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Compile Data Set for Download or QSAR

Marvin 2D Structure

Wt: 470.5
BDBM17347
Wt: 470.5
BDBM17348
Wt: 428.5
BDBM27924
Wt: 468.5
BDBM27927
Wt: 470.6
BDBM27928
Wt: 468.5
BDBM27930
Wt: 469.5
BDBM27931
Wt: 470.5
BDBM27932
Wt: 470.6
BDBM27933
Wt: 468.5
BDBM27934
Wt: 457.6
BDBM27936
Wt: 458.5
BDBM27938
Wt: 469.6
BDBM27939
Wt: 452.5
BDBM27941
Wt: 464.5
BDBM27942
Displayed 1 to 15 (of 32 total )  |  Next  |  Last  >>

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB (change energy unit to kcal/mol)

Found 33 hits in this display   
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
ML-IAP-BIR


(Homo sapiens (human))
BDBM27942
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H36N4O3/c1-18(2)24(30-25(32)19(3)28)27(34)31-16-10-15-23(31)26(33)29-17-22(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,18-19,22-24H,10,15-17,28H2,1-3H3,(H,29,33)(H,30,32)/t19-,23-,24-/m0/s1
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PubMed
43 -41.6n/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))
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 -39.6n/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)
cIAP1-BIR3


(Homo sapiens (human))
BDBM17347
PNG
((3R,6S,9aR)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC[C@H](N2C1=O)C(=O)Nc1cc(C)nn1-c1ccccc1
Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20+/m0/s1
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110 -39.3n/an/an/an/an/a7.222



Genentech



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


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
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 -37.2n/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))
BDBM17347
PNG
((3R,6S,9aR)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC[C@H](N2C1=O)C(=O)Nc1cc(C)nn1-c1ccccc1
Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20+/m0/s1
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270 -37.1n/an/an/an/an/a7.222



Genentech



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


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
X-linked inhibitor of apoptosis protein (XIAP)


(Homo sapiens (Human))
BDBM17347
PNG
((3R,6S,9aR)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC[C@H](N2C1=O)C(=O)Nc1cc(C)nn1-c1ccccc1
Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20+/m0/s1
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270n/an/an/an/an/an/an/an/a



University of Pittsburgh

Curated by ChEMBL


Assay Description
Inhibition of XIAP by FP assay


J Med Chem 54: 890-900 (2012)


Article DOI: 10.1021/jm101341m
BindingDB Entry DOI: 10.7270/Q2G73FQ9
More data for this
Ligand-Target Pair
ML-IAP-BIR


(Homo sapiens (human))
BDBM17347
PNG
((3R,6S,9aR)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC[C@H](N2C1=O)C(=O)Nc1cc(C)nn1-c1ccccc1
Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20+/m0/s1
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280 -37.0n/an/an/an/an/a7.222



Genentech



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


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
XIAP-BIR3


(Homo sapiens (human))
BDBM27936
PNG
((2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-{[methyl(phenyl)car...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccc3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C25H39N5O3/c1-16(26-5)22(31)28-21(25(2,3)4)23(32)30-15-14-17-12-13-19(20(17)30)27-24(33)29(6)18-10-8-7-9-11-18/h7-11,16-17,19-21,26H,12-15H2,1-6H3,(H,27,33)(H,28,31)/t16-,17+,19-,20-,21+/m0/s1
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330n/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))
BDBM27942
PNG
((2S)-1-[(2S)-2-[(2S)-2-aminopropanamido]-3-methylb...)
Show SMILES CC(C)[C@H](NC(=O)[C@H](C)N)C(=O)N1CCC[C@H]1C(=O)NCC(c1ccccc1)c1ccccc1
Show InChI InChI=1S/C27H36N4O3/c1-18(2)24(30-25(32)19(3)28)27(34)31-16-10-15-23(31)26(33)29-17-22(20-11-6-4-7-12-20)21-13-8-5-9-14-21/h4-9,11-14,18-19,22-24H,10,15-17,28H2,1-3H3,(H,29,33)(H,30,32)/t19-,23-,24-/m0/s1
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345n/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))
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 -35.9n/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)
cIAP2-BIR3


(Homo sapiens (human))
BDBM17347
PNG
((3R,6S,9aR)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCC[C@H]2SC[C@H](N2C1=O)C(=O)Nc1cc(C)nn1-c1ccccc1
Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20+/m0/s1
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490 -35.7n/an/an/an/an/a7.222



Genentech



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


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
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))
BDBM27928
PNG
(Azabicyclooctane scaffold, 14k | 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/C26H38N4O4/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/h7,9,14-16,19,21-22,27H,6,8,10-13H2,1-5H3,(H,28,32)(H,29,31)/t15-,16+,19-,21-,22+/m0/s1
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780 -34.5n/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
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 -34.5n/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 -33.9n/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))
BDBM27936
PNG
((2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-{[methyl(phenyl)car...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccc3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C25H39N5O3/c1-16(26-5)22(31)28-21(25(2,3)4)23(32)30-15-14-17-12-13-19(20(17)30)27-24(33)29(6)18-10-8-7-9-11-18/h7-11,16-17,19-21,26H,12-15H2,1-6H3,(H,27,33)(H,28,31)/t16-,17+,19-,20-,21+/m0/s1
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1.10E+3 -33.7n/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))
BDBM27928
PNG
(Azabicyclooctane scaffold, 14k | 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/C26H38N4O4/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/h7,9,14-16,19,21-22,27H,6,8,10-13H2,1-5H3,(H,28,32)(H,29,31)/t15-,16+,19-,21-,22+/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))
BDBM27933
PNG
(Azabicyclooctane scaffold, 14p | 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/C26H38N4O4/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/h6-9,15-16,18-19,21-22,27H,10-14H2,1-5H3,(H,28,32)(H,29,31)/t15-,16+,18?,19-,21-,22+/m0/s1
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1.30E+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))
BDBM27933
PNG
(Azabicyclooctane scaffold, 14p | 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/C26H38N4O4/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/h6-9,15-16,18-19,21-22,27H,10-14H2,1-5H3,(H,28,32)(H,29,31)/t15-,16+,18?,19-,21-,22+/m0/s1
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1.50E+3 -32.9n/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))
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))
BDBM27939
PNG
(Azabicyclooctane scaffold, 14v | 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)N3CCc4ccccc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C26H39N5O3/c1-16(27-5)23(32)29-22(26(2,3)4)24(33)31-15-13-18-10-11-19(21(18)31)28-25(34)30-14-12-17-8-6-7-9-20(17)30/h6-9,16,18-19,21-22,27H,10-15H2,1-5H3,(H,28,34)(H,29,32)/t16-,18+,19-,21-,22+/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))
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 -32.6n/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))
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 -32.5n/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))
BDBM27939
PNG
(Azabicyclooctane scaffold, 14v | 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)N3CCc4ccccc34)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C26H39N5O3/c1-16(27-5)23(32)29-22(26(2,3)4)24(33)31-15-13-18-10-11-19(21(18)31)28-25(34)30-14-12-17-8-6-7-9-20(17)30/h6-9,16,18-19,21-22,27H,10-15H2,1-5H3,(H,28,34)(H,29,32)/t16-,18+,19-,21-,22+/m0/s1
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1.90E+3 -32.3n/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))
BDBM17348
PNG
((3R,6S,9aS)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCC[C@@H]2SC[C@H](N2C1=O)C(=O)Nc1cc(C)nn1-c1ccccc1
Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20-/m0/s1
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3.00E+3 -31.2n/an/an/an/an/a7.222



Genentech



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


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
ML-IAP-BIR


(Homo sapiens (human))
BDBM17348
PNG
((3R,6S,9aS)-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H]1CCC[C@@H]2SC[C@H](N2C1=O)C(=O)Nc1cc(C)nn1-c1ccccc1
Show InChI InChI=1S/C23H30N6O3S/c1-14-12-19(29(27-14)16-8-5-4-6-9-16)26-22(31)18-13-33-20-11-7-10-17(23(32)28(18)20)25-21(30)15(2)24-3/h4-6,8-9,12,15,17-18,20,24H,7,10-11,13H2,1-3H3,(H,25,30)(H,26,31)/t15-,17-,18-,20-/m0/s1
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4.19E+3 -30.4n/an/an/an/an/a7.222



Genentech



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


ACS Chem Biol 1: 525-33 (2006)


Article DOI: 10.1021/cb600276q
BindingDB Entry DOI: 10.7270/Q2G15Z34
More data for this
Ligand-Target Pair
3D
3D Structure (docked)
ML-IAP-BIR


(Homo sapiens (human))
BDBM27938
PNG
((2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-{[methyl(pyridin-2-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccn3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C24H38N6O3/c1-15(25-5)21(31)28-20(24(2,3)4)22(32)30-14-12-16-10-11-17(19(16)30)27-23(33)29(6)18-9-7-8-13-26-18/h7-9,13,15-17,19-20,25H,10-12,14H2,1-6H3,(H,27,33)(H,28,31)/t15-,16+,17-,19-,20+/m0/s1
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5.20E+3 -29.9n/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
XIAP-BIR3


(Homo sapiens (human))
BDBM27938
PNG
((2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-{[methyl(pyridin-2-...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccn3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C24H38N6O3/c1-15(25-5)21(31)28-20(24(2,3)4)22(32)30-14-12-16-10-11-17(19(16)30)27-23(33)29(6)18-9-7-8-13-26-18/h7-9,13,15-17,19-20,25H,10-12,14H2,1-6H3,(H,27,33)(H,28,31)/t15-,16+,17-,19-,20+/m0/s1
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5.90E+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
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