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14 molecules are shown

Wt: 478.6
BDBM27919
Wt: 496.6
BDBM27920
Wt: 492.6
BDBM27921
Wt: 478.6
BDBM27923
Wt: 428.5
BDBM27924
Wt: 506.6
BDBM27925
Wt: 479.6
BDBM27926
Wt: 468.5
BDBM27927
Wt: 468.5
BDBM27930
Wt: 469.5
BDBM27931
Wt: 470.5
BDBM27932
Wt: 468.5
BDBM27934
Wt: 484.6
BDBM27935
Wt: 452.5
BDBM27941

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 29 hits for monomerid = 27919,27920,27921,27923,27924,27925,27926,27927,27930,27931,27932,27934,27935,27941   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kcal/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
cIAP1-BIR3


(Homo sapiens (human))
BDBM27919
PNG
(Azabicyclooctane scaffold, 14b | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C28H38N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-15-19-13-14-22(23(19)32)30-26(34)21-12-8-10-18-9-6-7-11-20(18)21/h6-12,17,19,22-24,29H,13-16H2,1-5H3,(H,30,34)(H,31,33)/t17-,19+,22-,23-,24+/m0/s1
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33n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
ML-IAP-BIR


(Homo sapiens (human))
BDBM27920
PNG
(Azabicyclooctane scaffold, 14c | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(F)c4ccccc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C28H37FN4O3/c1-16(30-5)25(34)32-24(28(2,3)4)27(36)33-15-14-17-10-13-22(23(17)33)31-26(35)20-11-12-21(29)19-9-7-6-8-18(19)20/h6-9,11-12,16-17,22-24,30H,10,13-15H2,1-5H3,(H,31,35)(H,32,34)/t16-,17+,22-,23-,24+/m0/s1
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38 -10.0n/an/an/an/an/a7.222



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
ML-IAP-BIR


(Homo sapiens (human))
BDBM27919
PNG
(Azabicyclooctane scaffold, 14b | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C28H38N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-15-19-13-14-22(23(19)32)30-26(34)21-12-8-10-18-9-6-7-11-20(18)21/h6-12,17,19,22-24,29H,13-16H2,1-5H3,(H,30,34)(H,31,33)/t17-,19+,22-,23-,24+/m0/s1
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46 -9.90n/an/an/an/an/a7.222



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
ML-IAP-BIR


(Homo sapiens (human))
BDBM27921
PNG
(Azabicyclooctane scaffold, 14d | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(C)c4ccccc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C29H40N4O3/c1-17-11-13-22(21-10-8-7-9-20(17)21)27(35)31-23-14-12-19-15-16-33(24(19)23)28(36)25(29(3,4)5)32-26(34)18(2)30-6/h7-11,13,18-19,23-25,30H,12,14-16H2,1-6H3,(H,31,35)(H,32,34)/t18-,19+,23-,24-,25+/m0/s1
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63 -9.72n/an/an/an/an/a7.222



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
ML-IAP-BIR


(Homo sapiens (human))
BDBM27923
PNG
(Azabicyclooctane scaffold, 14f | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4ccccc4c3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C28H38N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-15-14-19-12-13-22(23(19)32)30-26(34)21-11-10-18-8-6-7-9-20(18)16-21/h6-11,16-17,19,22-24,29H,12-15H2,1-5H3,(H,30,34)(H,31,33)/t17-,19+,22-,23-,24+/m0/s1
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91 -9.50n/an/an/an/an/a7.222



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
ML-IAP-BIR


(Homo sapiens (human))
BDBM27927
PNG
(Azabicyclooctane scaffold, 14j | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4occc4c3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C26H36N4O4/c1-15(27-5)23(31)29-22(26(2,3)4)25(33)30-12-10-16-6-8-19(21(16)30)28-24(32)18-7-9-20-17(14-18)11-13-34-20/h7,9,11,13-16,19,21-22,27H,6,8,10,12H2,1-5H3,(H,28,32)(H,29,31)/t15-,16+,19-,21-,22+/m0/s1
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100 -9.45n/an/an/an/an/a7.222



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
ML-IAP-BIR


(Homo sapiens (human))
BDBM27935
PNG
(Azabicyclooctane scaffold, 14r | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3csc4ccccc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C26H36N4O3S/c1-15(27-5)23(31)29-22(26(2,3)4)25(33)30-13-12-16-10-11-19(21(16)30)28-24(32)18-14-34-20-9-7-6-8-17(18)20/h6-9,14-16,19,21-22,27H,10-13H2,1-5H3,(H,28,32)(H,29,31)/t15-,16+,19-,21-,22+/m0/s1
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110 -9.39n/an/an/an/an/a7.222



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3


(Homo sapiens (human))
BDBM27919
PNG
(Azabicyclooctane scaffold, 14b | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4ccccc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C28H38N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-16-15-19-13-14-22(23(19)32)30-26(34)21-12-8-10-18-9-6-7-11-20(18)21/h6-12,17,19,22-24,29H,13-16H2,1-5H3,(H,30,34)(H,31,33)/t17-,19+,22-,23-,24+/m0/s1
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140n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM27935
PNG
(Azabicyclooctane scaffold, 14r | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3csc4ccccc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C26H36N4O3S/c1-15(27-5)23(31)29-22(26(2,3)4)25(33)30-13-12-16-10-11-19(21(16)30)28-24(32)18-14-34-20-9-7-6-8-17(18)20/h6-9,14-16,19,21-22,27H,10-13H2,1-5H3,(H,28,32)(H,29,31)/t15-,16+,19-,21-,22+/m0/s1
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160n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM27921
PNG
(Azabicyclooctane scaffold, 14d | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(C)c4ccccc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C29H40N4O3/c1-17-11-13-22(21-10-8-7-9-20(17)21)27(35)31-23-14-12-19-15-16-33(24(19)23)28(36)25(29(3,4)5)32-26(34)18(2)30-6/h7-11,13,18-19,23-25,30H,12,14-16H2,1-6H3,(H,31,35)(H,32,34)/t18-,19+,23-,24-,25+/m0/s1
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190n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM27920
PNG
(Azabicyclooctane scaffold, 14c | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc(F)c4ccccc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C28H37FN4O3/c1-16(30-5)25(34)32-24(28(2,3)4)27(36)33-15-14-17-10-13-22(23(17)33)31-26(35)20-11-12-21(29)19-9-7-6-8-18(19)20/h6-9,11-12,16-17,22-24,30H,10,13-15H2,1-5H3,(H,31,35)(H,32,34)/t16-,17+,22-,23-,24+/m0/s1
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210n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
ML-IAP-BIR


(Homo sapiens (human))
BDBM27931
PNG
(Azabicyclooctane scaffold, 14n | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4nn[nH]c4c3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C24H35N7O3/c1-13(25-5)21(32)27-20(24(2,3)4)23(34)31-11-10-14-6-9-17(19(14)31)26-22(33)15-7-8-16-18(12-15)29-30-28-16/h7-8,12-14,17,19-20,25H,6,9-11H2,1-5H3,(H,26,33)(H,27,32)(H,28,29,30)/t13-,14+,17-,19-,20+/m0/s1
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260 -8.89n/an/an/an/an/a7.222



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
ML-IAP-BIR


(Homo sapiens (human))
BDBM27934
PNG
(Azabicyclooctane scaffold, 14q | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3coc4ccccc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C26H36N4O4/c1-15(27-5)23(31)29-22(26(2,3)4)25(33)30-13-12-16-10-11-19(21(16)30)28-24(32)18-14-34-20-9-7-6-8-17(18)20/h6-9,14-16,19,21-22,27H,10-13H2,1-5H3,(H,28,32)(H,29,31)/t15-,16+,19-,21-,22+/m0/s1
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440 -8.58n/an/an/an/an/a7.222



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3


(Homo sapiens (human))
BDBM27927
PNG
(Azabicyclooctane scaffold, 14j | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4occc4c3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C26H36N4O4/c1-15(27-5)23(31)29-22(26(2,3)4)25(33)30-12-10-16-6-8-19(21(16)30)28-24(32)18-7-9-20-17(14-18)11-13-34-20/h7,9,11,13-16,19,21-22,27H,6,8,10,12H2,1-5H3,(H,28,32)(H,29,31)/t15-,16+,19-,21-,22+/m0/s1
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490n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM27924
PNG
(Azabicyclooctane scaffold, 14g | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccccc3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C24H36N4O3/c1-15(25-5)21(29)27-20(24(2,3)4)23(31)28-14-13-16-11-12-18(19(16)28)26-22(30)17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,26,30)(H,27,29)/t15-,16+,18-,19-,20+/m0/s1
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500n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM27934
PNG
(Azabicyclooctane scaffold, 14q | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3coc4ccccc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C26H36N4O4/c1-15(27-5)23(31)29-22(26(2,3)4)25(33)30-13-12-16-10-11-19(21(16)30)28-24(32)18-14-34-20-9-7-6-8-17(18)20/h6-9,14-16,19,21-22,27H,10-13H2,1-5H3,(H,28,32)(H,29,31)/t15-,16+,19-,21-,22+/m0/s1
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640n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
ML-IAP-BIR


(Homo sapiens (human))
BDBM27941
PNG
(N-{[(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)c1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C26H36N4O3/c1-17(27-5)23(31)29-22(26(2,3)4)25(33)30-15-9-12-19(30)16-28-24(32)21-14-8-11-18-10-6-7-13-20(18)21/h6-8,10-11,13-14,17,19,22,27H,9,12,15-16H2,1-5H3,(H,28,32)(H,29,31)/t17-,19-,22+/m0/s1
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780 -8.24n/an/an/an/an/a7.222



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
ML-IAP-BIR


(Homo sapiens (human))
BDBM27924
PNG
(Azabicyclooctane scaffold, 14g | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccccc3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C24H36N4O3/c1-15(25-5)21(29)27-20(24(2,3)4)23(31)28-14-13-16-11-12-18(19(16)28)26-22(30)17-9-7-6-8-10-17/h6-10,15-16,18-20,25H,11-14H2,1-5H3,(H,26,30)(H,27,29)/t15-,16+,18-,19-,20+/m0/s1
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1.00E+3 -8.10n/an/an/an/an/a7.222



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3


(Homo sapiens (human))
BDBM27923
PNG
(Azabicyclooctane scaffold, 14f | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4ccccc4c3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C28H38N4O3/c1-17(29-5)25(33)31-24(28(2,3)4)27(35)32-15-14-19-12-13-22(23(19)32)30-26(34)21-11-10-18-8-6-7-9-20(18)16-21/h6-11,16-17,19,22-24,29H,12-15H2,1-5H3,(H,30,34)(H,31,33)/t17-,19+,22-,23-,24+/m0/s1
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1.20E+3n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM27931
PNG
(Azabicyclooctane scaffold, 14n | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4nn[nH]c4c3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C24H35N7O3/c1-13(25-5)21(32)27-20(24(2,3)4)23(34)31-11-10-14-6-9-17(19(14)31)26-22(33)15-7-8-16-18(12-15)29-30-28-16/h7-8,12-14,17,19-20,25H,6,9-11H2,1-5H3,(H,26,33)(H,27,32)(H,28,29,30)/t13-,14+,17-,19-,20+/m0/s1
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1.50E+3n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM27941
PNG
(N-{[(2S)-1-[(2S)-3,3-dimethyl-2-[(2S)-2-(methylami...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1CNC(=O)c1cccc2ccccc12)C(C)(C)C
Show InChI InChI=1S/C26H36N4O3/c1-17(27-5)23(31)29-22(26(2,3)4)25(33)30-15-9-12-19(30)16-28-24(32)21-14-8-11-18-10-6-7-13-20(18)21/h6-8,10-11,13-14,17,19,22,27H,9,12,15-16H2,1-5H3,(H,28,32)(H,29,31)/t17-,19-,22+/m0/s1
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1.60E+3n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
ML-IAP-BIR


(Homo sapiens (human))
BDBM27926
PNG
(Azabicyclooctane scaffold, 14i | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4cccnc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C27H37N5O3/c1-16(28-5)24(33)31-23(27(2,3)4)26(35)32-15-13-18-11-12-20(22(18)32)30-25(34)19-10-6-8-17-9-7-14-29-21(17)19/h6-10,14,16,18,20,22-23,28H,11-13,15H2,1-5H3,(H,30,34)(H,31,33)/t16-,18+,20-,22-,23+/m0/s1
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1.70E+3 -7.79n/an/an/an/an/a7.222



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
ML-IAP-BIR


(Homo sapiens (human))
BDBM27930
PNG
(Azabicyclooctane scaffold, 14m | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4nc[nH]c4c3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C25H36N6O3/c1-14(26-5)22(32)30-21(25(2,3)4)24(34)31-11-10-15-6-9-18(20(15)31)29-23(33)16-7-8-17-19(12-16)28-13-27-17/h7-8,12-15,18,20-21,26H,6,9-11H2,1-5H3,(H,27,28)(H,29,33)(H,30,32)/t14-,15+,18-,20-,21+/m0/s1
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1.70E+3 -7.79n/an/an/an/an/a7.222



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3


(Homo sapiens (human))
BDBM27926
PNG
(Azabicyclooctane scaffold, 14i | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc4cccnc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C27H37N5O3/c1-16(28-5)24(33)31-23(27(2,3)4)26(35)32-15-13-18-11-12-20(22(18)32)30-25(34)19-10-6-8-17-9-7-14-29-21(17)19/h6-10,14,16,18,20,22-23,28H,11-13,15H2,1-5H3,(H,30,34)(H,31,33)/t16-,18+,20-,22-,23+/m0/s1
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1.80E+3n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
ML-IAP-BIR


(Homo sapiens (human))
BDBM27932
PNG
(Azabicyclooctane scaffold, 14o | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4nonc4c3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C24H34N6O4/c1-13(25-5)21(31)27-20(24(2,3)4)23(33)30-11-10-14-6-9-17(19(14)30)26-22(32)15-7-8-16-18(12-15)29-34-28-16/h7-8,12-14,17,19-20,25H,6,9-11H2,1-5H3,(H,26,32)(H,27,31)/t13-,14+,17-,19-,20+/m0/s1
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1.80E+3 -7.75n/an/an/an/an/a7.222



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3


(Homo sapiens (human))
BDBM27925
PNG
(Azabicyclooctane scaffold, 14h | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc(c3)S(C)(=O)=O)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C25H38N4O5S/c1-15(26-5)22(30)28-21(25(2,3)4)24(32)29-13-12-16-10-11-19(20(16)29)27-23(31)17-8-7-9-18(14-17)35(6,33)34/h7-9,14-16,19-21,26H,10-13H2,1-6H3,(H,27,31)(H,28,30)/t15-,16+,19-,20-,21+/m0/s1
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8.10E+3n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
XIAP-BIR3


(Homo sapiens (human))
BDBM27932
PNG
(Azabicyclooctane scaffold, 14o | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4nonc4c3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C24H34N6O4/c1-13(25-5)21(31)27-20(24(2,3)4)23(33)30-11-10-14-6-9-17(19(14)30)26-22(32)15-7-8-16-18(12-15)29-34-28-16/h7-8,12-14,17,19-20,25H,6,9-11H2,1-5H3,(H,26,32)(H,27,31)/t13-,14+,17-,19-,20+/m0/s1
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8.60E+3n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
ML-IAP-BIR


(Homo sapiens (human))
BDBM27925
PNG
(Azabicyclooctane scaffold, 14h | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3cccc(c3)S(C)(=O)=O)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C25H38N4O5S/c1-15(26-5)22(30)28-21(25(2,3)4)24(32)29-13-12-16-10-11-19(20(16)29)27-23(31)17-8-7-9-18(14-17)35(6,33)34/h7-9,14-16,19-21,26H,10-13H2,1-6H3,(H,27,31)(H,28,30)/t15-,16+,19-,20-,21+/m0/s1
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1.00E+4 -6.75n/an/an/an/an/a7.222



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3


(Homo sapiens (human))
BDBM27930
PNG
(Azabicyclooctane scaffold, 14m | N-[(3aR,6S,6aS)-1...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)c3ccc4nc[nH]c4c3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C25H36N6O3/c1-14(26-5)22(32)30-21(25(2,3)4)24(34)31-11-10-15-6-9-18(20(15)31)29-23(33)16-7-8-17-19(12-16)28-13-27-17/h7-8,12-15,18,20-21,26H,6,9-11H2,1-5H3,(H,27,28)(H,29,33)(H,30,32)/t14-,15+,18-,20-,21+/m0/s1
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1.43E+4n/an/an/an/an/an/an/an/a



Genentech, Inc.



Assay Description
Samples for fluorescence polarization affinity measurements were prepared by addition of serial dilutions of target protein to each well containing a...


J Med Chem 52: 1723-30 (2009)


Article DOI: 10.1021/jm801450c
BindingDB Entry DOI: 10.7270/Q2WH2N9H
More data for this
Ligand-Target Pair