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Compile Data Set for Download or QSAR

Found 243 hits Enz. Inhib. hit(s) with Target = 'E3 ubiquitin-protein ligase XIAP (BIR2)' AND taxid = 0   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
XIAP protein BIR2


(Artificial Sequence)
BDBM240885
PNG
(US9409888, 9)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc3cc(ccc3c2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C62H58Br2N8O8/c1-35(65-3)57(73)67-49-33-71(53-13-9-7-11-51(53)69(61(49)77)31-47-45-23-21-43(63)29-39(45)19-25-55(47)79-5)59(75)41-17-15-38-28-42(18-16-37(38)27-41)60(76)72-34-50(68-58(74)36(2)66-4)62(78)70(52-12-8-10-14-54(52)72)32-48-46-24-22-44(64)30-40(46)20-26-56(48)80-6/h7-30,35-36,49-50,65-66H,31-34H2,1-6H3,(H,67,73)(H,68,74)/t35-,36-,49-,50-/m0/s1
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PC sid
UniChem
US Patent
n/an/a<0.0510n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240879
PNG
(US9409888, 28)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C58H56Br2N8O8/c1-33(61-3)53(69)63-45-31-67(49-13-9-7-11-47(49)65(57(45)73)29-43-41-23-21-39(59)27-37(41)19-25-51(43)75-5)55(71)35-15-17-36(18-16-35)56(72)68-32-46(64-54(70)34(2)62-4)58(74)66(48-12-8-10-14-50(48)68)30-44-42-24-22-40(60)28-38(42)20-26-52(44)76-6/h7-28,33-34,45-46,61-62H,29-32H2,1-6H3,(H,63,69)(H,64,70)/t33-,34-,45-,46-/m0/s1
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PC sid
UniChem
US Patent
n/an/a 0.289n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240895
PNG
(US9409888, 17)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C57H62Br2N8O8/c1-34(60-3)54(70)62-44-32-64(46-14-10-12-16-48(46)66(56(44)72)30-42-40-24-22-38(58)28-36(40)20-26-50(42)74-5)52(68)18-8-7-9-19-53(69)65-33-45(63-55(71)35(2)61-4)57(73)67(49-17-13-11-15-47(49)65)31-43-41-25-23-39(59)29-37(41)21-27-51(43)75-6/h10-17,20-29,34-35,44-45,60-61H,7-9,18-19,30-33H2,1-6H3,(H,62,70)(H,63,71)/t34-,35-,44-,45-/m0/s1
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PC sid
UniChem
US Patent
n/an/a 0.307n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240884
PNG
(US9409888, 22)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4c(Br)cccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C58H56Br2N8O8/c1-33(61-3)53(69)63-45-31-67(49-19-9-7-17-47(49)65(57(45)73)29-41-37-13-11-15-43(59)39(37)25-27-51(41)75-5)55(71)35-21-23-36(24-22-35)56(72)68-32-46(64-54(70)34(2)62-4)58(74)66(48-18-8-10-20-50(48)68)30-42-38-14-12-16-44(60)40(38)26-28-52(42)76-6/h7-28,33-34,45-46,61-62H,29-32H2,1-6H3,(H,63,69)(H,64,70)/t33-,34-,45-,46-/m0/s1
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PC sid
UniChem
US Patent
n/an/a 0.320n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240892
PNG
(US9409888, 19)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnc(cn2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C56H54Br2N10O8/c1-31(59-3)51(69)63-43-29-67(47-13-9-7-11-45(47)65(55(43)73)27-39-37-19-17-35(57)23-33(37)15-21-49(39)75-5)53(71)41-25-62-42(26-61-41)54(72)68-30-44(64-52(70)32(2)60-4)56(74)66(46-12-8-10-14-48(46)68)28-40-38-20-18-36(58)24-34(38)16-22-50(40)76-6/h7-26,31-32,43-44,59-60H,27-30H2,1-6H3,(H,63,69)(H,64,70)/t31-,32-,43-,44-/m0/s1
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PC sid
UniChem
US Patent
n/an/a 0.325n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240889
PNG
(US9409888, 16)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C56H60Br2N8O8/c1-33(59-3)53(69)61-43-31-63(45-13-7-9-15-47(45)65(55(43)71)29-41-39-23-21-37(57)27-35(39)19-25-49(41)73-5)51(67)17-11-12-18-52(68)64-32-44(62-54(70)34(2)60-4)56(72)66(48-16-10-8-14-46(48)64)30-42-40-24-22-38(58)28-36(40)20-26-50(42)74-6/h7-10,13-16,19-28,33-34,43-44,59-60H,11-12,17-18,29-32H2,1-6H3,(H,61,69)(H,62,70)/t33-,34-,43-,44-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.375n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240883
PNG
(US9409888, 23)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(C)ccc4ccccc34)c3ccccc23)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Show InChI InChI=1S/C58H58N8O6/c1-35-23-25-39-15-7-9-17-43(39)45(35)31-63-49-19-11-13-21-51(49)65(33-47(57(63)71)61-53(67)37(3)59-5)55(69)41-27-29-42(30-28-41)56(70)66-34-48(62-54(68)38(4)60-6)58(72)64(50-20-12-14-22-52(50)66)32-46-36(2)24-26-40-16-8-10-18-44(40)46/h7-30,37-38,47-48,59-60H,31-34H2,1-6H3,(H,61,67)(H,62,68)/t37-,38-,47-,48-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.429n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240900
PNG
(US9409888, 25)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4ccccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
Show InChI InChI=1S/C58H58N8O8/c1-35(59-3)53(67)61-45-33-65(49-21-13-11-19-47(49)63(57(45)71)31-43-41-17-9-7-15-37(41)27-29-51(43)73-5)55(69)39-23-25-40(26-24-39)56(70)66-34-46(62-54(68)36(2)60-4)58(72)64(48-20-12-14-22-50(48)66)32-44-42-18-10-8-16-38(42)28-30-52(44)74-6/h7-30,35-36,45-46,59-60H,31-34H2,1-6H3,(H,61,67)(H,62,68)/t35-,36-,45-,46-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.452n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240902
PNG
(US9409888, 13)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cc(C)c(cc2C)C(=O)N2C[C@H](NC(=O)[C@H](C)N)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C59H58Br2N8O8/c1-32-25-43(57(73)69-31-47(65-55(71)35(4)63-5)59(75)67(49-13-9-11-15-51(49)69)29-45-41-21-19-39(61)27-37(41)17-23-53(45)77-7)33(2)24-42(32)56(72)68-30-46(64-54(70)34(3)62)58(74)66(48-12-8-10-14-50(48)68)28-44-40-20-18-38(60)26-36(40)16-22-52(44)76-6/h8-27,34-35,46-47,63H,28-31,62H2,1-7H3,(H,64,70)(H,65,71)/t34-,35-,46-,47-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.801n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240893
PNG
(US9409888, 26)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(C)ccc4ccccc34)c3ccc(cc23)C#N)c2cc(ccc2N(Cc2c(C)ccc3ccccc23)C1=O)C#N
Show InChI InChI=1S/C60H56N10O6/c1-35-15-19-41-11-7-9-13-45(41)47(35)31-67-51-25-17-39(29-61)27-53(51)69(33-49(59(67)75)65-55(71)37(3)63-5)57(73)43-21-23-44(24-22-43)58(74)70-34-50(66-56(72)38(4)64-6)60(76)68(52-26-18-40(30-62)28-54(52)70)32-48-36(2)16-20-42-12-8-10-14-46(42)48/h7-28,37-38,49-50,63-64H,31-34H2,1-6H3,(H,65,71)(H,66,72)/t37-,38-,49-,50-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.815n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240896
PNG
(US9409888, 7)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(n2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C57H55Br2N9O8/c1-32(60-3)52(69)63-44-30-67(48-16-9-7-14-46(48)65(56(44)73)28-40-38-22-20-36(58)26-34(38)18-24-50(40)75-5)54(71)42-12-11-13-43(62-42)55(72)68-31-45(64-53(70)33(2)61-4)57(74)66(47-15-8-10-17-49(47)68)29-41-39-23-21-37(59)27-35(39)19-25-51(41)76-6/h7-27,32-33,44-45,60-61H,28-31H2,1-6H3,(H,63,69)(H,64,70)/t32-,33-,44-,45-/m0/s1
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PC sid
UniChem
US Patent
n/an/a 0.870n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240897
PNG
(US9409888, 18)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCCCC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C58H64Br2N8O8/c1-35(61-3)55(71)63-45-33-65(47-15-11-13-17-49(47)67(57(45)73)31-43-41-25-23-39(59)29-37(41)21-27-51(43)75-5)53(69)19-9-7-8-10-20-54(70)66-34-46(64-56(72)36(2)62-4)58(74)68(50-18-14-12-16-48(50)66)32-44-42-26-24-40(60)30-38(42)22-28-52(44)76-6/h11-18,21-30,35-36,45-46,61-62H,7-10,19-20,31-34H2,1-6H3,(H,63,71)(H,64,72)/t35-,36-,45-,46-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.872n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240903
PNG
(US9409888, 6)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(c2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C58H56Br2N8O8/c1-33(61-3)53(69)63-45-31-67(49-16-9-7-14-47(49)65(57(45)73)29-43-41-22-20-39(59)27-35(41)18-24-51(43)75-5)55(71)37-12-11-13-38(26-37)56(72)68-32-46(64-54(70)34(2)62-4)58(74)66(48-15-8-10-17-50(48)68)30-44-42-23-21-40(60)28-36(42)19-25-52(44)76-6/h7-28,33-34,45-46,61-62H,29-32H2,1-6H3,(H,63,69)(H,64,70)/t33-,34-,45-,46-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 0.899n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240888
PNG
(US9409888, 15)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C54H56Br2N8O8/c1-31(57-3)51(67)59-41-29-61(43-11-7-9-13-45(43)63(53(41)69)27-39-37-19-17-35(55)25-33(37)15-21-47(39)71-5)49(65)23-24-50(66)62-30-42(60-52(68)32(2)58-4)54(70)64(46-14-10-8-12-44(46)62)28-40-38-20-18-36(56)26-34(38)16-22-48(40)72-6/h7-22,25-26,31-32,41-42,57-58H,23-24,27-30H2,1-6H3,(H,59,67)(H,60,68)/t31-,32-,41-,42-/m0/s1
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PC sid
UniChem
US Patent
n/an/a 1.02n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240905
PNG
(US9409888, 27)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccc(cc23)C#N)c2cc(ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O)C#N
Show InChI InChI=1S/C60H54Br2N10O8/c1-33(65-3)55(73)67-47-31-71(51-23-35(27-63)7-19-49(51)69(59(47)77)29-45-43-17-15-41(61)25-39(43)13-21-53(45)79-5)57(75)37-9-11-38(12-10-37)58(76)72-32-48(68-56(74)34(2)66-4)60(78)70(50-20-8-36(28-64)24-52(50)72)30-46-44-18-16-42(62)26-40(44)14-22-54(46)80-6/h7-26,33-34,47-48,65-66H,29-32H2,1-6H3,(H,67,73)(H,68,74)/t33-,34-,47-,48-/m0/s1
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n/an/a 1.17n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240899
PNG
(US9409888, 11)
Show SMILES CN[C@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(Oc3ccc(cc3)C(=O)N3C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc4c(OC)ccc5cc(Br)ccc45)c4ccccc34)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C64H60Br2N8O9/c1-37(67-3)59(75)69-51-35-73(55-13-9-7-11-53(55)71(63(51)79)33-49-47-27-21-43(65)31-41(47)19-29-57(49)81-5)61(77)39-15-23-45(24-16-39)83-46-25-17-40(18-26-46)62(78)74-36-52(70-60(76)38(2)68-4)64(80)72(54-12-8-10-14-56(54)74)34-50-48-28-22-44(66)32-42(48)20-30-58(50)82-6/h7-32,37-38,51-52,67-68H,33-36H2,1-6H3,(H,69,75)(H,70,76)/t37-,38+,51-,52-/m0/s1
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n/an/a 1.20n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240898
PNG
(US9409888, 20)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc3ccc(cc3c2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C62H58Br2N8O8/c1-35(65-3)57(73)67-49-33-71(53-13-9-7-11-51(53)69(61(49)77)31-47-45-23-21-43(63)29-38(45)19-25-55(47)79-5)59(75)40-17-15-37-16-18-41(28-42(37)27-40)60(76)72-34-50(68-58(74)36(2)66-4)62(78)70(52-12-8-10-14-54(52)72)32-48-46-24-22-44(64)30-39(46)20-26-56(48)80-6/h7-30,35-36,49-50,65-66H,31-34H2,1-6H3,(H,67,73)(H,68,74)/t35-,36-,49-,50-/m0/s1
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n/an/a 1.23n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240881
PNG
(US9409888, 1)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@@H](C[C@@H]1C(=O)NCc1ccccc1)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12
Show InChI InChI=1S/C57H66BrN9O8/c1-34(59-3)51(68)63-45-33-67(47-19-13-12-18-46(47)66(56(45)73)32-44-43-26-25-41(58)28-40(43)24-27-49(44)75-5)55(72)39-22-20-38(21-23-39)53(70)62-42-29-48(54(71)61-30-36-14-8-6-9-15-36)65(31-42)57(74)50(37-16-10-7-11-17-37)64-52(69)35(2)60-4/h6,8-9,12-15,18-28,34-35,37,42,45,48,50,59-60H,7,10-11,16-17,29-33H2,1-5H3,(H,61,71)(H,62,70)(H,63,68)(H,64,69)/t34-,35+,42-,45+,48-,50+/m1/s1
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n/an/a 1.25n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240904
PNG
(US9409888, 8)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cncc(c2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C57H55Br2N9O8/c1-32(60-3)52(69)63-44-30-67(48-13-9-7-11-46(48)65(56(44)73)28-42-40-19-17-38(58)24-34(40)15-21-50(42)75-5)54(71)36-23-37(27-62-26-36)55(72)68-31-45(64-53(70)33(2)61-4)57(74)66(47-12-8-10-14-49(47)68)29-43-41-20-18-39(59)25-35(41)16-22-51(43)76-6/h7-27,32-33,44-45,60-61H,28-31H2,1-6H3,(H,63,69)(H,64,70)/t32-,33-,44-,45-/m0/s1
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n/an/a 1.32n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240901
PNG
(US9409888, 10)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C(=O)N3C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc4c(OC)ccc5cc(Br)ccc45)c4ccccc34)c(C)c2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C59H58Br2N8O8/c1-33-26-38(56(72)68-31-46(64-54(70)34(2)62-4)58(74)66(48-12-8-10-14-50(48)68)29-44-42-22-19-39(60)27-36(42)17-24-52(44)76-6)16-21-41(33)57(73)69-32-47(65-55(71)35(3)63-5)59(75)67(49-13-9-11-15-51(49)69)30-45-43-23-20-40(61)28-37(43)18-25-53(45)77-7/h8-28,34-35,46-47,62-63H,29-32H2,1-7H3,(H,64,70)(H,65,71)/t34-,35-,46-,47-/m0/s1
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n/an/a 1.38n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240894
PNG
(US9409888, 14)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3c(OC)ccc4cc(Br)ccc34)c3ccccc23)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C53H54Br2N8O8/c1-30(56-3)50(66)58-40-28-60(42-11-7-9-13-44(42)62(52(40)68)26-38-36-19-17-34(54)23-32(36)15-21-46(38)70-5)48(64)25-49(65)61-29-41(59-51(67)31(2)57-4)53(69)63(45-14-10-8-12-43(45)61)27-39-37-20-18-35(55)24-33(37)16-22-47(39)71-6/h7-24,30-31,40-41,56-57H,25-29H2,1-6H3,(H,58,66)(H,59,67)/t30-,31-,40-,41-/m0/s1
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n/an/a 1.43n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240890
PNG
(US9409888, 24)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(=O)N2C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc3nn(-c4ccccc4C#N)c4ccccc34)c3ccccc23)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
Show InChI InChI=1S/C64H56N14O6/c1-39(67-3)59(79)69-49-37-73(55-25-13-15-27-57(55)75(63(49)83)35-47-45-19-7-11-23-53(45)77(71-47)51-21-9-5-17-43(51)33-65)61(81)41-29-31-42(32-30-41)62(82)74-38-50(70-60(80)40(2)68-4)64(84)76(58-28-16-14-26-56(58)74)36-48-46-20-8-12-24-54(46)78(72-48)52-22-10-6-18-44(52)34-66/h5-32,39-40,49-50,67-68H,35-38H2,1-4H3,(H,69,79)(H,70,80)/t39-,40-,49-,50-/m0/s1
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n/an/a 1.58n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240882
PNG
(US9409888, 3)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12
Show InChI InChI=1S/C60H70BrN9O8/c1-35(62-3)54(71)66-48-34-70(50-21-12-11-20-49(50)69(59(48)76)33-46-44-28-27-42(61)30-41(44)26-29-52(46)78-5)58(75)40-24-22-39(23-25-40)56(73)64-43-31-51(57(74)65-47-19-13-17-37-14-9-10-18-45(37)47)68(32-43)60(77)53(38-15-7-6-8-16-38)67-55(72)36(2)63-4/h9-12,14,18,20-30,35-36,38,43,47-48,51,53,62-63H,6-8,13,15-17,19,31-34H2,1-5H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t35-,36-,43-,47-,48-,51-,53-/m0/s1
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n/an/a 1.71n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240887
PNG
(US9409888, 5)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)NC(C)C)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12
Show InChI InChI=1S/C53H66BrN9O8/c1-30(2)57-50(67)44-26-38(27-61(44)53(70)46(33-13-9-8-10-14-33)60-48(65)32(4)56-6)58-49(66)34-17-19-35(20-18-34)51(68)63-29-41(59-47(64)31(3)55-5)52(69)62(42-15-11-12-16-43(42)63)28-40-39-23-22-37(54)25-36(39)21-24-45(40)71-7/h11-12,15-25,30-33,38,41,44,46,55-56H,8-10,13-14,26-29H2,1-7H3,(H,57,67)(H,58,66)(H,59,64)(H,60,65)/t31-,32-,38-,41-,44-,46-/m0/s1
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n/an/a 2.98n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM242783
PNG
(US9422331, 1)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C35H35BrN4O5/c1-20(37-4)33(42)38-32-21(2)40(34(43)24-15-13-23(14-16-24)22(3)41)30-12-7-6-11-29(30)39(35(32)44)19-27-25-9-8-10-28(36)26(25)17-18-31(27)45-5/h6-18,20-21,32,37H,19H2,1-5H3,(H,38,42)/t20-,21-,32-/m0/s1
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n/an/a 3n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240880
PNG
(US9409888, 2)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)N[C@@H]1CCCc2ccccc12)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12
Show InChI InChI=1S/C60H70BrN9O8/c1-35(62-3)54(71)66-48-34-70(50-21-12-11-20-49(50)69(59(48)76)33-46-44-28-27-42(61)30-41(44)26-29-52(46)78-5)58(75)40-24-22-39(23-25-40)56(73)64-43-31-51(57(74)65-47-19-13-17-37-14-9-10-18-45(37)47)68(32-43)60(77)53(38-15-7-6-8-16-38)67-55(72)36(2)63-4/h9-12,14,18,20-30,35-36,38,43,47-48,51,53,62-63H,6-8,13,15-17,19,31-34H2,1-5H3,(H,64,73)(H,65,74)(H,66,71)(H,67,72)/t35-,36-,43-,47+,48-,51-,53-/m0/s1
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n/an/a 3.11n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM240886
PNG
(US9409888, 4)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1C[C@H](C[C@H]1C(=O)NC1CCCCC1)NC(=O)c1ccc(cc1)C(=O)N1C[C@H](NC(=O)[C@H](C)NC)C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc12
Show InChI InChI=1S/C56H70BrN9O8/c1-33(58-3)50(67)62-44-32-66(46-19-13-12-18-45(46)65(55(44)72)31-43-42-26-25-39(57)28-38(42)24-27-48(43)74-5)54(71)37-22-20-36(21-23-37)52(69)61-41-29-47(53(70)60-40-16-10-7-11-17-40)64(30-41)56(73)49(35-14-8-6-9-15-35)63-51(68)34(2)59-4/h12-13,18-28,33-35,40-41,44,47,49,58-59H,6-11,14-17,29-32H2,1-5H3,(H,60,70)(H,61,69)(H,62,67)(H,63,68)/t33-,34-,41-,44-,47-,49-/m0/s1
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n/an/a 4.58n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


Assay Description
Ten nanomolar of 6 Histidine-tagged BIR2 domain, corresponding to amino acids 124-240 of XIAP, or BIR3 domain, corresponding to amino acids 241-356 ...


US Patent US9409888 (2016)


BindingDB Entry DOI: 10.7270/Q2R78D4N
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM242836
PNG
(US9422332, 21)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1cccc2ccccc12
Show InChI InChI=1S/C28H32N4O3/c1-17(2)24(31-26(33)18(3)29-4)28(35)32-16-20-11-6-8-14-22(20)25(32)27(34)30-23-15-9-12-19-10-5-7-13-21(19)23/h5-15,17-18,24-25,29H,16H2,1-4H3,(H,30,34)(H,31,33)/t18-,24-,25-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422332 (2016)


BindingDB Entry DOI: 10.7270/Q23F4NJK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM242790
PNG
(US9422331, 8)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)C2CCOCC2)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C32H37BrN4O5/c1-19(34-3)30(38)35-29-20(2)37(31(39)21-14-16-42-17-15-21)27-11-6-5-10-26(27)36(32(29)40)18-24-22-8-7-9-25(33)23(22)12-13-28(24)41-4/h5-13,19-21,29,34H,14-18H2,1-4H3,(H,35,38)/t19-,20-,29-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM242789
PNG
(US9422331, 7)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)C2CCOCC2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H37BrN4O5/c1-19(34-3)30(38)35-29-20(2)37(31(39)21-13-15-42-16-14-21)27-8-6-5-7-26(27)36(32(29)40)18-25-24-11-10-23(33)17-22(24)9-12-28(25)41-4/h5-12,17,19-21,29,34H,13-16,18H2,1-4H3,(H,35,38)/t19-,20-,29-/m0/s1
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n/an/a 5n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM242829
PNG
(US9422332, 4)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1CCc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1Cl
Show InChI InChI=1S/C25H30ClFN4O3/c1-14(2)20(29-23(32)15(3)28-4)25(34)31-13-12-16-8-5-6-9-17(16)22(31)24(33)30-21-18(26)10-7-11-19(21)27/h5-11,14-15,20,22,28H,12-13H2,1-4H3,(H,29,32)(H,30,33)/t15-,20-,22-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422332 (2016)


BindingDB Entry DOI: 10.7270/Q23F4NJK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM242787
PNG
(US9422331, 5)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)c2ccc(cc2)C#N)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C34H32BrN5O4/c1-20(37-3)32(41)38-31-21(2)40(33(42)23-11-9-22(18-36)10-12-23)29-8-6-5-7-28(29)39(34(31)43)19-27-26-15-14-25(35)17-24(26)13-16-30(27)44-4/h5-17,20-21,31,37H,19H2,1-4H3,(H,38,41)/t20-,21-,31-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM242784
PNG
(US9422331, 2)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C35H35BrN4O5/c1-20(37-4)33(42)38-32-21(2)40(34(43)24-12-10-23(11-13-24)22(3)41)30-9-7-6-8-29(30)39(35(32)44)19-28-27-16-15-26(36)18-25(27)14-17-31(28)45-5/h6-18,20-21,32,37H,19H2,1-5H3,(H,38,42)/t20-,21-,32-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM242850
PNG
(US9422332, 10)
Show SMILES CC[C@H](C)[C@H](NC(=O)[C@H](C)NC)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C25H30F2N4O3/c1-5-14(2)20(29-23(32)15(3)28-4)25(34)31-13-16-9-6-7-10-17(16)22(31)24(33)30-21-18(26)11-8-12-19(21)27/h6-12,14-15,20,22,28H,5,13H2,1-4H3,(H,29,32)(H,30,33)/t14-,15-,20-,22-/m0/s1
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n/an/a 6n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422332 (2016)


BindingDB Entry DOI: 10.7270/Q23F4NJK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM242805
PNG
(US9422331, 26)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CS(C)(=O)=O)c2cc(ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O)C#N
Show InChI InChI=1S/C30H32BrN5O6S/c1-17(33-3)29(38)34-28-18(2)36(27(37)16-43(5,40)41)25-13-19(14-32)9-11-24(25)35(30(28)39)15-22-20-7-6-8-23(31)21(20)10-12-26(22)42-4/h6-13,17-18,28,33H,15-16H2,1-5H3,(H,34,38)/t17-,18-,28-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM242827
PNG
(US9422332, 2)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C27H32F2N4O3/c1-16(30-2)25(34)31-22(17-9-4-3-5-10-17)27(36)33-15-18-11-6-7-12-19(18)24(33)26(35)32-23-20(28)13-8-14-21(23)29/h6-8,11-14,16-17,22,24,30H,3-5,9-10,15H2,1-2H3,(H,31,34)(H,32,35)/t16-,22-,24-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422332 (2016)


BindingDB Entry DOI: 10.7270/Q23F4NJK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM50441827
PNG
(CHEMBL2436217 | US9422331, 11)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C29H33BrN4O6S/c1-17(31-3)28(36)32-27-18(2)34(26(35)16-41(5,38)39)24-12-7-6-11-23(24)33(29(27)37)15-21-19-9-8-10-22(30)20(19)13-14-25(21)40-4/h6-14,17-18,27,31H,15-16H2,1-5H3,(H,32,36)/t17-,18-,27-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM242791
PNG
(US9422331, 9)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)C2CCOCC2)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
Show InChI InChI=1S/C32H38N4O5/c1-20(33-3)30(37)34-29-21(2)36(31(38)23-15-17-41-18-16-23)27-12-8-7-11-26(27)35(32(29)39)19-25-24-10-6-5-9-22(24)13-14-28(25)40-4/h5-14,20-21,23,29,33H,15-19H2,1-4H3,(H,34,37)/t20-,21-,29-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM242832
PNG
(US9422332, 7)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(Cl)cccc1Cl
Show InChI InChI=1S/C24H28Cl2N4O3/c1-13(2)19(28-22(31)14(3)27-4)24(33)30-12-15-8-5-6-9-16(15)21(30)23(32)29-20-17(25)10-7-11-18(20)26/h5-11,13-14,19,21,27H,12H2,1-4H3,(H,28,31)(H,29,32)/t14-,19-,21-/m0/s1
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n/an/a 9n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422332 (2016)


BindingDB Entry DOI: 10.7270/Q23F4NJK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM50441821
PNG
(CHEMBL2436223 | US9422331, 27)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CS(C)(=O)=O)c2cc(ccc2N(Cc2c(OC)ccc3ccccc23)C1=O)C#N
Show InChI InChI=1S/C30H33N5O6S/c1-18(32-3)29(37)33-28-19(2)35(27(36)17-42(5,39)40)25-14-20(15-31)10-12-24(25)34(30(28)38)16-23-22-9-7-6-8-21(22)11-13-26(23)41-4/h6-14,18-19,28,32H,16-17H2,1-5H3,(H,33,37)/t18-,19-,28-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM242810
PNG
(US9422331, 34)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)C2CCOCC2)c2cc(ccc2N(Cc2c(OC)ccc3ccccc23)C1=O)C#N
Show InChI InChI=1S/C33H37N5O5/c1-20(35-3)31(39)36-30-21(2)38(32(40)24-13-15-43-16-14-24)28-17-22(18-34)9-11-27(28)37(33(30)41)19-26-25-8-6-5-7-23(25)10-12-29(26)42-4/h5-12,17,20-21,24,30,35H,13-16,19H2,1-4H3,(H,36,39)/t20-,21-,30-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM50441826
PNG
(CHEMBL2436216 | US9422331, 10)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C29H33BrN4O6S/c1-17(31-3)28(36)32-27-18(2)34(26(35)16-41(5,38)39)24-9-7-6-8-23(24)33(29(27)37)15-22-21-12-11-20(30)14-19(21)10-13-25(22)40-4/h6-14,17-18,27,31H,15-16H2,1-5H3,(H,32,36)/t17-,18-,27-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM242833
PNG
(US9422332, 8)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1Cl
Show InChI InChI=1S/C24H28ClFN4O3/c1-13(2)19(28-22(31)14(3)27-4)24(33)30-12-15-8-5-6-9-16(15)21(30)23(32)29-20-17(25)10-7-11-18(20)26/h5-11,13-14,19,21,27H,12H2,1-4H3,(H,28,31)(H,29,32)/t14-,19-,21-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422332 (2016)


BindingDB Entry DOI: 10.7270/Q23F4NJK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM242821
PNG
(US9422331, 49)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CCOC)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C30H35BrN4O5/c1-18(32-3)29(37)33-28-19(2)35(27(36)15-16-39-4)25-12-7-6-11-24(25)34(30(28)38)17-22-20-9-8-10-23(31)21(20)13-14-26(22)40-5/h6-14,18-19,28,32H,15-17H2,1-5H3,(H,33,37)/t18-,19-,28-/m0/s1
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n/an/a 10n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM242796
PNG
(US9422331, 17)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)COC)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C29H33BrN4O5/c1-17(31-3)28(36)32-27-18(2)34(26(35)16-38-4)24-9-7-6-8-23(24)33(29(27)37)15-22-21-12-11-20(30)14-19(21)10-13-25(22)39-5/h6-14,17-18,27,31H,15-16H2,1-5H3,(H,32,36)/t17-,18-,27-/m0/s1
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n/an/a 11n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM242803
PNG
(US9422331, 24)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)C2CCOCC2)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
Show InChI InChI=1S/C35H37N7O4/c1-22(37-3)33(43)38-32-23(2)41(34(44)24-16-18-46-19-17-24)31-15-9-8-14-30(31)40(35(32)45)21-27-26-11-5-7-13-29(26)42(39-27)28-12-6-4-10-25(28)20-36/h4-15,22-24,32,37H,16-19,21H2,1-3H3,(H,38,43)/t22-,23-,32-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM242785
PNG
(US9422331, 3)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
Show InChI InChI=1S/C38H35N7O4/c1-23(40-4)36(47)41-35-24(2)44(37(48)27-19-17-26(18-20-27)25(3)46)34-16-10-9-15-33(34)43(38(35)49)22-30-29-12-6-8-14-32(29)45(42-30)31-13-7-5-11-28(31)21-39/h5-20,23-24,35,40H,22H2,1-4H3,(H,41,47)/t23-,24-,35-/m0/s1
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UniChem
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n/an/a 12n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
XIAP protein BIR2


(Artificial Sequence)
BDBM242826
PNG
(US9422332, 1)
Show SMILES CN[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N1Cc2ccccc2[C@H]1C(=O)Nc1c(F)cccc1F
Show InChI InChI=1S/C24H28F2N4O3/c1-13(2)19(28-22(31)14(3)27-4)24(33)30-12-15-8-5-6-9-16(15)21(30)23(32)29-20-17(25)10-7-11-18(20)26/h5-11,13-14,19,21,27H,12H2,1-4H3,(H,28,31)(H,29,32)/t14-,19-,21-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422332 (2016)


BindingDB Entry DOI: 10.7270/Q23F4NJK
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM242822
PNG
(US9422331, 50)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CCOC)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
Show InChI InChI=1S/C30H36N4O5/c1-19(31-3)29(36)32-28-20(2)34(27(35)16-17-38-4)25-13-9-8-12-24(25)33(30(28)37)18-23-22-11-7-6-10-21(22)14-15-26(23)39-5/h6-15,19-20,28,31H,16-18H2,1-5H3,(H,32,36)/t19-,20-,28-/m0/s1
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n/an/a 12n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
E3 ubiquitin-protein ligase XIAP (BIR2)


(Artificial Organism)
BDBM242820
PNG
(US9422331, 48)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1[C@H](C)N(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)cnc3ccccc23)C1=O
Show InChI InChI=1S/C28H33N5O6S/c1-17(29-3)27(35)31-26-18(2)33(25(34)16-40(5,37)38)23-13-9-8-12-22(23)32(28(26)36)15-20-19-10-6-7-11-21(19)30-14-24(20)39-4/h6-14,17-18,26,29H,15-16H2,1-5H3,(H,31,35)/t17-,18-,26-/m0/s1
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n/an/a 13n/an/an/an/an/an/a



HOFFMANN-LA ROCHE INC.

US Patent


Assay Description
The peptide AVPIAQKSEK-(ε-biotin)-OH 1:2 TFA ("Peptide A") was identified as a substrate for the TR-FRET assay by screening the 6× Hist...


US Patent US9422331 (2016)


BindingDB Entry DOI: 10.7270/Q2736PT4
More data for this
Ligand-Target Pair
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