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Compile Data Set for Download or QSAR

Found 981 hits with Last Name = 'cai' and Initial = 'q'   
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
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50393632
PNG
(CHEMBL2158601)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C60H76N10O8/c1-39(61-3)55(73)63-47-37-67(35-33-45-29-31-49(69(45)59(47)77)57(75)65-53(41-19-9-5-10-20-41)42-21-11-6-12-22-42)51(71)27-17-18-28-52(72)68-36-34-46-30-32-50(70(46)60(78)48(38-68)64-56(74)40(2)62-4)58(76)66-54(43-23-13-7-14-24-43)44-25-15-8-16-26-44/h5-16,19-26,39-40,45-50,53-54,61-62H,17-18,27-38H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t39-,40-,45+,46+,47-,48-,49-,50-/m0/s1
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0.400n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50343522
PNG
((S,3S,3'S,6S,6'S,10aS,10a'S)-N,N'-((1S,1'S)-(1,1'-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCc2ccc(CCCCn3cc(nn3)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)c3ccccc3)cc2)nn1)c1ccccc1 |r|
Show InChI InChI=1S/C62H84N14O6/c1-41(63-3)57(77)65-49-27-13-11-25-47-33-35-53(75(47)61(49)81)59(79)67-55(45-21-7-5-8-22-45)51-39-73(71-69-51)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-74-40-52(70-72-74)56(46-23-9-6-10-24-46)68-60(80)54-36-34-48-26-12-14-28-50(62(82)76(48)54)66-58(78)42(2)64-4/h5-10,21-24,29-32,39-42,47-50,53-56,63-64H,11-20,25-28,33-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)/t41-,42-,47-,48-,49-,50-,53-,54-,55-,56-/m0/s1
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0.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50393631
PNG
(CHEMBL2158600)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C58H72N10O8/c1-37(59-3)53(71)61-45-35-65(33-31-43-25-27-47(67(43)57(45)75)55(73)63-51(39-17-9-5-10-18-39)40-19-11-6-12-20-40)49(69)29-30-50(70)66-34-32-44-26-28-48(68(44)58(76)46(36-66)62-54(72)38(2)60-4)56(74)64-52(41-21-13-7-14-22-41)42-23-15-8-16-24-42/h5-24,37-38,43-48,51-52,59-60H,25-36H2,1-4H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)/t37-,38-,43+,44+,45-,46-,47-,48-/m0/s1
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0.700n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50388994
PNG
(CHEMBL2063897)
Show SMILES CCc1c(c(c(C(O)=O)n1C)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C48H52ClN7O6S2/c1-5-43-45(33-14-16-35(49)17-15-33)46(47(48(57)58)53(43)4)34-10-9-11-39(30-34)55-28-26-54(27-29-55)38-20-18-36(19-21-38)51-64(61,62)41-22-23-42(44(31-41)56(59)60)50-37(24-25-52(2)3)32-63-40-12-7-6-8-13-40/h6-23,30-31,37,50-51H,5,24-29,32H2,1-4H3,(H,57,58)/t37-/m1/s1
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0.800n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM26218
PNG
((3S,6S,10aS)-N-(diphenylmethyl)-6-[(2S)-2-(methyla...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C28H36N4O3/c1-19(29-2)26(33)30-23-16-10-9-15-22-17-18-24(32(22)28(23)35)27(34)31-25(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,19,22-25,29H,9-10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t19-,22-,23-,24-/m0/s1
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1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50393507
PNG
(CHEMBL2158053)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1)c1ccccc1)C(=O)CC(C)C |r|
Show InChI InChI=1S/C54H86N12O7S/c1-37(2)33-48(69)64-32-28-40-26-27-44(66(40)53(72)42(34-64)58-51(70)38(3)55-4)52(71)60-49(39-21-13-11-14-22-39)41-35-65(63-62-41)31-20-10-8-6-5-7-9-18-29-56-46(67)24-15-12-19-30-57-47(68)25-17-16-23-45-50-43(36-74-45)59-54(73)61-50/h11,13-14,21-22,35,37-38,40,42-45,49-50,55H,5-10,12,15-20,23-34,36H2,1-4H3,(H,56,67)(H,57,68)(H,58,70)(H,60,71)(H2,59,61,73)/t38-,40+,42-,43-,44-,45-,49-,50-/m0/s1
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<1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay


J Med Chem 54: 2714-26 (2011)


Article DOI: 10.1021/jm101505d
BindingDB Entry DOI: 10.7270/Q2H70GXK
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50393637
PNG
(CHEMBL2158606)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCOCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C64H84N10O9/c1-43(65-3)59(77)67-51-41-71(37-35-49-31-33-53(73(49)63(51)81)61(79)69-57(45-21-9-5-10-22-45)46-23-11-6-12-24-46)55(75)29-17-19-39-83-40-20-18-30-56(76)72-38-36-50-32-34-54(74(50)64(82)52(42-72)68-60(78)44(2)66-4)62(80)70-58(47-25-13-7-14-26-47)48-27-15-8-16-28-48/h5-16,21-28,43-44,49-54,57-58,65-66H,17-20,29-42H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)/t43-,44-,49+,50+,51-,52-,53-,54-/m0/s1
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1n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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1.10n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50393633
PNG
(CHEMBL2158602)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C62H80N10O8/c1-41(63-3)57(75)65-49-39-69(37-35-47-31-33-51(71(47)61(49)79)59(77)67-55(43-21-11-7-12-22-43)44-23-13-8-14-24-44)53(73)29-19-5-6-20-30-54(74)70-38-36-48-32-34-52(72(48)62(80)50(40-70)66-58(76)42(2)64-4)60(78)68-56(45-25-15-9-16-26-45)46-27-17-10-18-28-46/h7-18,21-28,41-42,47-52,55-56,63-64H,5-6,19-20,29-40H2,1-4H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)/t41-,42-,47+,48+,49-,50-,51-,52-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50393637
PNG
(CHEMBL2158606)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCOCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C64H84N10O9/c1-43(65-3)59(77)67-51-41-71(37-35-49-31-33-53(73(49)63(51)81)61(79)69-57(45-21-9-5-10-22-45)46-23-11-6-12-24-46)55(75)29-17-19-39-83-40-20-18-30-56(76)72-38-36-50-32-34-54(74(50)64(82)52(42-72)68-60(78)44(2)66-4)62(80)70-58(47-25-13-7-14-26-47)48-27-15-8-16-28-48/h5-16,21-28,43-44,49-54,57-58,65-66H,17-20,29-42H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)/t43-,44-,49+,50+,51-,52-,53-,54-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50388990
PNG
(CHEMBL2063893)
Show SMILES CNC(=O)c1c(c(cn1C)-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C47H51ClN8O5S2/c1-49-47(57)46-45(42(31-53(46)4)33-13-15-35(48)16-14-33)34-9-8-10-39(29-34)55-27-25-54(26-28-55)38-19-17-36(18-20-38)51-63(60,61)41-21-22-43(44(30-41)56(58)59)50-37(23-24-52(2)3)32-62-40-11-6-5-7-12-40/h5-22,29-31,37,50-51H,23-28,32H2,1-4H3,(H,49,57)/t37-/m1/s1
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1.20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50273673
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methylamino)pr...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H35N5O3/c1-18(28-2)25(33)30-22-17-29-16-15-21-13-14-23(32(21)27(22)35)26(34)31-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-24,28-29H,13-17H2,1-2H3,(H,30,33)(H,31,34)/t18-,21+,22-,23-/m0/s1
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1.20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50393632
PNG
(CHEMBL2158601)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C60H76N10O8/c1-39(61-3)55(73)63-47-37-67(35-33-45-29-31-49(69(45)59(47)77)57(75)65-53(41-19-9-5-10-20-41)42-21-11-6-12-22-42)51(71)27-17-18-28-52(72)68-36-34-46-30-32-50(70(46)60(78)48(38-68)64-56(74)40(2)62-4)58(76)66-54(43-23-13-7-14-24-43)44-25-15-8-16-26-44/h5-16,19-26,39-40,45-50,53-54,61-62H,17-18,27-38H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t39-,40-,45+,46+,47-,48-,49-,50-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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1.30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313984
PNG
(2-(2,2,3,3-tetrafluoro-3-(3-(5-hydroxypyridin-2-yl...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)C(F)(F)C(F)(F)c1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H14F4N4O5/c18-16(19,14(29)23-10-4-2-1-3-9(10)13(27)28)17(20,21)15-24-12(25-30-15)11-6-5-8(26)7-22-11/h5-7,26H,1-4H2,(H,23,29)(H,27,28)
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1.40n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50388986
PNG
(CHEMBL2063886)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)C#Cc1cccc(c1)-c1c(cn(CC[C@H](O)CO)c1C(=O)NCCCN1CCN(C)CC1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C55H63ClN8O7S2/c1-60(2)29-25-46(39-72-48-11-5-4-6-12-48)58-51-24-23-49(36-52(51)64(68)69)73(70,71)59-45-21-15-40(16-22-45)13-14-41-9-7-10-43(35-41)53-50(42-17-19-44(56)20-18-42)37-63(30-26-47(66)38-65)54(53)55(67)57-27-8-28-62-33-31-61(3)32-34-62/h4-7,9-12,15-24,35-37,46-47,58-59,65-66H,8,25-34,38-39H2,1-3H3,(H,57,67)/t46-,47+/m1/s1
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1.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50273699
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methyl-amino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H41N5O4/c1-24(36-2)33(42)37-29-23-39(31(41)22-25-12-6-3-7-13-25)21-20-28-18-19-30(40(28)35(29)44)34(43)38-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-30,32,36H,18-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,28+,29-,30-/m0/s1
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1.5n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50393507
PNG
(CHEMBL2158053)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCCCNC(=O)CCCCCNC(=O)CCCC[C@@H]2SC[C@@H]3NC(=O)N[C@H]23)nn1)c1ccccc1)C(=O)CC(C)C |r|
Show InChI InChI=1S/C54H86N12O7S/c1-37(2)33-48(69)64-32-28-40-26-27-44(66(40)53(72)42(34-64)58-51(70)38(3)55-4)52(71)60-49(39-21-13-11-14-22-39)41-35-65(63-62-41)31-20-10-8-6-5-7-9-18-29-56-46(67)24-15-12-19-30-57-47(68)25-17-16-23-45-50-43(36-74-45)59-54(73)61-50/h11,13-14,21-22,35,37-38,40,42-45,49-50,55H,5-10,12,15-20,23-34,36H2,1-4H3,(H,56,67)(H,57,68)(H,58,70)(H,60,71)(H2,59,61,73)/t38-,40+,42-,43-,44-,45-,49-,50-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human cIAP2 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay


J Med Chem 54: 2714-26 (2011)


Article DOI: 10.1021/jm101505d
BindingDB Entry DOI: 10.7270/Q2H70GXK
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50388992
PNG
(CHEMBL2063895)
Show SMILES CCOC(=O)c1c(c(cn1C)-c1ccc(Cl)cc1)-c1cccc(c1)N1CCN(CC1)c1ccc(NS(=O)(=O)c2ccc(N[C@H](CCN(C)C)CSc3ccccc3)c(c2)[N+]([O-])=O)cc1 |r|
Show InChI InChI=1S/C48H52ClN7O6S2/c1-5-62-48(57)47-46(43(32-53(47)4)34-14-16-36(49)17-15-34)35-10-9-11-40(30-35)55-28-26-54(27-29-55)39-20-18-37(19-21-39)51-64(60,61)42-22-23-44(45(31-42)56(58)59)50-38(24-25-52(2)3)33-63-41-12-7-6-8-13-41/h6-23,30-32,38,50-51H,5,24-29,33H2,1-4H3/t38-/m1/s1
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1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization ass...


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50393631
PNG
(CHEMBL2158600)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C58H72N10O8/c1-37(59-3)53(71)61-45-35-65(33-31-43-25-27-47(67(43)57(45)75)55(73)63-51(39-17-9-5-10-18-39)40-19-11-6-12-20-40)49(69)29-30-50(70)66-34-32-44-26-28-48(68(44)58(76)46(36-66)62-54(72)38(2)60-4)56(74)64-52(41-21-13-7-14-22-41)42-23-15-8-16-24-42/h5-24,37-38,43-48,51-52,59-60H,25-36H2,1-4H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)/t37-,38-,43+,44+,45-,46-,47-,48-/m0/s1
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1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Bcl-2-like protein 1


(Homo sapiens (Human))
BDBM50388986
PNG
(CHEMBL2063886)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)Nc1ccc(cc1)C#Cc1cccc(c1)-c1c(cn(CC[C@H](O)CO)c1C(=O)NCCCN1CCN(C)CC1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C55H63ClN8O7S2/c1-60(2)29-25-46(39-72-48-11-5-4-6-12-48)58-51-24-23-49(36-52(51)64(68)69)73(70,71)59-45-21-15-40(16-22-45)13-14-41-9-7-10-43(35-41)53-50(42-17-19-44(56)20-18-42)37-63(30-26-47(66)38-65)54(53)55(67)57-27-8-28-62-33-31-61(3)32-34-62/h4-7,9-12,15-24,35-37,46-47,58-59,65-66H,8,25-34,38-39H2,1-3H3,(H,57,67)/t46-,47+/m1/s1
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1.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 8X His-tagged human Bcl-xL expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization ass...


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 8


(Homo sapiens (Human))
BDBM26218
PNG
((3S,6S,10aS)-N-(diphenylmethyl)-6-[(2S)-2-(methyla...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C28H36N4O3/c1-19(29-2)26(33)30-23-16-10-9-15-22-17-18-24(32(22)28(23)35)27(34)31-25(20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-8,11-14,19,22-25,29H,9-10,15-18H2,1-2H3,(H,30,33)(H,31,34)/t19-,22-,23-,24-/m0/s1
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1.80n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-2 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50393635
PNG
(CHEMBL2158604)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCCCCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C66H88N10O8/c1-45(67-3)61(79)69-53-43-73(41-39-51-35-37-55(75(51)65(53)83)63(81)71-59(47-25-15-11-16-26-47)48-27-17-12-18-28-48)57(77)33-23-9-7-5-6-8-10-24-34-58(78)74-42-40-52-36-38-56(76(52)66(84)54(44-74)70-62(80)46(2)68-4)64(82)72-60(49-29-19-13-20-30-49)50-31-21-14-22-32-50/h11-22,25-32,45-46,51-56,59-60,67-68H,5-10,23-24,33-44H2,1-4H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)/t45-,46-,51+,52+,53-,54-,55-,56-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50393505
PNG
(CHEMBL2158051)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CC(C)C |r|
Show InChI InChI=1S/C32H43N5O4/c1-21(2)19-28(38)36-18-17-25-15-16-27(37(25)32(41)26(20-36)34-30(39)22(3)33-4)31(40)35-29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-14,21-22,25-27,29,33H,15-20H2,1-4H3,(H,34,39)(H,35,40)/t22-,25+,26-,27-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay


J Med Chem 54: 2714-26 (2011)


Article DOI: 10.1021/jm101505d
BindingDB Entry DOI: 10.7270/Q2H70GXK
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 8


(Homo sapiens (Human))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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1.90n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-2 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50393633
PNG
(CHEMBL2158602)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C62H80N10O8/c1-41(63-3)57(75)65-49-39-69(37-35-47-31-33-51(71(47)61(49)79)59(77)67-55(43-21-11-7-12-22-43)44-23-13-8-14-24-44)53(73)29-19-5-6-20-30-54(74)70-38-36-48-32-34-52(72(48)62(80)50(40-70)66-58(76)42(2)64-4)60(78)68-56(45-25-15-9-16-26-45)46-27-17-10-18-28-46/h7-18,21-28,41-42,47-52,55-56,63-64H,5-6,19-20,29-40H2,1-4H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)/t41-,42-,47+,48+,49-,50-,51-,52-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50343522
PNG
((S,3S,3'S,6S,6'S,10aS,10a'S)-N,N'-((1S,1'S)-(1,1'-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCc2ccc(CCCCn3cc(nn3)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)c3ccccc3)cc2)nn1)c1ccccc1 |r|
Show InChI InChI=1S/C62H84N14O6/c1-41(63-3)57(77)65-49-27-13-11-25-47-33-35-53(75(47)61(49)81)59(79)67-55(45-21-7-5-8-22-45)51-39-73(71-69-51)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-74-40-52(70-72-74)56(46-23-9-6-10-24-46)68-60(80)54-36-34-48-26-12-14-28-50(62(82)76(48)54)66-58(78)42(2)64-4/h5-10,21-24,29-32,39-42,47-50,53-56,63-64H,11-20,25-28,33-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)/t41-,42-,47-,48-,49-,50-,53-,54-,55-,56-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Apoptosis regulator Bcl-2


(Homo sapiens (Human))
BDBM50388982
PNG
(CHEMBL2063882)
Show SMILES CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1[N+]([O-])=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(CC1)c1cccc(c1)-c1c(cn(CC[C@H](O)CO)c1C(=O)NCCCN1CCN(C)CC1)-c1ccc(Cl)cc1 |r|
Show InChI InChI=1S/C58H71ClN10O8S2/c1-63(2)27-23-46(41-78-50-11-5-4-6-12-50)61-53-22-21-51(38-54(53)69(74)75)79(76,77)62-57(72)43-15-19-47(20-16-43)66-33-35-67(36-34-66)48-10-7-9-44(37-48)55-52(42-13-17-45(59)18-14-42)39-68(28-24-49(71)40-70)56(55)58(73)60-25-8-26-65-31-29-64(3)30-32-65/h4-7,9-22,37-39,46,49,61,70-71H,8,23-36,40-41H2,1-3H3,(H,60,73)(H,62,72)/t46-,49+/m1/s1
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2n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to N-terminus 6X His-tagged human Bcl2 expressed in Escherichia coli BL21 (DE3) cells after 2 hrs by fluorescence polarization assay


J Med Chem 55: 4664-82 (2012)


Article DOI: 10.1021/jm300178u
BindingDB Entry DOI: 10.7270/Q2862HHV
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50393634
PNG
(CHEMBL2158603)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C64H84N10O8/c1-43(65-3)59(77)67-51-41-71(39-37-49-33-35-53(73(49)63(51)81)61(79)69-57(45-23-13-9-14-24-45)46-25-15-10-16-26-46)55(75)31-21-7-5-6-8-22-32-56(76)72-40-38-50-34-36-54(74(50)64(82)52(42-72)68-60(78)44(2)66-4)62(80)70-58(47-27-17-11-18-28-47)48-29-19-12-20-30-48/h9-20,23-30,43-44,49-54,57-58,65-66H,5-8,21-22,31-42H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)/t43-,44-,49+,50+,51-,52-,53-,54-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50393636
PNG
(CHEMBL2158605)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCc1ccc(CCCCC(=O)N2CC[C@H]3CC[C@H](N3C(=O)[C@H](C2)NC(=O)[C@H](C)NC)C(=O)NC(c2ccccc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C70H88N10O8/c1-47(71-3)65(83)73-57-45-77(43-41-55-37-39-59(79(55)69(57)87)67(85)75-63(51-23-9-5-10-24-51)52-25-11-6-12-26-52)61(81)31-19-17-21-49-33-35-50(36-34-49)22-18-20-32-62(82)78-44-42-56-38-40-60(80(56)70(88)58(46-78)74-66(84)48(2)72-4)68(86)76-64(53-27-13-7-14-28-53)54-29-15-8-16-30-54/h5-16,23-30,33-36,47-48,55-60,63-64,71-72H,17-22,31-32,37-46H2,1-4H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)/t47-,48-,55+,56+,57-,58-,59-,60-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50393634
PNG
(CHEMBL2158603)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C64H84N10O8/c1-43(65-3)59(77)67-51-41-71(39-37-49-33-35-53(73(49)63(51)81)61(79)69-57(45-23-13-9-14-24-45)46-25-15-10-16-26-46)55(75)31-21-7-5-6-8-22-32-56(76)72-40-38-50-34-36-54(74(50)64(82)52(42-72)68-60(78)44(2)66-4)62(80)70-58(47-27-17-11-18-28-47)48-29-19-12-20-30-48/h9-20,23-30,43-44,49-54,57-58,65-66H,5-8,21-22,31-42H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)/t43-,44-,49+,50+,51-,52-,53-,54-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50393630
PNG
(CHEMBL2158599)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1 |r|
Show InChI InChI=1S/C56H80N14O6/c1-37(57-3)51(71)59-43-27-17-15-25-41-29-31-47(69(41)55(43)75)53(73)61-49(39-21-11-9-12-22-39)45-35-67(65-63-45)33-19-7-5-6-8-20-34-68-36-46(64-66-68)50(40-23-13-10-14-24-40)62-54(74)48-32-30-42-26-16-18-28-44(56(76)70(42)48)60-52(72)38(2)58-4/h9-14,21-24,35-38,41-44,47-50,57-58H,5-8,15-20,25-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50393632
PNG
(CHEMBL2158601)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C60H76N10O8/c1-39(61-3)55(73)63-47-37-67(35-33-45-29-31-49(69(45)59(47)77)57(75)65-53(41-19-9-5-10-20-41)42-21-11-6-12-22-42)51(71)27-17-18-28-52(72)68-36-34-46-30-32-50(70(46)60(78)48(38-68)64-56(74)40(2)62-4)58(76)66-54(43-23-13-7-14-24-43)44-25-15-8-16-26-44/h5-16,19-26,39-40,45-50,53-54,61-62H,17-18,27-38H2,1-4H3,(H,63,73)(H,64,74)(H,65,75)(H,66,76)/t39-,40-,45+,46+,47-,48-,49-,50-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50393630
PNG
(CHEMBL2158599)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCCCCCn2cc(nn2)[C@@H](NC(=O)[C@@H]2CC[C@@H]3CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N23)c2ccccc2)nn1)c1ccccc1 |r|
Show InChI InChI=1S/C56H80N14O6/c1-37(57-3)51(71)59-43-27-17-15-25-41-29-31-47(69(41)55(43)75)53(73)61-49(39-21-11-9-12-22-39)45-35-67(65-63-45)33-19-7-5-6-8-20-34-68-36-46(64-66-68)50(40-23-13-10-14-24-40)62-54(74)48-32-30-42-26-16-18-28-44(56(76)70(42)48)60-52(72)38(2)58-4/h9-14,21-24,35-38,41-44,47-50,57-58H,5-8,15-20,25-34H2,1-4H3,(H,59,71)(H,60,72)(H,61,73)(H,62,74)/t37-,38-,41-,42-,43-,44-,47-,48-,49-,50-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50343522
PNG
((S,3S,3'S,6S,6'S,10aS,10a'S)-N,N'-((1S,1'S)-(1,1'-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCCC[C@H]2CC[C@H](N2C1=O)C(=O)N[C@H](c1cn(CCCCc2ccc(CCCCn3cc(nn3)[C@@H](NC(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)[C@H](C)NC)C(=O)N34)c3ccccc3)cc2)nn1)c1ccccc1 |r|
Show InChI InChI=1S/C62H84N14O6/c1-41(63-3)57(77)65-49-27-13-11-25-47-33-35-53(75(47)61(49)81)59(79)67-55(45-21-7-5-8-22-45)51-39-73(71-69-51)37-17-15-19-43-29-31-44(32-30-43)20-16-18-38-74-40-52(70-72-74)56(46-23-9-6-10-24-46)68-60(80)54-36-34-48-26-12-14-28-50(62(82)76(48)54)66-58(78)42(2)64-4/h5-10,21-24,29-32,39-42,47-50,53-56,63-64H,11-20,25-28,33-38H2,1-4H3,(H,65,77)(H,66,78)(H,67,79)(H,68,80)/t41-,42-,47-,48-,49-,50-,53-,54-,55-,56-/m0/s1
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2n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50393636
PNG
(CHEMBL2158605)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCc1ccc(CCCCC(=O)N2CC[C@H]3CC[C@H](N3C(=O)[C@H](C2)NC(=O)[C@H](C)NC)C(=O)NC(c2ccccc2)c2ccccc2)cc1 |r|
Show InChI InChI=1S/C70H88N10O8/c1-47(71-3)65(83)73-57-45-77(43-41-55-37-39-59(79(55)69(57)87)67(85)75-63(51-23-9-5-10-24-51)52-25-11-6-12-26-52)61(81)31-19-17-21-49-33-35-50(36-34-49)22-18-20-32-62(82)78-44-42-56-38-40-60(80(56)70(88)58(46-78)74-66(84)48(2)72-4)68(86)76-64(53-27-13-7-14-28-53)54-29-15-8-16-30-54/h5-16,23-30,33-36,47-48,55-60,63-64,71-72H,17-22,31-32,37-46H2,1-4H3,(H,73,83)(H,74,84)(H,75,85)(H,76,86)/t47-,48-,55+,56+,57-,58-,59-,60-/m0/s1
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2.90n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50393631
PNG
(CHEMBL2158600)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C58H72N10O8/c1-37(59-3)53(71)61-45-35-65(33-31-43-25-27-47(67(43)57(45)75)55(73)63-51(39-17-9-5-10-18-39)40-19-11-6-12-20-40)49(69)29-30-50(70)66-34-32-44-26-28-48(68(44)58(76)46(36-66)62-54(72)38(2)60-4)56(74)64-52(41-21-13-7-14-22-41)42-23-15-8-16-24-42/h5-24,37-38,43-48,51-52,59-60H,25-36H2,1-4H3,(H,61,71)(H,62,72)(H,63,73)(H,64,74)/t37-,38-,43+,44+,45-,46-,47-,48-/m0/s1
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3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313977
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)C1=C(CCCC1)NC(=O)CCc1nc(no1)-c1ccc(O)cn1 |t:3|
Show InChI InChI=1S/C17H18N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h5-6,9,22H,1-4,7-8H2,(H,19,23)(H,24,25)
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3n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50273698
PNG
((5S,8S,10aR)-3-Acetyl-N-benzhydryl-5-((S)-2-(methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(C)=O |r|
Show InChI InChI=1S/C29H37N5O4/c1-19(30-3)27(36)31-24-18-33(20(2)35)17-16-23-14-15-25(34(23)29(24)38)28(37)32-26(21-10-6-4-7-11-21)22-12-8-5-9-13-22/h4-13,19,23-26,30H,14-18H2,1-3H3,(H,31,36)(H,32,37)/t19-,23+,24-,25-/m0/s1
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3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM50393635
PNG
(CHEMBL2158604)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCCCCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C66H88N10O8/c1-45(67-3)61(79)69-53-43-73(41-39-51-35-37-55(75(51)65(53)83)63(81)71-59(47-25-15-11-16-26-47)48-27-17-12-18-28-48)57(77)33-23-9-7-5-6-8-10-24-34-58(78)74-42-40-52-36-38-56(76(52)66(84)54(44-74)70-62(80)46(2)68-4)64(82)72-60(49-29-19-13-20-30-49)50-31-21-14-22-32-50/h11-22,25-32,45-46,51-56,59-60,67-68H,5-10,23-24,33-44H2,1-4H3,(H,69,79)(H,70,80)(H,71,81)(H,72,82)/t45-,46-,51+,52+,53-,54-,55-,56-/m0/s1
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3n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR2-BIR3 domain of XIAP by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50273674
PNG
((5S,8S,10aR)-N-Benzhydryl-3-methyl-5-((S)-2-(methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(C)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C28H37N5O3/c1-19(29-2)26(34)30-23-18-32(3)17-16-22-14-15-24(33(22)28(23)36)27(35)31-25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-13,19,22-25,29H,14-18H2,1-3H3,(H,30,34)(H,31,35)/t19-,22+,23-,24-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50393633
PNG
(CHEMBL2158602)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C62H80N10O8/c1-41(63-3)57(75)65-49-39-69(37-35-47-31-33-51(71(47)61(49)79)59(77)67-55(43-21-11-7-12-22-43)44-23-13-8-14-24-44)53(73)29-19-5-6-20-30-54(74)70-38-36-48-32-34-52(72(48)62(80)50(40-70)66-58(76)42(2)64-4)60(78)68-56(45-25-15-9-16-26-45)46-27-17-10-18-28-46/h7-18,21-28,41-42,47-52,55-56,63-64H,5-6,19-20,29-40H2,1-4H3,(H,65,75)(H,66,76)(H,67,77)(H,68,78)/t41-,42-,47+,48+,49-,50-,51-,52-/m0/s1
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3.30n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50393638
PNG
(CHEMBL2158607)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)c1ccc(cc1)C(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C62H72N10O8/c1-39(63-3)55(73)65-49-37-69(35-33-47-29-31-51(71(47)61(49)79)57(75)67-53(41-17-9-5-10-18-41)42-19-11-6-12-20-42)59(77)45-25-27-46(28-26-45)60(78)70-36-34-48-30-32-52(72(48)62(80)50(38-70)66-56(74)40(2)64-4)58(76)68-54(43-21-13-7-14-22-43)44-23-15-8-16-24-44/h5-28,39-40,47-54,63-64H,29-38H2,1-4H3,(H,65,73)(H,66,74)(H,67,75)(H,68,76)/t39-,40-,47+,48+,49-,50-,51-,52-/m0/s1
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3.60n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP1 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 2


(Homo sapiens (Human))
BDBM50273638
PNG
((5S,8S,10aR)-N-Benzhydryl-3-benzyl-5-((S)-2-(methy...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(Cc2ccccc2)CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C34H41N5O3/c1-24(35-2)32(40)36-29-23-38(22-25-12-6-3-7-13-25)21-20-28-18-19-30(39(28)34(29)42)33(41)37-31(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-31,35H,18-23H2,1-2H3,(H,36,40)(H,37,41)/t24-,28+,29-,30-/m0/s1
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3.70n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-1 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 3 (IAP1 BIR3)


(Homo sapiens (Human))
BDBM50393637
PNG
(CHEMBL2158606)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)CCCCOCCCCC(=O)N1CC[C@H]2CC[C@H](N2C(=O)[C@H](C1)NC(=O)[C@H](C)NC)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C64H84N10O9/c1-43(65-3)59(77)67-51-41-71(37-35-49-31-33-53(73(49)63(51)81)61(79)69-57(45-21-9-5-10-22-45)46-23-11-6-12-24-46)55(75)29-17-19-39-83-40-20-18-30-56(76)72-38-36-50-32-34-54(74(50)64(82)52(42-72)68-60(78)44(2)66-4)62(80)70-58(47-25-13-7-14-26-47)48-27-15-8-16-28-48/h5-16,21-28,43-44,49-54,57-58,65-66H,17-20,29-42H2,1-4H3,(H,67,77)(H,68,78)(H,69,79)(H,70,80)/t43-,44-,49+,50+,51-,52-,53-,54-/m0/s1
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4n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Binding affinity to BIR3 domain of cIAP2 by fluorescence polarization assay


J Med Chem 55: 106-14 (2012)


Article DOI: 10.1021/jm201072x
BindingDB Entry DOI: 10.7270/Q2BG2Q3B
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313978
PNG
(2-(3-(3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES CC(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:20|
Show InChI InChI=1S/C18H20N4O5/c1-10(17(24)20-13-5-3-2-4-12(13)18(25)26)8-15-21-16(22-27-15)14-7-6-11(23)9-19-14/h6-7,9-10,23H,2-5,8H2,1H3,(H,20,24)(H,25,26)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM50313976
PNG
(2-({3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5...)
Show SMILES CC(C)(Cc1nc(no1)-c1ccc(O)cn1)C(=O)NC1=C(CCCC1)C(O)=O |t:21|
Show InChI InChI=1S/C19H22N4O5/c1-19(2,18(27)21-13-6-4-3-5-12(13)17(25)26)9-15-22-16(23-28-15)14-8-7-11(24)10-20-14/h7-8,10,24H,3-6,9H2,1-2H3,(H,21,27)(H,25,26)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Hydroxycarboxylic acid receptor 2


(Homo sapiens (Human))
BDBM23533
PNG
(2-{3-[3-(5-hydroxypyridin-2-yl)-1,2,4-oxadiazol-5-...)
Show SMILES OC(=O)c1ccccc1NC(=O)CCc1nc(no1)-c1ccc(O)cn1
Show InChI InChI=1S/C17H14N4O5/c22-10-5-6-13(18-9-10)16-20-15(26-21-16)8-7-14(23)19-12-4-2-1-3-11(12)17(24)25/h1-6,9,22H,7-8H2,(H,19,23)(H,24,25)
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4n/an/an/an/an/an/an/an/a



Merck Research Laboratories

Curated by ChEMBL


Assay Description
Displacement of [3H]NA from cloned human GPR109A receptor expressed in CHO-K1 cells by spectrophotometry


J Med Chem 53: 2666-70 (2010)


Article DOI: 10.1021/jm100022r
BindingDB Entry DOI: 10.7270/Q2NS0V2P
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 8


(Homo sapiens (Human))
BDBM50273699
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methyl-amino)p...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CN(CC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1)C(=O)Cc1ccccc1 |r|
Show InChI InChI=1S/C35H41N5O4/c1-24(36-2)33(42)37-29-23-39(31(41)22-25-12-6-3-7-13-25)21-20-28-18-19-30(40(28)35(29)44)34(43)38-32(26-14-8-4-9-15-26)27-16-10-5-11-17-27/h3-17,24,28-30,32,36H,18-23H2,1-2H3,(H,37,42)(H,38,43)/t24-,28+,29-,30-/m0/s1
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4.20n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-2 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
Baculoviral IAP repeat-containing protein 8


(Homo sapiens (Human))
BDBM50273673
PNG
((5S,8S,10aR)-N-Benzhydryl-5-((S)-2-(methylamino)pr...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CNCC[C@H]2CC[C@H](N2C1=O)C(=O)NC(c1ccccc1)c1ccccc1 |r|
Show InChI InChI=1S/C27H35N5O3/c1-18(28-2)25(33)30-22-17-29-16-15-21-13-14-23(32(21)27(22)35)26(34)31-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-12,18,21-24,28-29H,13-17H2,1-2H3,(H,30,33)(H,31,34)/t18-,21+,22-,23-/m0/s1
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4.60n/an/an/an/an/an/an/an/a



University of Michigan

Curated by ChEMBL


Assay Description
Displacement of fluorescently tagged SM5F from human cIAP-2 BIR3 expressed in Escherichia coli BL21 cells by fluorescence polarization assay


J Med Chem 51: 8158-62 (2008)


Article DOI: 10.1021/jm801254r
BindingDB Entry DOI: 10.7270/Q2BR8S2R
More data for this
Ligand-Target Pair
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