-30-69(45(29-65-36)32-68-22-25-79-34-37(68)2)33-51(72)71-35-59(4,47-16-12-40(27-50(47)71)26-39-10-14-44(60)15-11-39)58(77)64-21-20-63-55(74)42-13-17-48(61)49(28-42)66-56(75)53-46-9-7-6-8-43(46)31-70(53)57(76)52(41-18-23-78-24-19-41)67-54(73)38(3)62-5/h6-17,27-28,36-38,41,45,52-53,62,65H,18-26,29-35H2,1-5H3,(H,63,74)(H,64,77)(H,66,75)(H,67,73)/t36-,37-,38+,45-,52+,53+,59?/m1/s1
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n/an/a 36n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412186
PNG
(1-(6-(4-fluorobenzyl)-3- (hydroxymethyl)-3- methyl...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(CO)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C30H41FN4O3/c1-21-15-34(26(14-32-21)16-33-10-11-38-18-22(33)2)17-29(37)35-19-30(3,20-36)27-9-6-24(13-28(27)35)12-23-4-7-25(31)8-5-23/h4-9,13,21-22,26,32,36H,10-12,14-20H2,1-3H3/t21-,22-,26-,30?/m1/s1
PDB

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n/an/a 38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412184
PNG
(N-(2-aminoethyl)-6-(4- fluorobenzyl)-3-methyl-1- (...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)NCCN)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C32H45FN6O3/c1-22-17-38(27(16-36-22)18-37-12-13-42-20-23(37)2)19-30(40)39-21-32(3,31(41)35-11-10-34)28-9-6-25(15-29(28)39)14-24-4-7-26(33)8-5-24/h4-9,15,22-23,27,36H,10-14,16-21,34H2,1-3H3,(H,35,41)/t22-,23-,27-,32?/m1/s1
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n/an/a 41n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412174
PNG
(US10398702, Example 13 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2cc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C59H73F3N10O8/c1-35-29-70(45(27-64-35)31-69-19-22-80-33-36(69)2)32-52(74)72-34-59(4,46-16-11-39(24-49(46)72)23-38-9-13-43(60)14-10-38)58(78)65-28-51(73)66-44-15-12-41-26-50(56(76)68-54-47(61)7-6-8-48(54)62)71(30-42(41)25-44)57(77)53(40-17-20-79-21-18-40)67-55(75)37(3)63-5/h6-16,24-25,35-37,40,45,50,53,63-64H,17-23,26-34H2,1-5H3,(H,65,78)(H,66,73)(H,67,75)(H,68,76)/t35-,36-,37+,45-,50+,53+,59?/m1/s1
PDB

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n/an/a 48n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412187
PNG
(4-(6-(4-fluorobenzyl)-3- methyl-1-(2-((2R,5R)-5- m...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)Nc3ccc(cc3)C(O)=O)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C37H44FN5O5/c1-24-19-42(31(18-39-24)20-41-14-15-48-22-25(41)2)21-34(44)43-23-37(3,36(47)40-30-11-7-28(8-12-30)35(45)46)32-13-6-27(17-33(32)43)16-26-4-9-29(38)10-5-26/h4-13,17,24-25,31,39H,14-16,18-23H2,1-3H3,(H,40,47)(H,45,46)/t24-,25-,31-,37?/m1/s1
PDB

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n/an/a 54n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412188
PNG
(2-(6-(4-fluorobenzyl)-3- methyl-1-(2-((2R,5R)-5- m...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)NCC(O)=O)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C32H42FN5O5/c1-21-16-37(26(14-34-21)17-36-10-11-43-19-22(36)2)18-29(39)38-20-32(3,31(42)35-15-30(40)41)27-9-6-24(13-28(27)38)12-23-4-7-25(33)8-5-23/h4-9,13,21-22,26,34H,10-12,14-20H2,1-3H3,(H,35,42)(H,40,41)/t21-,22-,26-,32?/m1/s1
PDB

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US Patent
n/an/a 56n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412182
PNG
(US10398702, Example 21 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C57H71F3N10O7/c1-8-33(2)50(65-53(73)36(5)61-7)55(75)69-28-39-15-18-41(24-43(39)52(69)54(74)66-51-45(59)10-9-11-46(51)60)64-48(71)26-63-56(76)57(6)32-70(47-23-38(14-19-44(47)57)22-37-12-16-40(58)17-13-37)49(72)30-68-27-34(3)62-25-42(68)29-67-20-21-77-31-35(67)4/h9-19,23-24,33-36,42,50,52,61-62H,8,20-22,25-32H2,1-7H3,(H,63,76)(H,64,71)(H,65,73)(H,66,74)/t33-,34+,35+,36-,42+,50-,52-,57+/m0/s1
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n/an/a 60n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412185
PNG
((S)-6-(4-fluorobenzyl)-3- methyl-1-(2-((2R,5R)-5- ...)
Show SMILES C[C@@H]1CN(CC(=O)N2C[C@@](C)(C(O)=O)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C30H39FN4O4/c1-20-15-34(25(14-32-20)16-33-10-11-39-18-21(33)2)17-28(36)35-19-30(3,29(37)38)26-9-6-23(13-27(26)35)12-22-4-7-24(31)8-5-22/h4-9,13,20-21,25,32H,10-12,14-19H2,1-3H3,(H,37,38)/t20-,21-,25-,30-/m1/s1
PDB

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US Patent
n/an/a 68n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412163
PNG
(N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58?/m1/s1
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n/an/a 72.1n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412184
PNG
(N-(2-aminoethyl)-6-(4- fluorobenzyl)-3-methyl-1- (...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)NCCN)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C32H45FN6O3/c1-22-17-38(27(16-36-22)18-37-12-13-42-20-23(37)2)19-30(40)39-21-32(3,31(41)35-11-10-34)28-9-6-25(15-29(28)39)14-24-4-7-26(33)8-5-24/h4-9,15,22-23,27,36H,10-14,16-21,34H2,1-3H3,(H,35,41)/t22-,23-,27-,32?/m1/s1
PDB

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US Patent
n/an/a 81n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412170
PNG
((3R)-N-[2-[[(3S)-3-[(2,6- difluorophenyl)carbamoyl...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58+/m1/s1
PDB

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n/an/a 81n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412188
PNG
(2-(6-(4-fluorobenzyl)-3- methyl-1-(2-((2R,5R)-5- m...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)NCC(O)=O)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C32H42FN5O5/c1-21-16-37(26(14-34-21)17-36-10-11-43-19-22(36)2)18-29(39)38-20-32(3,31(42)35-15-30(40)41)27-9-6-24(13-28(27)38)12-23-4-7-25(33)8-5-23/h4-9,13,21-22,26,34H,10-12,14-20H2,1-3H3,(H,35,42)(H,40,41)/t21-,22-,26-,32?/m1/s1
PDB

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n/an/a 100n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412186
PNG
(1-(6-(4-fluorobenzyl)-3- (hydroxymethyl)-3- methyl...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(CO)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C30H41FN4O3/c1-21-15-34(26(14-32-21)16-33-10-11-38-18-22(33)2)17-29(37)35-19-30(3,20-36)27-9-6-24(13-28(27)35)12-23-4-7-25(31)8-5-23/h4-9,13,21-22,26,32,36H,10-12,14-20H2,1-3H3/t21-,22-,26-,30?/m1/s1
PDB

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US Patent
n/an/a 103n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412173
PNG
((R)-N-((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)[C@@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34-,35+,42-,49+,51+,56+/m1/s1
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n/an/a 105n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412168
PNG
(N1-((S)-3-((2,6- difluorophenyl)carbamoyl)-2- ((S)...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CC(=O)NCCCC3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C61H77F3N10O8/c1-37-31-72(46(30-67-37)33-71-22-25-82-35-38(71)2)34-54(77)74-36-61(4,48-17-12-41(27-51(48)74)26-40-10-14-44(62)15-11-40)20-7-21-66-52(75)29-53(76)68-45-16-13-43-32-73(57(47(43)28-45)59(79)70-56-49(63)8-6-9-50(56)64)60(80)55(42-18-23-81-24-19-42)69-58(78)39(3)65-5/h6,8-17,27-28,37-39,42,46,55,57,65,67H,7,18-26,29-36H2,1-5H3,(H,66,75)(H,68,76)(H,69,78)(H,70,79)/t37-,38-,39+,46-,55+,57+,61?/m1/s1
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n/an/a 107n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR3 (aa 241-356)


(Homo sapiens (Human))
BDBM412170
PNG
((3R)-N-[2-[[(3S)-3-[(2,6- difluorophenyl)carbamoyl...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58+/m1/s1
PDB

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n/an/a 108n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 13.3 nanomolar BIR3 domain, corresponding to amino acids 241-356 of XIAP, was mixed with 25.2 nM of the peptide AVPIAQKSEK-(ε...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412181
PNG
((S)-N-(2-(((S)-3-((2,6- difluorophenyl)carbamoyl)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H]([C@@H](C)OC)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H69F3N10O8/c1-32-26-67(41(24-61-32)28-66-19-20-77-30-33(66)2)29-48(71)69-31-56(5,43-18-13-37(22-46(43)69)21-36-11-15-39(57)16-12-36)55(75)62-25-47(70)63-40-17-14-38-27-68(54(74)49(35(4)76-7)64-52(72)34(3)60-6)51(42(38)23-40)53(73)65-50-44(58)9-8-10-45(50)59/h8-18,22-23,32-35,41,49,51,60-61H,19-21,24-31H2,1-7H3,(H,62,75)(H,63,70)(H,64,72)(H,65,73)/t32-,33-,34+,35-,41-,49+,51+,56-/m1/s1
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n/an/a 110n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412179
PNG
(US10398702, Example 18 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CCCNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C60H75F3N10O8/c1-36-30-71(45(29-66-36)32-70-22-25-81-34-37(70)2)33-52(75)73-35-60(4,47-18-13-40(27-50(47)73)26-39-11-15-43(61)16-12-39)59(79)65-21-7-10-51(74)67-44-17-14-42-31-72(55(46(42)28-44)57(77)69-54-48(62)8-6-9-49(54)63)58(78)53(41-19-23-80-24-20-41)68-56(76)38(3)64-5/h6,8-9,11-18,27-28,36-38,41,45,53,55,64,66H,7,10,19-26,29-35H2,1-5H3,(H,65,79)(H,67,74)(H,68,76)(H,69,77)/t36-,37-,38+,45-,53+,55+,60-/m1/s1
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n/an/a 116n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412173
PNG
((R)-N-((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)[C@@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34-,35+,42-,49+,51+,56+/m1/s1
PDB

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US Patent
n/an/a 160n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412176
PNG
(US10398702, Example 15 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34-,35+,42-,49+,51+,56-/m1/s1
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UniChem
US Patent
n/an/a 177n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412162
PNG
(N-((S)-3-((2,6- difluorophenyl)carbamoyl)- 2-((S)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C56H68F3N9O7/c1-33-27-66(42(26-61-33)29-65-19-22-75-31-34(65)2)30-48(69)68-32-56(4,44-16-11-37(24-47(44)68)23-36-9-13-40(57)14-10-36)55(73)62-41-15-12-39-28-67(51(43(39)25-41)53(71)64-50-45(58)7-6-8-46(50)59)54(72)49(38-17-20-74-21-18-38)63-52(70)35(3)60-5/h6-16,24-25,33-35,38,42,49,51,60-61H,17-23,26-32H2,1-5H3,(H,62,73)(H,63,70)(H,64,71)/t33-,34-,35+,42-,49+,51+,56?/m1/s1
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n/an/a 178n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412170
PNG
((3R)-N-[2-[[(3S)-3-[(2,6- difluorophenyl)carbamoyl...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CNC(=O)[C@@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-13-41(59)14-10-37)57(77)64-27-49(72)65-42-15-12-40-29-70(53(44(40)25-42)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58+/m1/s1
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n/an/a 182n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412178
PNG
(US10398702, Example 17 | tert-Butyl N-[(1 S)-2-[[(...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccc(NC(=O)CCNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)cc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C59H73F3N10O8/c1-35-29-70(44(28-65-35)31-69-21-24-80-33-36(69)2)32-51(74)72-34-59(4,46-16-11-39(26-49(46)72)25-38-9-13-42(60)14-10-38)58(78)64-20-17-50(73)66-43-15-12-41-30-71(54(45(41)27-43)56(76)68-53-47(61)7-6-8-48(53)62)57(77)52(40-18-22-79-23-19-40)67-55(75)37(3)63-5/h6-16,26-27,35-37,40,44,52,54,63,65H,17-25,28-34H2,1-5H3,(H,64,78)(H,66,73)(H,67,75)(H,68,76)/t35-,36-,37+,44-,52+,54+,59-/m1/s1
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n/an/a 203n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir3


(Homo sapiens (Human))
BDBM412185
PNG
((S)-6-(4-fluorobenzyl)-3- methyl-1-(2-((2R,5R)-5- ...)
Show SMILES C[C@@H]1CN(CC(=O)N2C[C@@](C)(C(O)=O)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C30H39FN4O4/c1-20-15-34(25(14-32-20)16-33-10-11-39-18-21(33)2)17-28(36)35-19-30(3,29(37)38)26-9-6-23(13-27(26)35)12-22-4-7-24(31)8-5-22/h4-9,13,20-21,25,32H,10-12,14-19H2,1-3H3,(H,37,38)/t20-,21-,25-,30-/m1/s1
PDB

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n/an/a 218n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir3 assay, 25.5 nanomolar BIR3 domain, corresponding to amino acids 260-352 of cIAP, was mixed with 41 nM of the peptide AVPIAQKSEK-(ε-...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412177
PNG
(N-(4-(4-fluoro-3-((S)-2-((S)- 2-((S)-2- (methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cc(ccc1F)C(=O)Nc1ccc(NC(=O)C2(C)CN(C(=O)CN3C[C@@H](C)NC[C@@H]3CN3CCOC[C@H]3C)c3cc(Cc4ccc(F)cc4)ccc23)cc1
Show InChI InChI=1S/C63H74F2N10O8/c1-38-32-73(49(31-67-38)34-72-24-27-83-36-39(72)2)35-55(76)75-37-63(4,51-20-12-42(29-54(51)75)28-41-10-14-46(64)15-11-41)62(81)69-48-18-16-47(17-19-48)68-59(78)44-13-21-52(65)53(30-44)70-60(79)57-50-9-7-6-8-45(50)33-74(57)61(80)56(43-22-25-82-26-23-43)71-58(77)40(3)66-5/h6-21,29-30,38-40,43,49,56-57,66-67H,22-28,31-37H2,1-5H3,(H,68,78)(H,69,81)(H,70,79)(H,71,77)/t38-,39-,40+,49-,56+,57+,63?/m1/s1
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n/an/a 327n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412180
PNG
(US10398702, Example 19 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2cc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C58H71F3N10O8/c1-34-28-69(43(26-63-34)30-68-19-22-79-32-35(68)2)31-50(73)71-33-58(4,45-16-11-38(24-48(45)71)23-37-9-12-41(59)13-10-37)57(77)64-27-49(72)65-42-14-15-44-40(25-42)29-70(53(44)55(75)67-52-46(60)7-6-8-47(52)61)56(76)51(39-17-20-78-21-18-39)66-54(74)36(3)62-5/h6-16,24-25,34-36,39,43,51,53,62-63H,17-23,26-33H2,1-5H3,(H,64,77)(H,65,72)(H,66,74)(H,67,75)/t34-,35-,36+,43-,51+,53+,58-/m1/s1
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n/an/a 429n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412174
PNG
(US10398702, Example 13 | tert-Butyl (2R,5S)-4-[2-[...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2cc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C59H73F3N10O8/c1-35-29-70(45(27-64-35)31-69-19-22-80-33-36(69)2)32-52(74)72-34-59(4,46-16-11-39(24-49(46)72)23-38-9-13-43(60)14-10-38)58(78)65-28-51(73)66-44-15-12-41-26-50(56(76)68-54-47(61)7-6-8-48(54)62)71(30-42(41)25-44)57(77)53(40-17-20-79-21-18-40)67-55(75)37(3)63-5/h6-16,24-25,35-37,40,45,50,53,63-64H,17-23,26-34H2,1-5H3,(H,65,78)(H,66,73)(H,67,75)(H,68,76)/t35-,36-,37+,45-,50+,53+,59?/m1/s1
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n/an/a 970n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412171
PNG
((3S)-2-[(2S)-3,3-dimethyl- 2-[[(2S)-2- (methylamin...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C62H81FN10O7/c1-38-32-71(48(30-65-38)34-70-24-25-80-36-39(70)2)35-55(75)73-37-62(7,50-23-18-42(27-52(50)73)26-41-16-20-46(63)21-17-41)60(79)66-31-54(74)67-47-22-19-44-29-53(58(77)68-51-15-11-13-43-12-9-10-14-49(43)51)72(33-45(44)28-47)59(78)56(61(4,5)6)69-57(76)40(3)64-8/h9-10,12,14,16-23,27-28,38-40,48,51,53,56,64-65H,11,13,15,24-26,29-37H2,1-8H3,(H,66,79)(H,67,74)(H,68,77)(H,69,76)/t38-,39-,40+,48-,51-,53+,56-,62-/m1/s1
PDB

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n/an/a 1.26E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412172
PNG
((3S)-2-[(2S)-3,3-dimethyl-2- [[(2S)-2- (methylamin...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)CNC(=O)[C@@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C62H81FN10O7/c1-38-32-71(48(30-65-38)34-70-24-25-80-36-39(70)2)35-55(75)73-37-62(7,50-23-18-42(27-52(50)73)26-41-16-20-46(63)21-17-41)60(79)66-31-54(74)67-47-22-19-44-29-53(58(77)68-51-15-11-13-43-12-9-10-14-49(43)51)72(33-45(44)28-47)59(78)56(61(4,5)6)69-57(76)40(3)64-8/h9-10,12,14,16-23,27-28,38-40,48,51,53,56,64-65H,11,13,15,24-26,29-37H2,1-8H3,(H,66,79)(H,67,74)(H,68,77)(H,69,76)/t38-,39-,40+,48-,51-,53+,56-,62+/m1/s1
PDB

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n/an/a 1.38E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412166
PNG
((3S)-2-((S)-3,3-dimethyl-2- ((S)-2- (methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C60H78FN9O6/c1-37-31-68(47(30-63-37)33-67-24-25-76-35-38(67)2)34-53(71)70-36-60(7,49-23-18-41(27-51(49)70)26-40-16-20-45(61)21-17-40)58(75)64-46-22-19-43-29-52(56(73)65-50-15-11-13-42-12-9-10-14-48(42)50)69(32-44(43)28-46)57(74)54(59(4,5)6)66-55(72)39(3)62-8/h9-10,12,14,16-23,27-28,37-39,47,50,52,54,62-63H,11,13,15,24-26,29-36H2,1-8H3,(H,64,75)(H,65,73)(H,66,72)/t37-,38-,39+,47-,50-,52?,54-,60?/m1/s1
PDB

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n/an/a 1.51E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412171
PNG
((3S)-2-[(2S)-3,3-dimethyl- 2-[[(2S)-2- (methylamin...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)CNC(=O)[C@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C62H81FN10O7/c1-38-32-71(48(30-65-38)34-70-24-25-80-36-39(70)2)35-55(75)73-37-62(7,50-23-18-42(27-52(50)73)26-41-16-20-46(63)21-17-41)60(79)66-31-54(74)67-47-22-19-44-29-53(58(77)68-51-15-11-13-43-12-9-10-14-49(43)51)72(33-45(44)28-47)59(78)56(61(4,5)6)69-57(76)40(3)64-8/h9-10,12,14,16-23,27-28,38-40,48,51,53,56,64-65H,11,13,15,24-26,29-37H2,1-8H3,(H,66,79)(H,67,74)(H,68,77)(H,69,76)/t38-,39-,40+,48-,51-,53+,56-,62-/m1/s1
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US Patent
n/an/a 1.62E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412167
PNG
((3S)-2-((S)-3,3-dimethyl- 2-((S)-2- (methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C62H81FN10O7/c1-38-32-71(48(30-65-38)34-70-24-25-80-36-39(70)2)35-55(75)73-37-62(7,50-23-18-42(27-52(50)73)26-41-16-20-46(63)21-17-41)60(79)66-31-54(74)67-47-22-19-44-29-53(58(77)68-51-15-11-13-43-12-9-10-14-49(43)51)72(33-45(44)28-47)59(78)56(61(4,5)6)69-57(76)40(3)64-8/h9-10,12,14,16-23,27-28,38-40,48,51,53,56,64-65H,11,13,15,24-26,29-37H2,1-8H3,(H,66,79)(H,67,74)(H,68,77)(H,69,76)/t38-,39-,40+,48-,51-,53+,56-,62?/m1/s1
PDB

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UniChem
US Patent
n/an/a 1.64E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412175
PNG
(N-(2-(4-fluoro-3-((S)-2-((S)- 2-((S)-2- (methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCOCC1)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cc(ccc1F)C(=O)NCCNC(=O)C1(C)CN(C(=O)CN2C[C@@H](C)NC[C@@H]2CN2CCOC[C@H]2C)c2cc(Cc3ccc(F)cc3)ccc12
Show InChI InChI=1S/C59H74F2N10O8/c1-36-30-69(45(29-65-36)32-68-22-25-79-34-37(68)2)33-51(72)71-35-59(4,47-16-12-40(27-50(47)71)26-39-10-14-44(60)15-11-39)58(77)64-21-20-63-55(74)42-13-17-48(61)49(28-42)66-56(75)53-46-9-7-6-8-43(46)31-70(53)57(76)52(41-18-23-78-24-19-41)67-54(73)38(3)62-5/h6-17,27-28,36-38,41,45,52-53,62,65H,18-26,29-35H2,1-5H3,(H,63,74)(H,64,77)(H,66,75)(H,67,73)/t36-,37-,38+,45-,52+,53+,59?/m1/s1
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UniChem
US Patent
n/an/a 1.71E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412166
PNG
((3S)-2-((S)-3,3-dimethyl-2- ((S)-2- (methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2CC1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C60H78FN9O6/c1-37-31-68(47(30-63-37)33-67-24-25-76-35-38(67)2)34-53(71)70-36-60(7,49-23-18-41(27-51(49)70)26-40-16-20-45(61)21-17-40)58(75)64-46-22-19-43-29-52(56(73)65-50-15-11-13-42-12-9-10-14-48(42)50)69(32-44(43)28-46)57(74)54(59(4,5)6)66-55(72)39(3)62-8/h9-10,12,14,16-23,27-28,37-39,47,50,52,54,62-63H,11,13,15,24-26,29-36H2,1-8H3,(H,64,75)(H,65,73)(H,66,72)/t37-,38-,39+,47-,50-,52?,54-,60?/m1/s1
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US Patent
n/an/a 2.28E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412167
PNG
((3S)-2-((S)-3,3-dimethyl- 2-((S)-2- (methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)CNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C62H81FN10O7/c1-38-32-71(48(30-65-38)34-70-24-25-80-36-39(70)2)35-55(75)73-37-62(7,50-23-18-42(27-52(50)73)26-41-16-20-46(63)21-17-41)60(79)66-31-54(74)67-47-22-19-44-29-53(58(77)68-51-15-11-13-43-12-9-10-14-49(43)51)72(33-45(44)28-47)59(78)56(61(4,5)6)69-57(76)40(3)64-8/h9-10,12,14,16-23,27-28,38-40,48,51,53,56,64-65H,11,13,15,24-26,29-37H2,1-8H3,(H,66,79)(H,67,74)(H,68,77)(H,69,76)/t38-,39-,40+,48-,51-,53+,56-,62?/m1/s1
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US Patent
n/an/a 2.33E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412172
PNG
((3S)-2-[(2S)-3,3-dimethyl-2- [[(2S)-2- (methylamin...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1Cc2cc(NC(=O)CNC(=O)[C@@]3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)ccc2C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C62H81FN10O7/c1-38-32-71(48(30-65-38)34-70-24-25-80-36-39(70)2)35-55(75)73-37-62(7,50-23-18-42(27-52(50)73)26-41-16-20-46(63)21-17-41)60(79)66-31-54(74)67-47-22-19-44-29-53(58(77)68-51-15-11-13-43-12-9-10-14-49(43)51)72(33-45(44)28-47)59(78)56(61(4,5)6)69-57(76)40(3)64-8/h9-10,12,14,16-23,27-28,38-40,48,51,53,56,64-65H,11,13,15,24-26,29-37H2,1-8H3,(H,66,79)(H,67,74)(H,68,77)(H,69,76)/t38-,39-,40+,48-,51-,53+,56-,62+/m1/s1
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US Patent
n/an/a 6.99E+3n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412164
PNG
(US10398702, Example 3 | tert-Butyl (2R,5S)-4-[2-[3...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)NCCNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C62H82F2N10O6/c1-41-31-71(51(29-67-41)33-69-21-23-79-37-43(69)3)35-57(75)73-39-61(5,53-17-11-47(27-55(53)73)25-45-7-13-49(63)14-8-45)59(77)65-19-20-66-60(78)62(6)40-74(56-28-48(12-18-54(56)62)26-46-9-15-50(64)16-10-46)58(76)36-72-32-42(2)68-30-52(72)34-70-22-24-80-38-44(70)4/h7-18,27-28,41-44,51-52,67-68H,19-26,29-40H2,1-6H3,(H,65,77)(H,66,78)/t41-,42-,43-,44-,51-,52-,61?,62?/m1/s1
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UniChem
US Patent
n/an/a 2.27E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412186
PNG
(1-(6-(4-fluorobenzyl)-3- (hydroxymethyl)-3- methyl...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(CO)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C30H41FN4O3/c1-21-15-34(26(14-32-21)16-33-10-11-38-18-22(33)2)17-29(37)35-19-30(3,20-36)27-9-6-24(13-28(27)35)12-23-4-7-25(31)8-5-23/h4-9,13,21-22,26,32,36H,10-12,14-20H2,1-3H3/t21-,22-,26-,30?/m1/s1
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UniChem
US Patent
n/an/a 2.90E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412185
PNG
((S)-6-(4-fluorobenzyl)-3- methyl-1-(2-((2R,5R)-5- ...)
Show SMILES C[C@@H]1CN(CC(=O)N2C[C@@](C)(C(O)=O)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C30H39FN4O4/c1-20-15-34(25(14-32-20)16-33-10-11-39-18-21(33)2)17-28(36)35-19-30(3,29(37)38)26-9-6-23(13-27(26)35)12-22-4-7-24(31)8-5-22/h4-9,13,20-21,25,32H,10-12,14-19H2,1-3H3,(H,37,38)/t20-,21-,25-,30-/m1/s1
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UniChem
US Patent
n/an/a 3.93E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412187
PNG
(4-(6-(4-fluorobenzyl)-3- methyl-1-(2-((2R,5R)-5- m...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)Nc3ccc(cc3)C(O)=O)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C37H44FN5O5/c1-24-19-42(31(18-39-24)20-41-14-15-48-22-25(41)2)21-34(44)43-23-37(3,36(47)40-30-11-7-28(8-12-30)35(45)46)32-13-6-27(17-33(32)43)16-26-4-9-29(38)10-5-26/h4-13,17,24-25,31,39H,14-16,18-23H2,1-3H3,(H,40,47)(H,45,46)/t24-,25-,31-,37?/m1/s1
PDB

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US Patent
n/an/a 4.27E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412188
PNG
(2-(6-(4-fluorobenzyl)-3- methyl-1-(2-((2R,5R)-5- m...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)NCC(O)=O)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C32H42FN5O5/c1-21-16-37(26(14-34-21)17-36-10-11-43-19-22(36)2)18-29(39)38-20-32(3,31(42)35-15-30(40)41)27-9-6-24(13-28(27)38)12-23-4-7-25(33)8-5-23/h4-9,13,21-22,26,34H,10-12,14-20H2,1-3H3,(H,35,42)(H,40,41)/t21-,22-,26-,32?/m1/s1
PDB

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UniChem
US Patent
n/an/a 4.27E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412187
PNG
(4-(6-(4-fluorobenzyl)-3- methyl-1-(2-((2R,5R)-5- m...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)Nc3ccc(cc3)C(O)=O)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C37H44FN5O5/c1-24-19-42(31(18-39-24)20-41-14-15-48-22-25(41)2)21-34(44)43-23-37(3,36(47)40-30-11-7-28(8-12-30)35(45)46)32-13-6-27(17-33(32)43)16-26-4-9-29(38)10-5-26/h4-13,17,24-25,31,39H,14-16,18-23H2,1-3H3,(H,40,47)(H,45,46)/t24-,25-,31-,37?/m1/s1
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US Patent
n/an/a 4.76E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412185
PNG
((S)-6-(4-fluorobenzyl)-3- methyl-1-(2-((2R,5R)-5- ...)
Show SMILES C[C@@H]1CN(CC(=O)N2C[C@@](C)(C(O)=O)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C30H39FN4O4/c1-20-15-34(25(14-32-20)16-33-10-11-39-18-21(33)2)17-28(36)35-19-30(3,29(37)38)26-9-6-23(13-27(26)35)12-22-4-7-24(31)8-5-22/h4-9,13,20-21,25,32H,10-12,14-19H2,1-3H3,(H,37,38)/t20-,21-,25-,30-/m1/s1
PDB

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US Patent
n/an/a>5.42E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412186
PNG
(1-(6-(4-fluorobenzyl)-3- (hydroxymethyl)-3- methyl...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(CO)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C30H41FN4O3/c1-21-15-34(26(14-32-21)16-33-10-11-38-18-22(33)2)17-29(37)35-19-30(3,20-36)27-9-6-24(13-28(27)35)12-23-4-7-25(31)8-5-23/h4-9,13,21-22,26,32,36H,10-12,14-20H2,1-3H3/t21-,22-,26-,30?/m1/s1
PDB

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US Patent
n/an/a>5.42E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412184
PNG
(N-(2-aminoethyl)-6-(4- fluorobenzyl)-3-methyl-1- (...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)NCCN)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C32H45FN6O3/c1-22-17-38(27(16-36-22)18-37-12-13-42-20-23(37)2)19-30(40)39-21-32(3,31(41)35-11-10-34)28-9-6-25(15-29(28)39)14-24-4-7-26(33)8-5-24/h4-9,15,22-23,27,36H,10-14,16-21,34H2,1-3H3,(H,35,41)/t22-,23-,27-,32?/m1/s1
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US Patent
n/an/a>5.42E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412164
PNG
(US10398702, Example 3 | tert-Butyl (2R,5S)-4-[2-[3...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)NCCNC(=O)C3(C)CN(C(=O)CN4C[C@@H](C)NC[C@@H]4CN4CCOC[C@H]4C)c4cc(Cc5ccc(F)cc5)ccc34)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C62H82F2N10O6/c1-41-31-71(51(29-67-41)33-69-21-23-79-37-43(69)3)35-57(75)73-39-61(5,53-17-11-47(27-55(53)73)25-45-7-13-49(63)14-8-45)59(77)65-19-20-66-60(78)62(6)40-74(56-28-48(12-18-54(56)62)26-46-9-15-50(64)16-10-46)58(76)36-72-32-42(2)68-30-52(72)34-70-22-24-80-38-44(70)4/h7-18,27-28,41-44,51-52,67-68H,19-26,29-40H2,1-6H3,(H,65,77)(H,66,78)/t41-,42-,43-,44-,51-,52-,61?,62?/m1/s1
PDB

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UniChem
US Patent
n/an/a>5.42E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
BIR2 (aa 124-240)


(Homo sapiens (Human))
BDBM412184
PNG
(N-(2-aminoethyl)-6-(4- fluorobenzyl)-3-methyl-1- (...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)NCCN)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C32H45FN6O3/c1-22-17-38(27(16-36-22)18-37-12-13-42-20-23(37)2)19-30(40)39-21-32(3,31(41)35-11-10-34)28-9-6-25(15-29(28)39)14-24-4-7-26(33)8-5-24/h4-9,15,22-23,27,36H,10-14,16-21,34H2,1-3H3,(H,35,41)/t22-,23-,27-,32?/m1/s1
PDB

GoogleScholar
UniChem
US Patent
n/an/a>5.42E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 3.5 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine disclosed as SEQ ID NO: 25), corresponding to amino acids 124-240 ...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
CIAP Bir2


(Homo sapiens (Human))
BDBM412188
PNG
(2-(6-(4-fluorobenzyl)-3- methyl-1-(2-((2R,5R)-5- m...)
Show SMILES C[C@@H]1CN(CC(=O)N2CC(C)(C(=O)NCC(O)=O)c3ccc(Cc4ccc(F)cc4)cc23)[C@@H](CN2CCOC[C@H]2C)CN1
Show InChI InChI=1S/C32H42FN5O5/c1-21-16-37(26(14-34-21)17-36-10-11-43-19-22(36)2)18-29(39)38-20-32(3,31(42)35-15-30(40)41)27-9-6-24(13-28(27)38)12-23-4-7-25(33)8-5-23/h4-9,13,21-22,26,34H,10-12,14-20H2,1-3H3,(H,35,42)(H,40,41)/t21-,22-,26-,32?/m1/s1
GoogleScholar
UniChem
US Patent
n/an/a>5.42E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
For the Bir2 assay, 12 nanomolar of 6 Histidine-tagged BIR2 domain (6 Histidine38 disclosed as SEQ ID NO: 25), corresponding to amino acids 174-256...


US Patent US10398702 (2019)


BindingDB Entry DOI: 10.7270/Q2VH5R67
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%