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Patent code US10053431

Compile Data Set for Download or QSAR

Found 514 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
BIR2


()
BDBM243099
PNG
((S)—N—((S)-5-(4-Acetylbenzoyl)-1-((6-bro...)
Show SMILES CCC(NC)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C35H35BrN4O5/c1-5-28(37-3)33(42)38-29-20-40(34(43)23-12-10-22(11-13-23)21(2)41)31-9-7-6-8-30(31)39(35(29)44)19-27-26-16-15-25(36)18-24(26)14-17-32(27)45-4/h6-18,28-29,37H,5,19-20H2,1-4H3,(H,38,42)/t28?,29-/m0/s1
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n/an/a 1n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242611
PNG
((2S)-N-(1-((6-bromo-2- methoxynaphthalen-1-yl)meth...)
Show SMILES CN[C@@H](C)C(=O)NC1C(=O)N(Cc2c(OC)ccc3cc(Br)ccc23)c2ccccc2N(c2ccccc2)C1=O
Show InChI InChI=1S/C31H29BrN4O4/c1-19(33-2)29(37)34-28-30(38)35(18-24-23-15-14-21(32)17-20(23)13-16-27(24)40-3)25-11-7-8-12-26(25)36(31(28)39)22-9-5-4-6-10-22/h4-17,19,28,33H,18H2,1-3H3,(H,34,37)/t19-,28?/m0/s1
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n/an/a 4.99n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243181
PNG
(US10053431, 76d)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(NC(C)=O)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C34H34BrN5O5/c1-20(36-3)32(42)38-28-19-40(33(43)22-9-13-25(14-10-22)37-21(2)41)30-8-6-5-7-29(30)39(34(28)44)18-27-26-15-12-24(35)17-23(26)11-16-31(27)45-4/h5-17,20,28,36H,18-19H2,1-4H3,(H,37,41)(H,38,42)/t20-,28-/m0/s1
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n/an/a 5n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441819
PNG
(CHEMBL2436209 | US10053431, 89b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C31H30BrN5O4/c1-19(33-2)29(38)35-25-18-37(30(39)21-7-6-14-34-16-21)27-9-5-4-8-26(27)36(31(25)40)17-24-23-12-11-22(32)15-20(23)10-13-28(24)41-3/h4-16,19,25,33H,17-18H2,1-3H3,(H,35,38)/t19-,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
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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243177
PNG
(US10053431, 75c)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccno2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C29H28BrN5O5/c1-17(31-2)27(36)33-22-16-35(29(38)26-12-13-32-40-26)24-7-5-4-6-23(24)34(28(22)37)15-21-20-10-9-19(30)14-18(20)8-11-25(21)39-3/h4-14,17,22,31H,15-16H2,1-3H3,(H,33,36)/t17-,22-/m0/s1
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n/an/a 5n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242641
PNG
((S)-N-((S)-1-((5-bromo-2- methoxynaphthalen-1-yl)m...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C#N)c2cc(ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O)C#N
Show InChI InChI=1S/C34H29BrN6O4/c1-20(38-2)32(42)39-28-19-41(33(43)23-10-7-21(16-36)8-11-23)30-15-22(17-37)9-13-29(30)40(34(28)44)18-26-24-5-4-6-27(35)25(24)12-14-31(26)45-3/h4-15,20,28,38H,18-19H2,1-3H3,(H,39,42)/t20-,28-/m0/s1
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n/an/a 5.11n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242603
PNG
((S)-N-((S)-5-(4-aminobenzoyl)-1-((6- bromo-2-metho...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H31BrClN5O4/c1-18(36-2)30(40)37-26-17-39(31(41)19-4-9-23(35)10-5-19)28-15-22(34)8-12-27(28)38(32(26)42)16-25-24-11-7-21(33)14-20(24)6-13-29(25)43-3/h4-15,18,26,36H,16-17,35H2,1-3H3,(H,37,40)/t18-,26-/m0/s1
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n/an/a 5.68n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243188
PNG
(US10053431, 90c)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(c2)C#N)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C33H30BrN5O4/c1-20(36-2)31(40)37-27-19-39(32(41)23-8-6-7-21(15-23)17-35)29-10-5-4-9-28(29)38(33(27)42)18-26-25-13-12-24(34)16-22(25)11-14-30(26)43-3/h4-16,20,27,36H,18-19H2,1-3H3,(H,37,40)/t20-,27-/m0/s1
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n/an/a 6n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441831
PNG
(CHEMBL2436212 | US10053431, 91c)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C)o2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C31H31BrN4O5/c1-18-9-13-28(41-18)31(39)36-17-24(34-29(37)19(2)33-3)30(38)35(25-7-5-6-8-26(25)36)16-23-22-12-11-21(32)15-20(22)10-14-27(23)40-4/h5-15,19,24,33H,16-17H2,1-4H3,(H,34,37)/t19-,24-/m0/s1
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n/an/a 6n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441816
PNG
(CHEMBL2436208 | US10053431, 41)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
Show InChI InChI=1S/C32H33N5O4/c1-20(34-2)30(38)35-26-19-37(31(39)22-12-15-23(33)16-13-22)28-11-7-6-10-27(28)36(32(26)40)18-25-24-9-5-4-8-21(24)14-17-29(25)41-3/h4-17,20,26,34H,18-19,33H2,1-3H3,(H,35,38)/t20-,26-/m0/s1
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n/an/a 6n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242682
PNG
((S)—N—((S)-1-((5-Bromo-2-methoxynaphthal...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C#N)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C33H30BrN5O4/c1-20(36-2)31(40)37-27-19-39(32(41)22-13-11-21(17-35)12-14-22)29-10-5-4-9-28(29)38(33(27)42)18-25-23-7-6-8-26(34)24(23)15-16-30(25)43-3/h4-16,20,27,36H,18-19H2,1-3H3,(H,37,40)/t20-,27-/m0/s1
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n/an/a 6n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441832
PNG
(CHEMBL2436205 | US10053431, 90d)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)S(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C33H33BrN4O6S/c1-20(35-2)31(39)36-27-19-38(32(40)21-9-13-24(14-10-21)45(4,42)43)29-8-6-5-7-28(29)37(33(27)41)18-26-25-15-12-23(34)17-22(25)11-16-30(26)44-3/h5-17,20,27,35H,18-19H2,1-4H3,(H,36,39)/t20-,27-/m0/s1
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n/an/a 6n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242606
PNG
((S)—N—((S)-5-(4-aminobenzoyl)-1-((6-brom...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H32BrN5O4/c1-19(35-2)30(39)36-26-18-38(31(40)20-8-12-23(34)13-9-20)28-7-5-4-6-27(28)37(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)42-3/h4-16,19,26,35H,17-18,34H2,1-3H3,(H,36,39)/t19-,26-/m0/s1
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n/an/a 6n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441834
PNG
(CHEMBL2436330 | US10053431, 91a)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H31BrN4O4/c1-20(34-2)30(38)35-26-19-37(31(39)21-9-5-4-6-10-21)28-12-8-7-11-27(28)36(32(26)40)18-25-24-15-14-23(33)17-22(24)13-16-29(25)41-3/h4-17,20,26,34H,18-19H2,1-3H3,(H,35,38)/t20-,26-/m0/s1
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n/an/a 6n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441833
PNG
(CHEMBL2436334 | US10053431, 75b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(C)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C33H33BrN4O4/c1-20-9-11-22(12-10-20)32(40)38-19-27(36-31(39)21(2)35-3)33(41)37(28-7-5-6-8-29(28)38)18-26-25-15-14-24(34)17-23(25)13-16-30(26)42-4/h5-17,21,27,35H,18-19H2,1-4H3,(H,36,39)/t21-,27-/m0/s1
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n/an/a 6n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243185
PNG
(US10053431, 89d)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(Cl)nc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H31BrClN5O4/c1-19(35-2)31(41)37-25-18-38(30(40)14-20-8-13-29(34)36-16-20)26-6-4-5-7-27(26)39(32(25)42)17-24-23-11-10-22(33)15-21(23)9-12-28(24)43-3/h4-13,15-16,19,25,35H,14,17-18H2,1-3H3,(H,37,41)/t19-,25-/m0/s1
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n/an/a 6n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441818
PNG
(CHEMBL2436213 | US10053431, 75d)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2CCOCC2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C31H35BrN4O5/c1-19(33-2)29(37)34-25-18-36(30(38)20-12-14-41-15-13-20)27-7-5-4-6-26(27)35(31(25)39)17-24-23-10-9-22(32)16-21(23)8-11-28(24)40-3/h4-11,16,19-20,25,33H,12-15,17-18H2,1-3H3,(H,34,37)/t19-,25-/m0/s1
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n/an/a 6n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243119
PNG
(US10053431, 89a)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccn2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C31H30BrN5O4/c1-19(33-2)29(38)35-25-18-37(30(39)24-8-6-7-15-34-24)27-10-5-4-9-26(27)36(31(25)40)17-23-22-13-12-21(32)16-20(22)11-14-28(23)41-3/h4-16,19,25,33H,17-18H2,1-3H3,(H,35,38)/t19-,25-/m0/s1
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n/an/a 6n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242643
PNG
((S)-N-((S)-1-((6-bromo-2- methoxynaphthalen-1-yl)m...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C#N)c2cc(ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O)C#N
Show InChI InChI=1S/C34H29BrN6O4/c1-20(38-2)32(42)39-28-19-41(33(43)23-7-4-21(16-36)5-8-23)30-14-22(17-37)6-12-29(30)40(34(28)44)18-27-26-11-10-25(35)15-24(26)9-13-31(27)45-3/h4-15,20,28,38H,18-19H2,1-3H3,(H,39,42)/t20-,28-/m0/s1
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n/an/a 6.15n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242595
PNG
((S)-N-((S)-5-(4-acetylbenzoyl)-1-((1-(2- cyanophen...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2nn(-c3ccccc3C#N)c3ccccc23)C1=O
Show InChI InChI=1S/C37H33N7O4/c1-23(39-3)35(46)40-30-22-42(36(47)26-18-16-25(17-19-26)24(2)45)33-14-8-9-15-34(33)43(37(30)48)21-29-28-11-5-7-13-32(28)44(41-29)31-12-6-4-10-27(31)20-38/h4-19,23,30,39H,21-22H2,1-3H3,(H,40,46)/t23-,30-/m0/s1
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n/an/a 6.28n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242601
PNG
((S)-N-((S)-5-(4-aminobenzoyl)-1-((5- bromo-2-metho...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C32H31BrClN5O4/c1-18(36-2)30(40)37-26-17-39(31(41)19-7-10-21(35)11-8-19)28-15-20(34)9-13-27(28)38(32(26)42)16-24-22-5-4-6-25(33)23(22)12-14-29(24)43-3/h4-15,18,26,36H,16-17,35H2,1-3H3,(H,37,40)/t18-,26-/m0/s1
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n/an/a 6.71n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243167
PNG
(US10053431, 69f | US10053431, 69m)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C34H33BrN4O5/c1-20(36-3)32(41)37-28-19-39(33(42)23-14-12-22(13-15-23)21(2)40)30-11-6-5-10-29(30)38(34(28)43)18-26-24-8-7-9-27(35)25(24)16-17-31(26)44-4/h5-17,20,28,36H,18-19H2,1-4H3,(H,37,41)/t20-,28-/m0/s1
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n/an/a 7n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242642
PNG
(5-(((S)-5-(5-aminopentanoyl)-3-((S)-2-(methylamino...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCCN)c2ccccc2N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)C1=O
Show InChI InChI=1S/C31H37N5O6/c1-19(33-2)29(38)34-24-18-35(28(37)10-6-7-15-32)25-8-4-5-9-26(25)36(30(24)39)17-23-22-13-11-21(31(40)41)16-20(22)12-14-27(23)42-3/h4-5,8-9,11-14,16,19,24,33H,6-7,10,15,17-18,32H2,1-3H3,(H,34,38)(H,40,41)/t19-,24-/m0/s1
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n/an/a 7n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242666
PNG
((S)-2-amino-N—((S)-5-(4-aminobenzoyl)-1-((2-m...)
Show SMILES COc1ccc2ccccc2c1CN1c2ccccc2N(C[C@H](NC(=O)[C@H](C)N)C1=O)C(=O)c1ccc(N)cc1
Show InChI InChI=1S/C31H31N5O4/c1-19(32)29(37)34-25-18-36(30(38)21-11-14-22(33)15-12-21)27-10-6-5-9-26(27)35(31(25)39)17-24-23-8-4-3-7-20(23)13-16-28(24)40-2/h3-16,19,25H,17-18,32-33H2,1-2H3,(H,34,37)/t19-,25-/m0/s1
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n/an/a 7n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441830
PNG
(CHEMBL2436210 | US10053431, 85)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H32BrN5O4/c1-20(34-2)31(40)36-26-19-37(30(39)15-21-7-6-14-35-17-21)27-8-4-5-9-28(27)38(32(26)41)18-25-24-12-11-23(33)16-22(24)10-13-29(25)42-3/h4-14,16-17,20,26,34H,15,18-19H2,1-3H3,(H,36,40)/t20-,26-/m0/s1
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n/an/a 7n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243167
PNG
(US10053431, 69f | US10053431, 69m)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C34H33BrN4O5/c1-20(36-3)32(41)37-28-19-39(33(42)23-14-12-22(13-15-23)21(2)40)30-11-6-5-10-29(30)38(34(28)43)18-26-24-8-7-9-27(35)25(24)16-17-31(26)44-4/h5-17,20,28,36H,18-19H2,1-4H3,(H,37,41)/t20-,28-/m0/s1
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n/an/a 7n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242650
PNG
(5-(((S)-5-(4-aminobenzoyl)-3-((S)-2-(methylamino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)C1=O
Show InChI InChI=1S/C33H33N5O6/c1-19(35-2)30(39)36-26-18-38(31(40)20-8-12-23(34)13-9-20)28-7-5-4-6-27(28)37(32(26)41)17-25-24-14-10-22(33(42)43)16-21(24)11-15-29(25)44-3/h4-16,19,26,35H,17-18,34H2,1-3H3,(H,36,39)(H,42,43)/t19-,26-/m0/s1
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n/an/a 7n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243131
PNG
((S)—N—{(S)-1-(6-Bromo-2-methoxy-naphthal...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)(C)O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C35H37BrN4O5/c1-21(37-4)32(41)38-28-20-40(33(42)22-10-13-24(14-11-22)35(2,3)44)30-9-7-6-8-29(30)39(34(28)43)19-27-26-16-15-25(36)18-23(26)12-17-31(27)45-5/h6-18,21,28,37,44H,19-20H2,1-5H3,(H,38,41)/t21-,28-/m0/s1
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n/an/a 7n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242605
PNG
((S)-N-((S)-5-(4-acetylbenzoyl)-1-((5- bromo-2-meth...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)=O)c2cc(Cl)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C34H32BrClN4O5/c1-19(37-3)32(42)38-28-18-40(33(43)22-10-8-21(9-11-22)20(2)41)30-16-23(36)12-14-29(30)39(34(28)44)17-26-24-6-5-7-27(35)25(24)13-15-31(26)45-4/h5-16,19,28,37H,17-18H2,1-4H3,(H,38,42)/t19-,28-/m0/s1
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n/an/a 7.92n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441829
PNG
(CHEMBL2436331 | US10053431, 75a)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H30BrFN4O4/c1-19(35-2)30(39)36-26-18-38(31(40)20-8-12-23(34)13-9-20)28-7-5-4-6-27(28)37(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)42-3/h4-16,19,26,35H,17-18H2,1-3H3,(H,36,39)/t19-,26-/m0/s1
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n/an/a 8n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441828
PNG
(CHEMBL2436211 | US10053431, 76c)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnccn2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C30H29BrN6O4/c1-18(32-2)28(38)35-24-17-37(29(39)23-15-33-12-13-34-23)26-7-5-4-6-25(26)36(30(24)40)16-22-21-10-9-20(31)14-19(21)8-11-27(22)41-3/h4-15,18,24,32H,16-17H2,1-3H3,(H,35,38)/t18-,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
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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243125
PNG
((S)-N-[(S)-1-(5-Bromo-2-methoxy-naphthalen-1-ylmet...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C32H30BrFN4O4/c1-19(35-2)30(39)36-26-18-38(31(40)20-11-13-21(34)14-12-20)28-10-5-4-9-27(28)37(32(26)41)17-24-22-7-6-8-25(33)23(22)15-16-29(24)42-3/h4-16,19,26,35H,17-18H2,1-3H3,(H,36,39)/t19-,26-/m0/s1
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n/an/a 9n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243129
PNG
((S)—N—{(S)-1-(5-Bromo-2-methoxy-naphthal...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)O)c2ccccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C34H35BrN4O5/c1-20(36-3)32(41)37-28-19-39(33(42)23-14-12-22(13-15-23)21(2)40)30-11-6-5-10-29(30)38(34(28)43)18-26-24-8-7-9-27(35)25(24)16-17-31(26)44-4/h5-17,20-21,28,36,40H,18-19H2,1-4H3,(H,37,41)/t20-,21?,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
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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441810
PNG
(CHEMBL2436215 | US10053431, 76b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CS(C)(=O)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C28H31BrN4O6S/c1-17(30-2)27(35)31-22-15-32(26(34)16-40(4,37)38)23-7-5-6-8-24(23)33(28(22)36)14-21-20-11-10-19(29)13-18(20)9-12-25(21)39-3/h5-13,17,22,30H,14-16H2,1-4H3,(H,31,35)/t17-,22-/m0/s1
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n/an/a 9n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441820
PNG
(CHEMBL2436206 | US10053431, 69l)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C34H33BrN4O5/c1-20(36-3)32(41)37-28-19-39(33(42)23-11-9-22(10-12-23)21(2)40)30-8-6-5-7-29(30)38(34(28)43)18-27-26-15-14-25(35)17-24(26)13-16-31(27)44-4/h5-17,20,28,36H,18-19H2,1-4H3,(H,37,41)/t20-,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
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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242655
PNG
((S)-N-((S)-1-((5-bromo-2- methoxynaphthalen-1-yl)m...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(F)cc2)c2cc(ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O)C#N
Show InChI InChI=1S/C33H29BrFN5O4/c1-19(37-2)31(41)38-27-18-40(32(42)21-8-10-22(35)11-9-21)29-15-20(16-36)7-13-28(29)39(33(27)43)17-25-23-5-4-6-26(34)24(23)12-14-30(25)44-3/h4-15,19,27,37H,17-18H2,1-3H3,(H,38,41)/t19-,27-/m0/s1
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n/an/a 9.06n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM241607
PNG
((2S)-N-((3S)-1-((6-bromo-2- methoxynaphthalen-1-yl...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C34H35BrN4O5/c1-20(36-3)32(41)37-28-19-39(33(42)23-11-9-22(10-12-23)21(2)40)30-8-6-5-7-29(30)38(34(28)43)18-27-26-15-14-25(35)17-24(26)13-16-31(27)44-4/h5-17,20-21,28,36,40H,18-19H2,1-4H3,(H,37,41)/t20-,21?,28-/m0/s1
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n/an/a 9.14n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242609
PNG
((S)-N-((S)-1-((5-bromo-2- methoxynaphthalen-1-yl)m...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C#N)c2cc(Cl)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C33H29BrClN5O4/c1-19(37-2)31(41)38-27-18-40(32(42)21-9-7-20(16-36)8-10-21)29-15-22(35)11-13-28(29)39(33(27)43)17-25-23-5-4-6-26(34)24(23)12-14-30(25)44-3/h4-15,19,27,37H,17-18H2,1-3H3,(H,38,41)/t19-,27-/m0/s1
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n/an/a 9.22n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242613
PNG
((2S)-N-(1-((5-bromo-2- methoxynaphthalen-1-yl)meth...)
Show SMILES CN[C@@H](C)C(=O)NC1C(=O)N(Cc2c(OC)ccc3c(Br)cccc23)c2ccccc2N(c2ccccc2)C1=O
Show InChI InChI=1S/C31H29BrN4O4/c1-19(33-2)29(37)34-28-30(38)35(18-23-21-12-9-13-24(32)22(21)16-17-27(23)40-3)25-14-7-8-15-26(25)36(31(28)39)20-10-5-4-6-11-20/h4-17,19,28,33H,18H2,1-3H3,(H,34,37)/t19-,28?/m0/s1
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n/an/a 9.68n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243184
PNG
(US10053431, 89c)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccccn2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H32BrN5O4/c1-20(34-2)31(40)36-26-19-37(30(39)17-23-8-6-7-15-35-23)27-9-4-5-10-28(27)38(32(26)41)18-25-24-13-12-22(33)16-21(24)11-14-29(25)42-3/h4-16,20,26,34H,17-19H2,1-3H3,(H,36,40)/t20-,26-/m0/s1
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n/an/a 10n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242648
PNG
(5-[(S)-5-(4-Amino-benzoyl)-3-((S)-2-methylamino-pr...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OC)ccc3cc(ccc23)C(=O)OC)C1=O
Show InChI InChI=1S/C34H35N5O6/c1-20(36-2)31(40)37-27-19-39(32(41)21-9-13-24(35)14-10-21)29-8-6-5-7-28(29)38(33(27)42)18-26-25-15-11-23(34(43)45-4)17-22(25)12-16-30(26)44-3/h5-17,20,27,36H,18-19,35H2,1-4H3,(H,37,40)/t20-,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
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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243182
PNG
(US10053431, 76e)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccn(C)n2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C30H31BrN6O4/c1-18(32-2)28(38)33-24-17-37(29(39)23-13-14-35(3)34-23)26-8-6-5-7-25(26)36(30(24)40)16-22-21-11-10-20(31)15-19(21)9-12-27(22)41-4/h5-15,18,24,32H,16-17H2,1-4H3,(H,33,38)/t18-,24-/m0/s1
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n/an/a 10n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243190
PNG
(US10053431, 90e)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCOC)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C29H33BrN4O5/c1-18(31-2)28(36)32-23-17-33(27(35)13-14-38-3)24-7-5-6-8-25(24)34(29(23)37)16-22-21-11-10-20(30)15-19(21)9-12-26(22)39-4/h5-12,15,18,23,31H,13-14,16-17H2,1-4H3,(H,32,36)/t18-,23-/m0/s1
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n/an/a 10n/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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243109
PNG
((2S)—N-[(3S)-5-[[6-bromo-2-(trideuteriomethox...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C#N)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C33H30BrN5O4/c1-20(36-2)31(40)37-27-19-39(32(41)22-10-8-21(17-35)9-11-22)29-7-5-4-6-28(29)38(33(27)42)18-26-25-14-13-24(34)16-23(25)12-15-30(26)43-3/h4-16,20,27,36H,18-19H2,1-3H3,(H,37,40)/t20-,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
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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243163
PNG
(US10053431, 69b | US10053431, 69n)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2c(OC(F)F)ccc3ccccc23)C1=O
Show InChI InChI=1S/C34H32F2N4O5/c1-20(37-3)31(42)38-27-19-40(32(43)24-14-12-22(13-15-24)21(2)41)29-11-7-6-10-28(29)39(33(27)44)18-26-25-9-5-4-8-23(25)16-17-30(26)45-34(35)36/h4-17,20,27,34,37H,18-19H2,1-3H3,(H,38,42)/t20-,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
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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243186
PNG
(US10053431, 89e)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cnn(C)c2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C30H31BrN6O4/c1-18(32-2)28(38)34-24-17-37(29(39)20-14-33-35(3)15-20)26-8-6-5-7-25(26)36(30(24)40)16-23-22-11-10-21(31)13-19(22)9-12-27(23)41-4/h5-15,18,24,32H,16-17H2,1-4H3,(H,34,38)/t18-,24-/m0/s1
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n/an/a 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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM243168
PNG
(US10053431, 69g)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
Show InChI InChI=1S/C34H34N4O5/c1-21(35-3)32(40)36-28-20-38(33(41)25-15-13-23(14-16-25)22(2)39)30-12-8-7-11-29(30)37(34(28)42)19-27-26-10-6-5-9-24(26)17-18-31(27)43-4/h5-18,21,28,35H,19-20H2,1-4H3,(H,36,40)/t21-,28-/m0/s1
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n/an/a 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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441825
PNG
(CHEMBL2436333 | US10053431, 90a)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccccc2F)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H30BrFN4O4/c1-19(35-2)30(39)36-26-18-38(31(40)23-8-4-5-9-25(23)34)28-11-7-6-10-27(28)37(32(26)41)17-24-22-14-13-21(33)16-20(22)12-15-29(24)42-3/h4-16,19,26,35H,17-18H2,1-3H3,(H,36,39)/t19-,26-/m0/s1
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n/an/a 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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM50441817
PNG
(CHEMBL2436332 | US10053431, 90b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(F)c2)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H30BrFN4O4/c1-19(35-2)30(39)36-26-18-38(31(40)21-7-6-8-23(34)16-21)28-10-5-4-9-27(28)37(32(26)41)17-25-24-13-12-22(33)15-20(24)11-14-29(25)42-3/h4-16,19,26,35H,17-18H2,1-3H3,(H,36,39)/t19-,26-/m0/s1
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n/an/a 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 US10053431 (2018)

More data for this
Ligand-Target Pair
BIR2


()
BDBM242617
PNG
((S)-N-((S)-1-((6-bromo-2- methoxynaphthalen-1-yl)m...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C#N)c2cc(Cl)ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C33H29BrClN5O4/c1-19(37-2)31(41)38-27-18-40(32(42)21-6-4-20(16-36)5-7-21)29-15-24(35)10-12-28(29)39(33(27)43)17-26-25-11-9-23(34)14-22(25)8-13-30(26)44-3/h4-15,19,27,37H,17-18H2,1-3H3,(H,38,41)/t19-,27-/m0/s1
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n/an/a 11.2n/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 US10053431 (2018)

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