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Compile Data Set for Download or QSAR

Found 257 hits of Enz. Inhib. data with enzyme = 'BIR3' and Substrate = 'to-be-curated'   
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
BIR3


()
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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PC sid
UniChem
US Patent
n/an/a 3.48E+3n/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


()
BDBM242616
PNG
((S)—N—((S)-5-(4-acetylbenzoyl)-1-(2-(nap...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(CCc2cccc3ccccc23)C1=O
Show InChI InChI=1S/C34H34N4O4/c1-22(35-3)32(40)36-29-21-38(33(41)27-17-15-24(16-18-27)23(2)39)31-14-7-6-13-30(31)37(34(29)42)20-19-26-11-8-10-25-9-4-5-12-28(25)26/h4-18,22,29,35H,19-21H2,1-3H3,(H,36,40)/t22-,29-/m0/s1
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PC sid
UniChem
US Patent
n/an/a 7.42E+3n/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


()
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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PC sid
UniChem
US Patent
n/an/a 1.23E+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
BIR3


()
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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PC sid
UniChem
US Patent
n/an/a 1.31E+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
BIR3


()
BDBM238898
PNG
(US10053431, 96h)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2cccnc2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Show InChI InChI=1S/C32H33N5O3/c1-21-14-15-24-10-4-5-11-25(24)26(21)19-37-29-13-7-6-12-28(29)36(30(38)17-23-9-8-16-34-18-23)20-27(32(37)40)35-31(39)22(2)33-3/h4-16,18,22,27,33H,17,19-20H2,1-3H3,(H,35,39)/t22-,27-/m0/s1
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UniChem
US Patent
n/an/a 1.36E+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
BIR3


()
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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PC sid
UniChem
US Patent
n/an/a 1.38E+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
BIR3


()
BDBM243128
PNG
((S)-N-((S)-1-((3-cyclopropylquinolin-4- yl)methyl)...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2CCOCC2)c2cc(ccc2N(Cc2c(cnc3ccccc23)C2CC2)C1=O)C(F)(F)F
Show InChI InChI=1S/C33H36F3N5O4/c1-19(37-2)30(42)39-27-18-41(31(43)21-11-13-45-14-12-21)29-15-22(33(34,35)36)9-10-28(29)40(32(27)44)17-25-23-5-3-4-6-26(23)38-16-24(25)20-7-8-20/h3-6,9-10,15-16,19-21,27,37H,7-8,11-14,17-18H2,1-2H3,(H,39,42)/t19-,27-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.52E+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
BIR3


()
BDBM242604
PNG
((S)—N—[(S)-5-(Adamantane-1-carbonyl)-1-(...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C23CC4CC(CC(C4)C2)C3)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C36H41BrN4O4/c1-21(38-2)33(42)39-29-20-41(35(44)36-16-22-12-23(17-36)14-24(13-22)18-36)31-7-5-4-6-30(31)40(34(29)43)19-28-27-10-9-26(37)15-25(27)8-11-32(28)45-3/h4-11,15,21-24,29,38H,12-14,16-20H2,1-3H3,(H,39,42)/t21-,22?,23?,24?,29-,36?/m0/s1
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UniChem
US Patent
n/an/a 1.59E+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
BIR3


()
BDBM242644
PNG
(Cyclic-5-[(S)-5-(5-amino-pentanoyl)-3-((S)-2-methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN2c3ccccc3N(Cc3c(OC)ccc4cc(ccc34)C(=O)NCCCCC2=O)C1=O
Show InChI InChI=1S/C31H35N5O5/c1-19(32-2)29(38)34-24-18-35-25-8-4-5-9-26(25)36(31(24)40)17-23-22-13-11-21(16-20(22)12-14-27(23)41-3)30(39)33-15-7-6-10-28(35)37/h4-5,8-9,11-14,16,19,24,32H,6-7,10,15,17-18H2,1-3H3,(H,33,39)(H,34,38)/t19-,24-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.60E+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
BIR3


()
BDBM243116
PNG
((2S)-N-[(3S)-1-(4-aminobenzoyl)-5-[[2- (2-fluoroet...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2ccccc2N(Cc2c(OCCF)ccc3ccccc23)C1=O
Show InChI InChI=1S/C33H34FN5O4/c1-21(36-2)31(40)37-27-20-39(32(41)23-11-14-24(35)15-12-23)29-10-6-5-9-28(29)38(33(27)42)19-26-25-8-4-3-7-22(25)13-16-30(26)43-18-17-34/h3-16,21,27,36H,17-20,35H2,1-2H3,(H,37,40)/t21-,27-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.61E+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
BIR3


()
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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PC cid
PC sid
UniChem
US Patent
n/an/a 1.63E+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
BIR3


()
BDBM243122
PNG
((S)-N-((S)-7-cyano-1-((3- cyclopropylquinolin-4-yl...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2cc(ccc2N(Cc2c(cnc3ccccc23)C2CC2)C1=O)C#N
Show InChI InChI=1S/C33H31N7O3/c1-20(35-2)31(41)38-28-19-40(32(42)23-11-13-36-14-12-23)30-15-21(16-34)7-10-29(30)39(33(28)43)18-26-24-5-3-4-6-27(24)37-17-25(26)22-8-9-22/h3-7,10-15,17,20,22,28,35H,8-9,18-19H2,1-2H3,(H,38,41)/t20-,28-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.63E+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
BIR3


()
BDBM242615
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(F)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C32H29BrClFN4O4/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,16-17H2,1-3H3,(H,37,40)/t18-,26-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.64E+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
BIR3


()
BDBM243120
PNG
((S)-N-((S)-7-cyano-1-((3- cyclopropylquinolin-4-yl...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)C2CCOCC2)c2cc(ccc2N(Cc2c(cnc3ccccc23)C2CC2)C1=O)C#N
Show InChI InChI=1S/C33H36N6O4/c1-20(35-2)31(40)37-28-19-39(32(41)23-11-13-43-14-12-23)30-15-21(16-34)7-10-29(30)38(33(28)42)18-26-24-5-3-4-6-27(24)36-17-25(26)22-8-9-22/h3-7,10,15,17,20,22-23,28,35H,8-9,11-14,18-19H2,1-2H3,(H,37,40)/t20-,28-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.65E+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
BIR3


()
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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US Patent
n/an/a 1.70E+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
BIR3


()
BDBM243097
PNG
((S)—N—((S)-1-((6-Bromo-2-methoxynaphthal...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(Cc2ccc(cc2)C#N)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C33H32BrN5O3/c1-21(36-2)32(40)37-28-20-38(18-23-10-8-22(17-35)9-11-23)29-6-4-5-7-30(29)39(33(28)41)19-27-26-14-13-25(34)16-24(26)12-15-31(27)42-3/h4-16,21,28,36H,18-20H2,1-3H3,(H,37,40)/t21-,28-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.71E+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
BIR3


()
BDBM242624
PNG
(5-[[(3S)-1-(4-acetylbenzoyl)-3-[[(2S)-2-(methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(cc2)C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)C1=O
Show InChI InChI=1S/C35H34N4O7/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)18-27-26-15-13-25(35(44)45)17-24(26)14-16-31(27)46-4/h5-17,20,28,36H,18-19H2,1-4H3,(H,37,41)(H,44,45)/t20-,28-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.74E+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
BIR3


()
BDBM243110
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)CS(C)(=O)=O)c2ccc(cc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O)C#N
Show InChI InChI=1S/C29H30BrN5O6S/c1-17(32-2)28(37)33-23-15-34(27(36)16-42(4,39)40)24-10-8-18(13-31)12-25(24)35(29(23)38)14-21-19-6-5-7-22(30)20(19)9-11-26(21)41-3/h5-12,17,23,32H,14-16H2,1-4H3,(H,33,37)/t17-,23-/m0/s1
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PC cid
PC sid
UniChem
US Patent
n/an/a 1.76E+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
BIR3


()
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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US Patent
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
BIR3


()
BDBM242636
PNG
(5-(((S)-5-(4-aminobutanoyl)-3-((S)-2-(methylamino)...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCCN)c2ccccc2N(Cc2c(OC)ccc3cc(ccc23)C(O)=O)C1=O
Show InChI InChI=1S/C30H35N5O6/c1-18(32-2)28(37)33-23-17-34(27(36)9-6-14-31)24-7-4-5-8-25(24)35(29(23)38)16-22-21-12-10-20(30(39)40)15-19(21)11-13-26(22)41-3/h4-5,7-8,10-13,15,18,23,32H,6,9,14,16-17,31H2,1-3H3,(H,33,37)(H,39,40)/t18-,23-/m0/s1
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n/an/a 1.85E+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
BIR3


()
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 1.86E+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
BIR3


()
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 1.87E+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
BIR3


()
BDBM242652
PNG
(Cyclic-5-[(S)-5-(3-amino-propyl)-3-((S)-2-methylam...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN2CCCNC(=O)c3ccc4c(CN(c5ccccc25)C1=O)c(OC)ccc4c3
Show InChI InChI=1S/C29H33N5O4/c1-18(30-2)27(35)32-23-17-33-14-6-13-31-28(36)20-9-11-21-19(15-20)10-12-26(38-3)22(21)16-34(29(23)37)25-8-5-4-7-24(25)33/h4-5,7-12,15,18,23,30H,6,13-14,16-17H2,1-3H3,(H,31,36)(H,32,35)/t18-,23-/m0/s1
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n/an/a 1.90E+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
BIR3


()
BDBM242663
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(F)cc2)c2cc(ccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O)C#N
Show InChI InChI=1S/C33H29BrFN5O4/c1-19(37-2)31(41)38-27-18-40(32(42)21-5-9-24(35)10-6-21)29-14-20(16-36)4-12-28(29)39(33(27)43)17-26-25-11-8-23(34)15-22(25)7-13-30(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 1.92E+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
BIR3


()
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 2.08E+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
BIR3


()
BDBM242607
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(Cl)ccc2N(Cc2c(OC)ccc3c(Br)cccc23)C1=O
Show InChI InChI=1S/C32H29BrClFN4O4/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,16-17H2,1-3H3,(H,37,40)/t18-,26-/m0/s1
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n/an/a 2.15E+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
BIR3


()
BDBM242591
PNG
((2S)-N-[(3S)-1-[3-(1- hydroxyethyl)benzoyl]-5-[(2-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(c2)C(C)O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Show InChI InChI=1S/C34H36N4O4/c1-21-16-17-24-10-5-6-13-27(24)28(21)19-37-30-14-7-8-15-31(30)38(20-29(34(37)42)36-32(40)22(2)35-4)33(41)26-12-9-11-25(18-26)23(3)39/h5-18,22-23,29,35,39H,19-20H2,1-4H3,(H,36,40)/t22-,23?,29-/m0/s1
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n/an/a 2.17E+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
BIR3


()
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 2.19E+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
BIR3


()
BDBM243159
PNG
(US10053431, 13o)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)Cc2ccc(cc2)C(C)=O)c2ccccc2N(Cc2c(OC)ccc3cc(Br)ccc23)C1=O
Show InChI InChI=1S/C35H35BrN4O5/c1-21(37-3)34(43)38-29-20-39(33(42)17-23-9-11-24(12-10-23)22(2)41)30-7-5-6-8-31(30)40(35(29)44)19-28-27-15-14-26(36)18-25(27)13-16-32(28)45-4/h5-16,18,21,29,37H,17,19-20H2,1-4H3,(H,38,43)/t21-,29-/m0/s1
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n/an/a 2.20E+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
BIR3


()
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 2.21E+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
BIR3


()
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 2.36E+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
BIR3


()
BDBM242591
PNG
((2S)-N-[(3S)-1-[3-(1- hydroxyethyl)benzoyl]-5-[(2-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(c2)C(C)O)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Show InChI InChI=1S/C34H36N4O4/c1-21-16-17-24-10-5-6-13-27(24)28(21)19-37-30-14-7-8-15-31(30)38(20-29(34(37)42)36-32(40)22(2)35-4)33(41)26-12-9-11-25(18-26)23(3)39/h5-18,22-23,29,35,39H,19-20H2,1-4H3,(H,36,40)/t22-,23?,29-/m0/s1
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n/an/a 2.37E+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
BIR3


()
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 2.38E+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
BIR3


()
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
BIR3


()
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
BIR3


()
BDBM239313
PNG
(US10053431, 96j | US10053431, 96k)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2cccc(N)c2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Show InChI InChI=1S/C32H33N5O3/c1-20-15-16-22-9-4-5-12-25(22)26(20)18-36-28-13-6-7-14-29(28)37(31(39)23-10-8-11-24(33)17-23)19-27(32(36)40)35-30(38)21(2)34-3/h4-17,21,27,34H,18-19,33H2,1-3H3,(H,35,38)/t21-,27-/m0/s1
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n/an/a 2.46E+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
BIR3


()
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 2.48E+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
BIR3


()
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 2.48E+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
BIR3


()
BDBM243136
PNG
((S)-N-((S)-1-((3-cyclopropylquinolin-4- yl)methyl)...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CCS(C)(=O)=O)c2cc(ccc2N(Cc2c(cnc3ccccc23)C2CC2)C1=O)C(F)(F)F
Show InChI InChI=1S/C31H34F3N5O5S/c1-18(35-2)29(41)37-25-17-38(28(40)12-13-45(3,43)44)27-14-20(31(32,33)34)10-11-26(27)39(30(25)42)16-23-21-6-4-5-7-24(21)36-15-22(23)19-8-9-19/h4-7,10-11,14-15,18-19,25,35H,8-9,12-13,16-17H2,1-3H3,(H,37,41)/t18-,25-/m0/s1
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n/an/a 2.54E+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
BIR3


()
BDBM243112
PNG
((S)-N-((S)-5-acetyl-7-cyano-1-((5-cyano- 2-cyclopr...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2cc(ccc2N(Cc2c(ccc3c(cccc23)C#N)C2CC2)C1=O)C#N
Show InChI InChI=1S/C31H30N6O3/c1-18(34-3)30(39)35-27-17-36(19(2)38)29-13-20(14-32)7-12-28(29)37(31(27)40)16-26-23(21-8-9-21)10-11-24-22(15-33)5-4-6-25(24)26/h4-7,10-13,18,21,27,34H,8-9,16-17H2,1-3H3,(H,35,39)/t18-,27-/m0/s1
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n/an/a 2.56E+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
BIR3


()
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 2.56E+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
BIR3


()
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/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


()
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 2.59E+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
BIR3


()
BDBM243132
PNG
((S)-N-((S)-1-((3-cyclopropylquinolin-4- yl)methyl)...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccncc2)c2cc(ccc2N(Cc2c(cnc3ccccc23)C2CC2)C1=O)C(F)(F)F
Show InChI InChI=1S/C33H31F3N6O3/c1-19(37-2)30(43)40-27-18-42(31(44)21-11-13-38-14-12-21)29-15-22(33(34,35)36)9-10-28(29)41(32(27)45)17-25-23-5-3-4-6-26(23)39-16-24(25)20-7-8-20/h3-6,9-16,19-20,27,37H,7-8,17-18H2,1-2H3,(H,40,43)/t19-,27-/m0/s1
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n/an/a 2.59E+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
BIR3


()
BDBM242599
PNG
((S)-N-((S)-5-(4-aminobenzoyl)-7-chloro- 1-((2-meth...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)c2ccc(N)cc2)c2cc(Cl)ccc2N(Cc2c(OC)ccc3ccccc23)C1=O
Show InChI InChI=1S/C32H32ClN5O4/c1-19(35-2)30(39)36-26-18-38(31(40)21-8-12-23(34)13-9-21)28-16-22(33)11-14-27(28)37(32(26)41)17-25-24-7-5-4-6-20(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 2.64E+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
BIR3


()
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 2.67E+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
BIR3


()
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/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


()
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
BIR3


()
BDBM243126
PNG
((S)-N-((S)-5-acetyl-1-((3- cyclopropylquinolin-4-y...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(C)=O)c2cc(ccc2N(Cc2c(cnc3ccccc23)C2CC2)C1=O)C(F)(F)F
Show InChI InChI=1S/C29H30F3N5O3/c1-16(33-3)27(39)35-24-15-36(17(2)38)26-12-19(29(30,31)32)10-11-25(26)37(28(24)40)14-22-20-6-4-5-7-23(20)34-13-21(22)18-8-9-18/h4-7,10-13,16,18,24,33H,8-9,14-15H2,1-3H3,(H,35,39)/t16-,24-/m0/s1
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n/an/a 2.75E+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
BIR3


()
BDBM243196
PNG
(US10053431, 96c)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C(=O)CC2CCOCC2)c2ccccc2N(Cc2c(C)ccc3ccccc23)C1=O
Show InChI InChI=1S/C32H38N4O4/c1-21-12-13-24-8-4-5-9-25(24)26(21)19-36-29-11-7-6-10-28(29)35(30(37)18-23-14-16-40-17-15-23)20-27(32(36)39)34-31(38)22(2)33-3/h4-13,22-23,27,33H,14-20H2,1-3H3,(H,34,38)/t22-,27-/m0/s1
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n/an/a 2.81E+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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