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Compile Data Set for Download or QSAR

Found 49 hits from Burnham Institute   
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
Caspase-8


(Homo sapiens (human))
BDBM10215
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-[3-(trifluo...)
Show SMILES FC(F)(F)c1cccc(c1)-c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H12F3NO2S/c19-18(20,21)12-5-3-4-11(8-12)13-10-25-17(22-13)16-9-23-14-6-1-2-7-15(14)24-16/h1-8,10,16H,9H2
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2.70E+3n/an/an/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10215
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-[3-(trifluo...)
Show SMILES FC(F)(F)c1cccc(c1)-c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H12F3NO2S/c19-18(20,21)12-5-3-4-11(8-12)13-10-25-17(22-13)16-9-23-14-6-1-2-7-15(14)24-16/h1-8,10,16H,9H2
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4.30E+3 -7.24n/an/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10215
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-[3-(trifluo...)
Show SMILES FC(F)(F)c1cccc(c1)-c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H12F3NO2S/c19-18(20,21)12-5-3-4-11(8-12)13-10-25-17(22-13)16-9-23-14-6-1-2-7-15(14)24-16/h1-8,10,16H,9H2
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6.20E+3n/an/an/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10216
PNG
(BI-7E7 | Burnham Institute Compound 2 | ethyl 2-(2...)
Show SMILES CCOC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3
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3.00E+4n/an/an/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8458
PNG
(5-[(5-phenylthiophen-2-yl)methylidene]-2-sulfanyli...)
Show SMILES O=C1NC(=S)NC(=O)C1=Cc1ccc(s1)-c1ccccc1
Show InChI InChI=1S/C15H10N2O2S2/c18-13-11(14(19)17-15(20)16-13)8-10-6-7-12(21-10)9-4-2-1-3-5-9/h1-8H,(H2,16,17,18,19,20)
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n/an/a 1.20E+3n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8456
PNG
(5-({5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-...)
Show SMILES FC(F)(F)c1ccc(Cl)c(c1)-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1
Show InChI InChI=1S/C16H8ClF3N2O3S/c17-11-3-1-7(16(18,19)20)5-9(11)12-4-2-8(25-12)6-10-13(23)21-15(26)22-14(10)24/h1-6H,(H2,21,22,23,24,26)
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n/an/a 1.30E+3n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8457
PNG
(5-{[5-(3,4-dichlorophenyl)furan-2-yl]methylidene}-...)
Show SMILES Clc1ccc(cc1Cl)-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1
Show InChI InChI=1S/C15H8Cl2N2O3S/c16-10-3-1-7(5-11(10)17)12-4-2-8(22-12)6-9-13(20)18-15(23)19-14(9)21/h1-6H,(H2,18,19,20,21,23)
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n/an/a 2.10E+3n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8459
PNG
(2-[(5Z)-4-oxo-2-sulfanylidene-5-{[5-(thiophen-2-yl...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(s2)-c2cccs2)C1=O
Show InChI InChI=1S/C14H9NO3S4/c16-12(17)7-15-13(18)11(22-14(15)19)6-8-3-4-10(21-8)9-2-1-5-20-9/h1-6H,7H2,(H,16,17)/b11-6-
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n/an/a 2.30E+3n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8464
PNG
(5-{[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyli...)
Show SMILES COc1ccc(cc1Cl)-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1
Show InChI InChI=1S/C16H11ClN2O4S/c1-22-13-4-2-8(6-11(13)17)12-5-3-9(23-12)7-10-14(20)18-16(24)19-15(10)21/h2-7H,1H3,(H2,18,19,20,21,24)
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n/an/a 3.00E+3n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8451
PNG
(2-[(5Z)-5-{[5-(4-bromophenyl)-1,3-thiazol-2-yl]met...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ncc(s2)-c2ccc(Br)cc2)C1=O
Show InChI InChI=1S/C15H9BrN2O3S3/c16-9-3-1-8(2-4-9)11-6-17-12(23-11)5-10-14(21)18(7-13(19)20)15(22)24-10/h1-6H,7H2,(H,19,20)/b10-5-
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n/an/a 4.40E+3n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8460
PNG
(5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}-2-su...)
Show SMILES Clc1ccc(cc1)-c1ccc(C=C2C(=O)NC(=S)NC2=O)o1
Show InChI InChI=1S/C15H9ClN2O3S/c16-9-3-1-8(2-4-9)12-6-5-10(21-12)7-11-13(19)17-15(22)18-14(11)20/h1-7H,(H2,17,18,19,20,22)
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n/an/a 4.40E+3n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8450
PNG
(2-[(5Z)-5-{[5-(3,4-dimethoxyphenyl)-1,3-thiazol-2-...)
Show SMILES COc1ccc(cc1OC)-c1cnc(\C=C2/SC(=S)N(CC(O)=O)C2=O)s1
Show InChI InChI=1S/C17H14N2O5S3/c1-23-10-4-3-9(5-11(10)24-2)13-7-18-14(26-13)6-12-16(22)19(8-15(20)21)17(25)27-12/h3-7H,8H2,1-2H3,(H,20,21)/b12-6-
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n/an/a 5.00E+3n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8463
PNG
(2-[(5Z)-5-{[5-(3,4-dichlorophenyl)furan-2-yl]methy...)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2ccc(o2)-c2ccc(Cl)c(Cl)c2)C1=O
Show InChI InChI=1S/C16H9Cl2NO5S/c17-10-3-1-8(5-11(10)18)12-4-2-9(24-12)6-13-15(22)19(7-14(20)21)16(23)25-13/h1-6H,7H2,(H,20,21)/b13-6-
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n/an/a 5.60E+3n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8452
PNG
(2-[(5Z)-5-({5-[2-chloro-5-(trifluoromethyl)phenyl]...)
Show SMILES OC(=O)CN1C(=O)S\C(=C/c2ccc(o2)-c2cc(ccc2Cl)C(F)(F)F)C1=O
Show InChI InChI=1S/C17H9ClF3NO5S/c18-11-3-1-8(17(19,20)21)5-10(11)12-4-2-9(27-12)6-13-15(25)22(7-14(23)24)16(26)28-13/h1-6H,7H2,(H,23,24)/b13-6-
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n/an/a 5.90E+3n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8449
PNG
(2-[(5Z)-5-{[5-(4-chlorophenyl)-1,3-thiazol-2-yl]me...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ncc(s2)-c2ccc(Cl)cc2)C1=O
Show InChI InChI=1S/C15H9ClN2O3S3/c16-9-3-1-8(2-4-9)11-6-17-12(23-11)5-10-14(21)18(7-13(19)20)15(22)24-10/h1-6H,7H2,(H,19,20)/b10-5-
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n/an/a 1.00E+4n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8461
PNG
(2-[(5Z)-4-oxo-5-[(5-phenylfuran-2-yl)methylidene]-...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ccc(o2)-c2ccccc2)C1=O
Show InChI InChI=1S/C16H11NO4S2/c18-14(19)9-17-15(20)13(23-16(17)22)8-11-6-7-12(21-11)10-4-2-1-3-5-10/h1-8H,9H2,(H,18,19)/b13-8-
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n/an/a 1.66E+4n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8462
PNG
(2-[(5Z)-5-{[5-(4-fluorophenyl)-1,3-thiazol-2-yl]me...)
Show SMILES OC(=O)CN1C(=S)S\C(=C/c2ncc(s2)-c2ccc(F)cc2)C1=O
Show InChI InChI=1S/C15H9FN2O3S3/c16-9-3-1-8(2-4-9)11-6-17-12(23-11)5-10-14(21)18(7-13(19)20)15(22)24-10/h1-6H,7H2,(H,19,20)/b10-5-
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n/an/a 2.24E+4n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10218
PNG
(BI-9C3 | Burnham Institute Compound 4 | phenyl 2-(...)
Show SMILES O=C(Oc1ccccc1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H13NO4S/c20-18(22-12-6-2-1-3-7-12)13-11-24-17(19-13)16-10-21-14-8-4-5-9-15(14)23-16/h1-9,11,16H,10H2
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n/an/a 4.00E+4n/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10216
PNG
(BI-7E7 | Burnham Institute Compound 2 | ethyl 2-(2...)
Show SMILES CCOC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3
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n/an/a 4.00E+4n/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10216
PNG
(BI-7E7 | Burnham Institute Compound 2 | ethyl 2-(2...)
Show SMILES CCOC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C14H13NO4S/c1-2-17-14(16)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,2,7H2,1H3
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n/an/a 4.60E+4n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10219
PNG
(BI-9B11 | Burnham Institute Compound 5 | [2-(2,3-d...)
Show SMILES O=C(Sc1cccs1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C16H11NO3S3/c18-16(23-14-6-3-7-21-14)10-9-22-15(17-10)13-8-19-11-4-1-2-5-12(11)20-13/h1-7,9,13H,8H2
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n/an/a 5.50E+4n/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10218
PNG
(BI-9C3 | Burnham Institute Compound 4 | phenyl 2-(...)
Show SMILES O=C(Oc1ccccc1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H13NO4S/c20-18(22-12-6-2-1-3-7-12)13-11-24-17(19-13)16-10-21-14-8-4-5-9-15(14)23-16/h1-9,11,16H,10H2
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n/an/a 6.00E+4n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10217
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-(furan-2-yl...)
Show SMILES O=C(NCc1ccco1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C17H14N2O4S/c20-16(18-8-11-4-3-7-21-11)12-10-24-17(19-12)15-9-22-13-5-1-2-6-14(13)23-15/h1-7,10,15H,8-9H2,(H,18,20)
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n/an/a 6.00E+4n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10219
PNG
(BI-9B11 | Burnham Institute Compound 5 | [2-(2,3-d...)
Show SMILES O=C(Sc1cccs1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C16H11NO3S3/c18-16(23-14-6-3-7-21-14)10-9-22-15(17-10)13-8-19-11-4-1-2-5-12(11)20-13/h1-7,9,13H,8H2
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n/an/a 6.20E+4n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10222
PNG
(4-chlorophenyl 2-(2,3-dihydro-1,4-benzodioxin-2-yl...)
Show SMILES Clc1ccc(OC(=O)c2csc(n2)C2COc3ccccc3O2)cc1
Show InChI InChI=1S/C18H12ClNO4S/c19-11-5-7-12(8-6-11)23-18(21)13-10-25-17(20-13)16-9-22-14-3-1-2-4-15(14)24-16/h1-8,10,16H,9H2
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n/an/a 7.40E+4n/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10220
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-...)
Show SMILES OC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C12H9NO4S/c14-12(15)7-6-18-11(13-7)10-5-16-8-3-1-2-4-9(8)17-10/h1-4,6,10H,5H2,(H,14,15)
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n/an/a 7.50E+4n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10223
PNG
(BI-9C5 | Burnham Institute Compound 9 | ethyl 2-(2...)
Show SMILES CCOC(=O)c1sc(nc1C)C1COc2ccccc2O1
Show InChI InChI=1S/C15H15NO4S/c1-3-18-15(17)13-9(2)16-14(21-13)12-8-19-10-6-4-5-7-11(10)20-12/h4-7,12H,3,8H2,1-2H3
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n/an/a 8.20E+4n/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8454
PNG
((5E)-5-({5-[2-chloro-5-(trifluoromethyl)phenyl]fur...)
Show SMILES CN1C(=N)NC(=O)\C1=C/c1ccc(o1)-c1cc(ccc1Cl)C(F)(F)F
Show InChI InChI=1S/C16H11ClF3N3O2/c1-23-12(14(24)22-15(23)21)7-9-3-5-13(25-9)10-6-8(16(18,19)20)2-4-11(10)17/h2-7H,1H3,(H2,21,22,24)/b12-7+
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n/an/a 1.00E+5n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8455
PNG
(Creatinine acetic acid analogue 20 | [(5E)-5-{[5-(...)
Show SMILES CN1C(NC(O)=O)=NC(=O)C1=Cc1ccc(o1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C16H12ClN3O4/c1-20-12(14(21)18-15(20)19-16(22)23)8-11-6-7-13(24-11)9-2-4-10(17)5-3-9/h2-8H,1H3,(H,22,23)(H,18,19,21)
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n/an/a>1.00E+5n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10225
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-methyl-1,3-...)
Show SMILES Cc1nc(sc1C(O)=O)C1COc2ccccc2O1
Show InChI InChI=1S/C13H11NO4S/c1-7-11(13(15)16)19-12(14-7)10-6-17-8-4-2-3-5-9(8)18-10/h2-5,10H,6H2,1H3,(H,15,16)
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n/an/a 1.28E+5n/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10221
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N,N-dimethyl-...)
Show SMILES CN(C)C(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C14H14N2O3S/c1-16(2)14(17)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,7H2,1-2H3
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n/an/a 1.29E+5n/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10217
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-(furan-2-yl...)
Show SMILES O=C(NCc1ccco1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C17H14N2O4S/c20-16(18-8-11-4-3-7-21-11)12-10-24-17(19-12)15-9-22-13-5-1-2-6-14(13)23-15/h1-7,10,15H,8-9H2,(H,18,20)
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n/an/a 1.33E+5n/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10224
PNG
(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiaz...)
Show SMILES O=C(N1CCOCC1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C16H16N2O4S/c19-16(18-5-7-20-8-6-18)11-10-23-15(17-11)14-9-21-12-3-1-2-4-13(12)22-14/h1-4,10,14H,5-9H2
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n/an/a 1.50E+5n/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10220
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-...)
Show SMILES OC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C12H9NO4S/c14-12(15)7-6-18-11(13-7)10-5-16-8-3-1-2-4-9(8)17-10/h1-4,6,10H,5H2,(H,14,15)
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n/an/a 1.70E+5n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10219
PNG
(BI-9B11 | Burnham Institute Compound 5 | [2-(2,3-d...)
Show SMILES O=C(Sc1cccs1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C16H11NO3S3/c18-16(23-14-6-3-7-21-14)10-9-22-15(17-10)13-8-19-11-4-1-2-5-12(11)20-13/h1-7,9,13H,8H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10223
PNG
(BI-9C5 | Burnham Institute Compound 9 | ethyl 2-(2...)
Show SMILES CCOC(=O)c1sc(nc1C)C1COc2ccccc2O1
Show InChI InChI=1S/C15H15NO4S/c1-3-18-15(17)13-9(2)16-14(21-13)12-8-19-10-6-4-5-7-11(10)20-12/h4-7,12H,3,8H2,1-2H3
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10217
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N-(furan-2-yl...)
Show SMILES O=C(NCc1ccco1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C17H14N2O4S/c20-16(18-8-11-4-3-7-21-11)12-10-24-17(19-12)15-9-22-13-5-1-2-6-14(13)23-15/h1-7,10,15H,8-9H2,(H,18,20)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Anthrax Lethal Factor (LF)


(Bacillus anthracis)
BDBM8453
PNG
((5E)-5-{[5-(4-chlorophenyl)furan-2-yl]methylidene}...)
Show SMILES CN1C(=N)NC(=O)\C1=C/c1ccc(o1)-c1ccc(Cl)cc1
Show InChI InChI=1S/C15H12ClN3O2/c1-19-12(14(20)18-15(19)17)8-11-6-7-13(21-11)9-2-4-10(16)5-3-9/h2-8H,1H3,(H2,17,18,20)/b12-8+
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n/an/a 2.00E+5n/an/an/an/a7.422



Burnham Institute



Assay Description
Fluorescence peptide cleavage assay was performed in a 96-well plate. Each reaction contained MAPKKide, LF, and the small-molecule inhibitor. The C-t...


J Med Chem 49: 27-30 (2006)


Article DOI: 10.1021/jm050892j
BindingDB Entry DOI: 10.7270/Q2PV6HKJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10225
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-methyl-1,3-...)
Show SMILES Cc1nc(sc1C(O)=O)C1COc2ccccc2O1
Show InChI InChI=1S/C13H11NO4S/c1-7-11(13(15)16)19-12(14-7)10-6-17-8-4-2-3-5-9(8)18-10/h2-5,10H,6H2,1H3,(H,15,16)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10224
PNG
(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiaz...)
Show SMILES O=C(N1CCOCC1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C16H16N2O4S/c19-16(18-5-7-20-8-6-18)11-10-23-15(17-11)14-9-21-12-3-1-2-4-13(12)22-14/h1-4,10,14H,5-9H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



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Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10223
PNG
(BI-9C5 | Burnham Institute Compound 9 | ethyl 2-(2...)
Show SMILES CCOC(=O)c1sc(nc1C)C1COc2ccccc2O1
Show InChI InChI=1S/C15H15NO4S/c1-3-18-15(17)13-9(2)16-14(21-13)12-8-19-10-6-4-5-7-11(10)20-12/h4-7,12H,3,8H2,1-2H3
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10222
PNG
(4-chlorophenyl 2-(2,3-dihydro-1,4-benzodioxin-2-yl...)
Show SMILES Clc1ccc(OC(=O)c2csc(n2)C2COc3ccccc3O2)cc1
Show InChI InChI=1S/C18H12ClNO4S/c19-11-5-7-12(8-6-11)23-18(21)13-10-25-17(20-13)16-9-22-14-3-1-2-4-15(14)24-16/h1-8,10,16H,9H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-8


(Homo sapiens (human))
BDBM10221
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N,N-dimethyl-...)
Show SMILES CN(C)C(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C14H14N2O3S/c1-16(2)14(17)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,7H2,1-2H3
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10221
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-N,N-dimethyl-...)
Show SMILES CN(C)C(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C14H14N2O3S/c1-16(2)14(17)9-8-20-13(15-9)12-7-18-10-5-3-4-6-11(10)19-12/h3-6,8,12H,7H2,1-2H3
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10222
PNG
(4-chlorophenyl 2-(2,3-dihydro-1,4-benzodioxin-2-yl...)
Show SMILES Clc1ccc(OC(=O)c2csc(n2)C2COc3ccccc3O2)cc1
Show InChI InChI=1S/C18H12ClNO4S/c19-11-5-7-12(8-6-11)23-18(21)13-10-25-17(20-13)16-9-22-14-3-1-2-4-15(14)24-16/h1-8,10,16H,9H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-3


(Homo sapiens (human))
BDBM10220
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiazole-...)
Show SMILES OC(=O)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C12H9NO4S/c14-12(15)7-6-18-11(13-7)10-5-16-8-3-1-2-4-9(8)17-10/h1-4,6,10H,5H2,(H,14,15)
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n/an/a>2.00E+5n/an/an/an/a7.522



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10225
PNG
(2-(2,3-dihydro-1,4-benzodioxin-2-yl)-4-methyl-1,3-...)
Show SMILES Cc1nc(sc1C(O)=O)C1COc2ccccc2O1
Show InChI InChI=1S/C13H11NO4S/c1-7-11(13(15)16)19-12(14-7)10-6-17-8-4-2-3-5-9(8)18-10/h2-5,10H,6H2,1H3,(H,15,16)
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10224
PNG
(4-{[2-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3-thiaz...)
Show SMILES O=C(N1CCOCC1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C16H16N2O4S/c19-16(18-5-7-20-8-6-18)11-10-23-15(17-11)14-9-21-12-3-1-2-4-13(12)22-14/h1-4,10,14H,5-9H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair
Caspase-7


(Homo sapiens (human))
BDBM10218
PNG
(BI-9C3 | Burnham Institute Compound 4 | phenyl 2-(...)
Show SMILES O=C(Oc1ccccc1)c1csc(n1)C1COc2ccccc2O1
Show InChI InChI=1S/C18H13NO4S/c20-18(22-12-6-2-1-3-7-12)13-11-24-17(19-13)16-10-21-14-8-4-5-9-15(14)23-16/h1-9,11,16H,10H2
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n/an/a>2.00E+5n/an/an/an/an/an/a



Burnham Institute



Assay Description
Fluorescent assays were carried out in black 96-well plates. Caspase activity was monitored using a Labsystem Fluoroskan II spectrofluorometer with a...


J Med Chem 48: 1649-56 (2005)


Article DOI: 10.1021/jm0493212
BindingDB Entry DOI: 10.7270/Q2GT5KDJ
More data for this
Ligand-Target Pair