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Compile Data Set for Download or QSAR

Found 284 hits Enz. Inhib. hit(s) with Target = 'BIR2'   
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


(Homo sapiens (Human))
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
PDB

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PC cid
PC sid
UniChem
Article
US Patent
n/an/a 1n/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


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

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US Patent
n/an/a 2n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10398702 (2019)

More data for this
Ligand-Target Pair
BIR2


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

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



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10398702 (2019)

More data for this
Ligand-Target Pair
BIR2


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

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



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10398702 (2019)

More data for this
Ligand-Target Pair
BIR2


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

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



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10398702 (2019)

More data for this
Ligand-Target Pair
BIR2


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

GoogleScholar
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US Patent
n/an/a 3.80n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10398702 (2019)

More data for this
Ligand-Target Pair
BIR2


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

GoogleScholar
UniChem
US Patent
n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10398702 (2019)

More data for this
Ligand-Target Pair
BIR2


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

GoogleScholar
UniChem
US Patent
n/an/a 4n/an/an/an/an/an/a



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10398702 (2019)

More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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
PDB

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PC cid
PC sid
UniChem
Article
US Patent
n/an/a 4.99n/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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
PDB

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PC cid
PC sid
UniChem
Article
US Patent
n/an/a 5n/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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
PDB

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PC cid
PC sid
UniChem
Article
US Patent
n/an/a 5n/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(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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Article
US Patent
n/an/a 5n/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


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

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



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10398702 (2019)

More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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
PDB

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PC sid
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n/an/a 5.11n/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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
PDB

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PC sid
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Article
US Patent
n/an/a 5.68n/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


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



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10398702 (2019)

More data for this
Ligand-Target Pair
BIR2


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



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10398702 (2019)

More data for this
Ligand-Target Pair
BIR2


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



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10398702 (2019)

More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


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



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10398702 (2019)

More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


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



Hoffmann-La Roche Inc.

US Patent


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


US Patent US10398702 (2019)

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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
BIR2


(Homo sapiens (Human))
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
PDB

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PC cid
PC sid
UniChem
Article
US Patent
n/an/a 9.14n/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)


Article DOI: 10.1021/bi0488799
BindingDB Entry DOI: 10.7270/Q2W097X3
More data for this
Ligand-Target Pair
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