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13 molecules are shown

Wt: 518.6
BDBM27918
Wt: 478.6
BDBM27919
Wt: 496.6
BDBM27920
Wt: 478.6
BDBM27923
Wt: 428.5
BDBM27924
Wt: 506.6
BDBM27925
Wt: 469.5
BDBM27931
Wt: 470.6
BDBM27933
Wt: 457.6
BDBM27936
Wt: 475.5
BDBM27937
Wt: 469.6
BDBM27939
Wt: 452.5
BDBM27941
Wt: 464.5
BDBM27942

Activity Spreadsheet -- Enzyme Inhibition Constant Data from BindingDB

Found 28 hits for monomerid = 27918,27919,27920,27923,27924,27925,27931,27933,27936,27937,27939,27941,27942   
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))
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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43 -9.94n/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))
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))
BDBM27918
PNG
((2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-(2,2-diphenylacetam...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c3ccccc3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C31H42N4O3/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-18-23-16-17-24(26(23)35)33-29(37)25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-27,32H,16-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23+,24-,26-,27+/m0/s1
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82 -9.56n/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))
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)
cIAP1-BIR3


(Homo sapiens (human))
BDBM27918
PNG
((2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-(2,2-diphenylacetam...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c3ccccc3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C31H42N4O3/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-18-23-16-17-24(26(23)35)33-29(37)25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-27,32H,16-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23+,24-,26-,27+/m0/s1
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129n/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))
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))
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)
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
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))
BDBM27918
PNG
((2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-(2,2-diphenylacetam...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)C(c3ccccc3)c3ccccc3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C31H42N4O3/c1-20(32-5)28(36)34-27(31(2,3)4)30(38)35-19-18-23-16-17-24(26(23)35)33-29(37)25(21-12-8-6-9-13-21)22-14-10-7-11-15-22/h6-15,20,23-27,32H,16-19H2,1-5H3,(H,33,37)(H,34,36)/t20-,23+,24-,26-,27+/m0/s1
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570n/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))
BDBM27937
PNG
((2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-{[(4-fluorophenyl)(...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccc(F)cc3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C25H38FN5O3/c1-15(27-5)22(32)29-21(25(2,3)4)23(33)31-14-13-16-7-12-19(20(16)31)28-24(34)30(6)18-10-8-17(26)9-11-18/h8-11,15-16,19-21,27H,7,12-14H2,1-6H3,(H,28,34)(H,29,32)/t15-,16+,19-,20-,21+/m0/s1
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580n/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))
BDBM27937
PNG
((2S)-N-[(2S)-1-[(3aR,6S,6aS)-6-{[(4-fluorophenyl)(...)
Show SMILES CN[C@@H](C)C(=O)N[C@H](C(=O)N1CC[C@H]2CC[C@H](NC(=O)N(C)c3ccc(F)cc3)[C@@H]12)C(C)(C)C
Show InChI InChI=1S/C25H38FN5O3/c1-15(27-5)22(32)29-21(25(2,3)4)23(33)31-14-13-16-7-12-19(20(16)31)28-24(34)30(6)18-10-8-17(26)9-11-18/h8-11,15-16,19-21,27H,7,12-14H2,1-6H3,(H,28,34)(H,29,32)/t15-,16+,19-,20-,21+/m0/s1
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740 -8.27n/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))
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)
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 -8.04n/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))
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 -7.86n/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))
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 -7.72n/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)
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
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)