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14 similar compounds to monomer 50441834

Compile data set for download or QSAR
Wt: 516.6
BDBM50441796
Wt: 693.6
BDBM50441832
Wt: 629.5
BDBM50441833
Wt: 631.5
BDBM50441810
Wt: 553.4
BDBM50441811
Wt: 660.5
BDBM50441812
Wt: 551.6
BDBM50441816
Wt: 633.5
BDBM50441817
Wt: 623.5
BDBM50441818
Wt: 616.5
BDBM50441819
Wt: 657.5
BDBM50441820
Wt: 595.5
BDBM50441823
Wt: 633.5
BDBM50441825
Wt: 633.5
BDBM50441829

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 58 hits for monomerid = 50441796,50441832,50441833,50441810,50441811,50441812,50441816,50441817,50441818,50441819,50441820,50441823,50441825,50441829   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441796
PNG
(CHEMBL2436328 | US10053431, 24)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
Show InChI InChI=1S/C30H36N4O4/c1-19(2)16-28(35)33-18-24(32-29(36)20(3)31-4)30(37)34(26-13-9-8-12-25(26)33)17-23-22-11-7-6-10-21(22)14-15-27(23)38-5/h6-15,19-20,24,31H,16-18H2,1-5H3,(H,32,36)/t20-,24-/m0/s1
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n/an/a>5.48E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
BIR3


(Homo sapiens (Human))
BDBM50441811
PNG
(CHEMBL2436214 | US10053431, 91b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C27H29BrN4O4/c1-16(29-3)26(34)30-22-15-31(17(2)33)23-7-5-6-8-24(23)32(27(22)35)14-21-20-11-10-19(28)13-18(20)9-12-25(21)36-4/h5-13,16,22,29H,14-15H2,1-4H3,(H,30,34)/t16-,22-/m0/s1
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US Patent
n/an/a>5.48E+4n/an/an/an/a7.525



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
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441811
PNG
(CHEMBL2436214 | US10053431, 91b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C27H29BrN4O4/c1-16(29-3)26(34)30-22-15-31(17(2)33)23-7-5-6-8-24(23)32(27(22)35)14-21-20-11-10-19(28)13-18(20)9-12-25(21)36-4/h5-13,16,22,29H,14-15H2,1-4H3,(H,30,34)/t16-,22-/m0/s1
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n/an/a>5.48E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441812
PNG
(CHEMBL2436207 | US10053431, 13m)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)[N+]([O-])=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H30BrN5O6/c1-19(34-2)30(39)35-26-18-37(31(40)20-8-12-23(13-9-20)38(42)43)28-7-5-4-6-27(28)36(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)44-3/h4-16,19,26,34H,17-18H2,1-3H3,(H,35,39)/t19-,26-/m0/s1
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n/an/a>5.48E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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 2.45E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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 2.70E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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 1.82E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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 1.70E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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 3.93E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441796
PNG
(CHEMBL2436328 | US10053431, 24)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
Show InChI InChI=1S/C30H36N4O4/c1-19(2)16-28(35)33-18-24(32-29(36)20(3)31-4)30(37)34(26-13-9-8-12-25(26)33)17-23-22-11-7-6-10-21(22)14-15-27(23)38-5/h6-15,19-20,24,31H,16-18H2,1-5H3,(H,32,36)/t20-,24-/m0/s1
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n/an/a 150n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441823
PNG
(CHEMBL2436329 | US10053431, 26)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C30H35BrN4O4/c1-18(2)14-28(36)34-17-24(33-29(37)19(3)32-4)30(38)35(26-9-7-6-8-25(26)34)16-23-22-12-11-21(31)15-20(22)10-13-27(23)39-5/h6-13,15,18-19,24,32H,14,16-17H2,1-5H3,(H,33,37)/t19-,24-/m0/s1
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n/an/a 58n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441812
PNG
(CHEMBL2436207 | US10053431, 13m)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)[N+]([O-])=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H30BrN5O6/c1-19(34-2)30(39)35-26-18-37(31(40)20-8-12-23(13-9-20)38(42)43)28-7-5-4-6-27(28)36(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)44-3/h4-16,19,26,34H,17-18H2,1-3H3,(H,35,39)/t19-,26-/m0/s1
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n/an/a 35n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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 22n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441811
PNG
(CHEMBL2436214 | US10053431, 91b)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C27H29BrN4O4/c1-16(29-3)26(34)30-22-15-31(17(2)33)23-7-5-6-8-24(23)32(27(22)35)14-21-20-11-10-19(28)13-18(20)9-12-25(21)36-4/h5-13,16,22,29H,14-15H2,1-4H3,(H,30,34)/t16-,22-/m0/s1
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n/an/a 15n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR2 domain (124 to 240) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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 2.57E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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 2.43E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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 2.70E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
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 3.03E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50441823
PNG
(CHEMBL2436329 | US10053431, 26)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C30H35BrN4O4/c1-18(2)14-28(36)34-17-24(33-29(37)19(3)32-4)30(38)35(26-9-7-6-8-25(26)34)16-23-22-12-11-21(31)15-20(22)10-13-27(23)39-5/h6-13,15,18-19,24,32H,14,16-17H2,1-5H3,(H,33,37)/t19-,24-/m0/s1
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n/an/a>5.48E+4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

Curated by ChEMBL


Assay Description
Displacement of AVPIAQKSEK (epsilon-biotin)-OH from 6xhistidine-thrombin-TEV-tagged XIAP BIR3 domain (241 to 356) (unknown origin) after 45 mins by T...


J Med Chem 56: 7788-803 (2013)


Article DOI: 10.1021/jm400732v
BindingDB Entry DOI: 10.7270/Q2M32X6V
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
BDBM50441796
PNG
(CHEMBL2436328 | US10053431, 24)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
Show InChI InChI=1S/C30H36N4O4/c1-19(2)16-28(35)33-18-24(32-29(36)20(3)31-4)30(37)34(26-13-9-8-12-25(26)33)17-23-22-11-7-6-10-21(22)14-15-27(23)38-5/h6-15,19-20,24,31H,16-18H2,1-5H3,(H,32,36)/t20-,24-/m0/s1
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n/an/a 150n/an/an/an/a7.525



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
BIR3


(Homo sapiens (Human))
BDBM50441796
PNG
(CHEMBL2436328 | US10053431, 24)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3ccccc23)C1=O
Show InChI InChI=1S/C30H36N4O4/c1-19(2)16-28(35)33-18-24(32-29(36)20(3)31-4)30(37)34(26-13-9-8-12-25(26)33)17-23-22-11-7-6-10-21(22)14-15-27(23)38-5/h6-15,19-20,24,31H,16-18H2,1-5H3,(H,32,36)/t20-,24-/m0/s1
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n/an/a>5.48E+4n/an/an/an/a7.525



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


(Homo sapiens (Human))
BDBM50441823
PNG
(CHEMBL2436329 | US10053431, 26)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C30H35BrN4O4/c1-18(2)14-28(36)34-17-24(33-29(37)19(3)32-4)30(38)35(26-9-7-6-8-25(26)34)16-23-22-12-11-21(31)15-20(22)10-13-27(23)39-5/h6-13,15,18-19,24,32H,14,16-17H2,1-5H3,(H,33,37)/t19-,24-/m0/s1
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n/an/a 77n/an/an/an/a7.525



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
BIR3


(Homo sapiens (Human))
BDBM50441823
PNG
(CHEMBL2436329 | US10053431, 26)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC(C)C)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C30H35BrN4O4/c1-18(2)14-28(36)34-17-24(33-29(37)19(3)32-4)30(38)35(26-9-7-6-8-25(26)34)16-23-22-12-11-21(31)15-20(22)10-13-27(23)39-5/h6-13,15,18-19,24,32H,14,16-17H2,1-5H3,(H,33,37)/t19-,24-/m0/s1
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n/an/a>5.48E+4n/an/an/an/a7.525



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


(Homo sapiens (Human))
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/a7.525



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
3D
3D Structure (crystal)
BIR3


(Homo sapiens (Human))
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 2.45E+4n/an/an/an/a7.525



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


(Homo sapiens (Human))
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/a7.525



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
BIR3


(Homo sapiens (Human))
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 2.70E+4n/an/an/an/a7.525



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


(Homo sapiens (Human))
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/a7.525



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
BIR3


(Homo sapiens (Human))
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 2.43E+4n/an/an/an/a7.525



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


(Homo sapiens (Human))
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 22n/an/an/an/a7.525



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
BIR3


(Homo sapiens (Human))
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 3.93E+4n/an/an/an/a7.525



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


(Homo sapiens (Human))
BDBM50441812
PNG
(CHEMBL2436207 | US10053431, 13m)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)[N+]([O-])=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H30BrN5O6/c1-19(34-2)30(39)35-26-18-37(31(40)20-8-12-23(13-9-20)38(42)43)28-7-5-4-6-27(28)36(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)44-3/h4-16,19,26,34H,17-18H2,1-3H3,(H,35,39)/t19-,26-/m0/s1
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n/an/a 35n/an/an/an/a7.525



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
BIR3


(Homo sapiens (Human))
BDBM50441812
PNG
(CHEMBL2436207 | US10053431, 13m)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)[N+]([O-])=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H30BrN5O6/c1-19(34-2)30(39)35-26-18-37(31(40)20-8-12-23(13-9-20)38(42)43)28-7-5-4-6-27(28)36(32(26)41)17-25-24-14-11-22(33)16-21(24)10-15-29(25)44-3/h4-16,19,26,34H,17-18H2,1-3H3,(H,35,39)/t19-,26-/m0/s1
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n/an/a>5.48E+4n/an/an/an/a7.525



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


(Homo sapiens (Human))
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/a7.525



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
BIR3


(Homo sapiens (Human))
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 4.15E+4n/an/an/an/a7.525



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


(Homo sapiens (Human))
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/a7.525



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
BIR3


(Homo sapiens (Human))
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 3.03E+4n/an/an/an/a7.525



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


(Homo sapiens (Human))
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/a7.525



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
BIR3


(Homo sapiens (Human))
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 1.82E+4n/an/an/an/a7.525



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


(Homo sapiens (Human))
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/a7.525



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
BIR3


(Homo sapiens (Human))
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>5.48E+4n/an/an/an/a7.525



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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